CID int64 1 171M | Title stringlengths 2 898 | MolecularFormula stringlengths 1 40 | IUPACName stringlengths 3 2.71k ⌀ | InChI stringlengths 10 3.8k | SMILES stringlengths 1 1.71k | Synonyms stringlengths 2 228k |
|---|---|---|---|---|---|---|
169,492,688 | (3S)-3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxidopyrano[2,3-c]quinolin-6-ium | C25H31NO2 | (3S)-3-(4,8-dimethylnona-3,7-dienyl)-3,5-dimethyl-6-oxidopyrano[2,3-c]quinolin-6-ium | InChI=1S/C25H31NO2/c1-18(2)10-8-11-19(3)12-9-16-25(5)17-15-22-21-13-6-7-14-23(21)26(27)20(4)24(22)28-25/h6-7,10,12-15,17H,8-9,11,16H2,1-5H3/t25-/m0/s1 | CC1=[N+](C2=CC=CC=C2C3=C1O[C@@](C=C3)(C)CCC=C(C)CCC=C(C)C)[O-] | [] |
169,492,689 | 2-(2-hydroxy-2-methyl-4-oxo-3H-chromen-5-yl)acetic acid | C12H12O5 | 2-[(2S)-2-hydroxy-2-methyl-4-oxo-3H-chromen-5-yl]acetic acid | InChI=1S/C12H12O5/c1-12(16)6-8(13)11-7(5-10(14)15)3-2-4-9(11)17-12/h2-4,16H,5-6H2,1H3,(H,14,15)/t12-/m0/s1 | C[C@]1(CC(=O)C2=C(C=CC=C2O1)CC(=O)O)O | ['BSM3', '2-(2-hydroxy-2-methyl-4-oxo-3H-chromen-5-yl)acetic acid'] |
169,492,690 | 16-Chloro-4,10-dihydroxy-6,15-dimethoxy-6-methyl-17-(trichloromethyl)-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione | C24H14Cl4O8 | (6S)-16-chloro-4,10-dihydroxy-6,15-dimethoxy-6-methyl-17-(trichloromethyl)-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione | InChI=1S/C24H14Cl4O8/c1-23(35-3)15-14(22(33)36-23)19(31)13-12(20(15)32)17(29)8-5-4-7-6-9(24(26,27)28)16(25)21(34-2)10(7)11(8)18(13)30/h4-6,31-32H,1-3H3/t23-/m0/s1 | C[C@]1(C2=C(C3=C(C(=C2C(=O)O1)O)C(=O)C4=C(C3=O)C=CC5=CC(=C(C(=C54)OC)Cl)C(Cl)(Cl)Cl)O)OC | ['Allocyclinone A'] |
169,492,691 | 16-Chloro-4,10-dihydroxy-6,15-dimethoxy-6,17-dimethyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14(19),15,17,20-octaene-2,8,12-trione | C24H17ClO8 | (6S)-16-chloro-4,10-dihydroxy-6,15-dimethoxy-6,17-dimethyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14(19),15,17,20-octaene-2,8,12-trione | InChI=1S/C24H17ClO8/c1-8-7-9-5-6-10-12(11(9)22(31-3)17(8)25)19(27)14-13(18(10)26)21(29)16-15(20(14)28)23(30)33-24(16,2)32-4/h5-7,28-29H,1-4H3/t24-/m0/s1 | CC1=CC2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C(=C5C(=C4O)[C@@](OC5=O)(C)OC)O)C(=C1Cl)OC | ['Allocyclinone B'] |
169,492,692 | 16-Chloro-17-(chloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione | C24H16Cl2O8 | (6S)-16-chloro-17-(chloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione | InChI=1S/C24H16Cl2O8/c1-24(33-3)16-15(23(31)34-24)20(29)14-13(21(16)30)18(27)10-5-4-8-6-9(7-25)17(26)22(32-2)11(8)12(10)19(14)28/h4-6,29-30H,7H2,1-3H3/t24-/m0/s1 | C[C@]1(C2=C(C3=C(C(=C2C(=O)O1)O)C(=O)C4=C(C3=O)C=CC5=CC(=C(C(=C54)OC)Cl)CCl)O)OC | ['Allocyclinone C'] |
169,492,693 | 16-Chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione | C24H15Cl3O8 | (6S)-16-chloro-17-(dichloromethyl)-4,10-dihydroxy-6,15-dimethoxy-6-methyl-7-oxapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-1(13),3(11),4,9,14,16,18,20-octaene-2,8,12-trione | InChI=1S/C24H15Cl3O8/c1-24(34-3)15-14(23(32)35-24)19(30)13-12(20(15)31)17(28)8-5-4-7-6-9(22(26)27)16(25)21(33-2)10(7)11(8)18(13)29/h4-6,22,30-31H,1-3H3/t24-/m0/s1 | C[C@]1(C2=C(C3=C(C(=C2C(=O)O1)O)C(=O)C4=C(C3=O)C=CC5=CC(=C(C(=C54)OC)Cl)C(Cl)Cl)O)OC | ['Allocyclinone D'] |
169,492,694 | (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16Z,20R,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,18-dione | C36H50O9 | (1R,4S,4'S,5'S,6R,6'S,8R,10E,13R,14E,16E,20R,21R,24S)-4',21,24-trihydroxy-5',11,13,22-tetramethyl-6'-[(E)-4-methylpent-2-en-2-yl]spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2,18-dione | InChI=1S/C36H50O9/c1-19(2)13-23(6)31-24(7)29(37)18-35(45-31)17-26-16-25(44-35)12-11-21(4)14-20(3)9-8-10-27-33(39)43-32-30(38)22(5)15-28(34(40)42-26)36(27,32)41/h8-11,13,15,19-20,24-26,28-32,37-38,41H,12,14,16-18H2,1-7H3/b9-8+,21-11+,23-13+,27-10-/t20-,24-,25+,26-,28-,29-,30+,31+,32+,35-,36+/m0/s1 | C[C@@H]/1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C[C@@H]([C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)O)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C\C=C1)/C(=O)O5)O)O)C)/C | [] |
169,492,695 | 12-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-propyl-11-azabicyclo[8.2.1]trideca-1(12),10(13)-diene | C25H33N3O | (2S)-12-[[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]methyl]-2-propyl-11-azabicyclo[8.2.1]trideca-1(12),10(13)-diene | InChI=1S/C25H33N3O/c1-3-10-18-11-7-5-4-6-8-12-19-15-20(18)22(27-19)16-24-25(29-2)17-23(28-24)21-13-9-14-26-21/h9,13-18,26-27H,3-8,10-12H2,1-2H3/t18-/m0/s1 | CCC[C@H]1CCCCCCCC2=CC1=C(N2)C=C3C(=CC(=N3)C4=CC=CN4)OC | ['Propyl-metacyclooctylprodiginine'] |
169,492,696 | 3-hydroxy-7-methoxy-7-methyl-2-[(E)-pent-1-enyl]-6H-pyrano[2,3-c]pyrrole-4,5-dione | C14H17NO5 | (7S)-3-hydroxy-7-methoxy-7-methyl-2-[(E)-pent-1-enyl]-6H-pyrano[2,3-c]pyrrole-4,5-dione | InChI=1S/C14H17NO5/c1-4-5-6-7-8-10(16)11(17)9-12(20-8)14(2,19-3)15-13(9)18/h6-7,16H,4-5H2,1-3H3,(H,15,18)/b7-6+/t14-/m0/s1 | CCC/C=C/C1=C(C(=O)C2=C(O1)[C@](NC2=O)(C)OC)O | ['Pyranterrone H', '3-hydroxy-7-methoxy-7-methyl-2-[(E)-pent-1-enyl]-6H-pyrano[2,3-c]pyrrole-4,5-dione'] |
169,492,697 | 3-hydroxy-7-(hydroxymethyl)-2-[(E)-pent-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione | C13H15NO5 | (7S)-3-hydroxy-7-(hydroxymethyl)-2-[(E)-pent-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione | InChI=1S/C13H15NO5/c1-2-3-4-5-8-10(16)11(17)9-12(19-8)7(6-15)14-13(9)18/h4-5,7,15-16H,2-3,6H2,1H3,(H,14,18)/b5-4+/t7-/m0/s1 | CCC/C=C/C1=C(C(=O)C2=C(O1)[C@@H](NC2=O)CO)O | ['Pyranterrone F', '3-hydroxy-7-(hydroxymethyl)-2-[(E)-pent-1-enyl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione'] |
169,492,698 | 3,7-dihydroxy-7-(hydroxymethyl)-2-[(E)-pent-1-enyl]-6H-pyrano[2,3-c]pyrrole-4,5-dione | C13H15NO6 | (7S)-3,7-dihydroxy-7-(hydroxymethyl)-2-[(E)-pent-1-enyl]-6H-pyrano[2,3-c]pyrrole-4,5-dione | InChI=1S/C13H15NO6/c1-2-3-4-5-7-9(16)10(17)8-11(20-7)13(19,6-15)14-12(8)18/h4-5,15-16,19H,2-3,6H2,1H3,(H,14,18)/b5-4+/t13-/m0/s1 | CCC/C=C/C1=C(C(=O)C2=C(O1)[C@](NC2=O)(CO)O)O | ['Pyranterrone G', '3,7-dihydroxy-7-(hydroxymethyl)-2-[(E)-pent-1-enyl]-6H-pyrano[2,3-c]pyrrole-4,5-dione'] |
169,492,699 | 1-(1H-imidazol-5-yl)-8-methyldecan-1-one | C14H24N2O | (8S)-1-(1H-imidazol-5-yl)-8-methyldecan-1-one | InChI=1S/C14H24N2O/c1-3-12(2)8-6-4-5-7-9-14(17)13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)/t12-/m0/s1 | CC[C@H](C)CCCCCCC(=O)C1=CN=CN1 | ['Bulbimidazole A', '1-(1H-imidazol-5-yl)-8-methyldecan-1-one'] |
169,492,700 | methyl (2S)-2,13-dimethyltetradecanoate | C17H34O2 | methyl (2S)-2,13-dimethyltetradecanoate | InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1 | C[C@@H](CCCCCCCCCCC(C)C)C(=O)OC | [] |
169,492,701 | 5',6',7'-Trihydroxy-3'-methylspiro[1,3-dihydroquinazoline-2,9'-benzo[][2]benzouran]-4,4'-dione | C20H14N2O6 | (2R)-5',6',7'-trihydroxy-3'-methylspiro[1,3-dihydroquinazoline-2,9'-benzo[f][2]benzofuran]-4,4'-dione | InChI=1S/C20H14N2O6/c1-8-14-11(7-28-8)20(21-12-5-3-2-4-9(12)19(27)22-20)10-6-13(23)16(24)18(26)15(10)17(14)25/h2-7,21,23-24,26H,1H3,(H,22,27)/t20-/m1/s1 | CC1=C2C(=CO1)[C@]3(C4=CC(=C(C(=C4C2=O)O)O)O)NC5=CC=CC=C5C(=O)N3 | ['Isofuranonaphthoquinone G', "5',6',7'-trihydroxy-3'-methylspiro[1,3-dihydroquinazoline-2,9'-benzo[][2]benzouran]-4,4'-dione"] |
169,492,702 | (6S)-8,9-dihydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one | C22H18O8 | (6S)-8,9-dihydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one | InChI=1S/C22H18O8/c1-27-18-7-11(4-6-15(18)23)3-5-12-8-19-20(21(26)29-12)13-9-16(24)17(25)10-14(13)22(28-2)30-19/h3-10,22-25H,1-2H3/b5-3+/t22-/m0/s1 | CO[C@@H]1C2=CC(=C(C=C2C3=C(O1)C=C(OC3=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O | ['8,9-dihydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-6-methoxy-6H-pyrano[4,3-c]isochromen-1-one'] |
169,492,703 | methyl (2E)-2-hydroxyimino-3-[7-[(E)-2-[3-[(2E)-2-hydroxyimino-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-enyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethenyl]-1H-indol-3-yl]propanoate | C34H36N4O6 | methyl (2E)-2-hydroxyimino-3-[7-[(E)-2-[3-[(2E)-2-hydroxyimino-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-enyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]ethenyl]-1H-indol-3-yl]propanoate | InChI=1S/C34H36N4O6/c1-20(2)14-22-17-34(3,38-19-24(16-29(37-42)33(40)44-5)27-11-7-10-26(22)31(27)38)13-12-21-8-6-9-25-23(18-35-30(21)25)15-28(36-41)32(39)43-4/h6-14,18-19,22,35,41-42H,15-17H2,1-5H3/b13-12+,36-28+,37-29+ | CC(=CC1CC(N2C=C(C3=C2C1=CC=C3)C/C(=N\O)/C(=O)OC)(C)/C=C/C4=C5C(=CC=C4)C(=CN5)C/C(=N\O)/C(=O)OC)C | [] |
169,492,704 | (E)-N-[(2S)-1-hydroxy-3-[(R)-[(R)-methylsulinyl]methylsulinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide | C13H19N3O6S2 | (E)-N-[(2S)-1-hydroxy-3-[(S)-[(S)-methylsulfinyl]methylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide | InChI=1S/C13H19N3O6S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-24(22)7-23(2)21/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23-,24-/m0/s1 | CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@](=O)C[S@@](=O)C | ['Sparoxomycin A2'] |
169,492,705 | Methyl 5-hydroxy-2-[3-hydroxy-2-(3-methoxy-2-methyl-3-oxopropoxy)carbonyl-5-methylphenoxy]-3-methoxy-6-nitrobenzoate | C22H23NO12 | methyl 5-hydroxy-2-[3-hydroxy-2-[(2S)-3-methoxy-2-methyl-3-oxopropoxy]carbonyl-5-methylphenoxy]-3-methoxy-6-nitrobenzoate | InChI=1S/C22H23NO12/c1-10-6-12(24)16(22(28)34-9-11(2)20(26)32-4)14(7-10)35-19-15(31-3)8-13(25)18(23(29)30)17(19)21(27)33-5/h6-8,11,24-25H,9H2,1-5H3/t11-/m0/s1 | CC1=CC(=C(C(=C1)OC2=C(C=C(C(=C2C(=O)OC)[N+](=O)[O-])O)OC)C(=O)OC[C@H](C)C(=O)OC)O | ['Pseudogymnoascin A'] |
169,492,706 | Dimethyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate | C13H16O9 | dimethyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate | InChI=1S/C13H16O9/c1-19-8(14)4-5-13(18)7(6-9(15)22-13)10(11(16)20-2)12(17)21-3/h18H,4-6H2,1-3H3/t13-/m0/s1 | COC(=O)CC[C@]1(C(=C(C(=O)OC)C(=O)OC)CC(=O)O1)O | ['Ghanamycin A', 'dimethyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate'] |
169,492,707 | Dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate | C19H28O9 | dibutyl 2-[(2S)-2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate | InChI=1S/C19H28O9/c1-4-6-10-26-17(22)16(18(23)27-11-7-5-2)13-12-15(21)28-19(13,24)9-8-14(20)25-3/h24H,4-12H2,1-3H3/t19-/m0/s1 | CCCCOC(=O)C(=C1CC(=O)O[C@]1(CCC(=O)OC)O)C(=O)OCCCC | ['Ghanamycin B', 'dibutyl 2-[2-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxooxolan-3-ylidene]propanedioate'] |
169,492,708 | 1-[2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid | C22H23NO7 | (1S)-1-[2,6-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-7-hydroxy-2-(2-hydroxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid | InChI=1S/C22H23NO7/c1-11(2)3-4-12-5-6-15(25)18(20(12)27)19-17-14(21(28)23(19)7-8-24)9-13(22(29)30)10-16(17)26/h3,5-6,9-10,19,24-27H,4,7-8H2,1-2H3,(H,29,30)/t19-/m0/s1 | CC(=CCC1=C(C(=C(C=C1)O)[C@@H]2C3=C(C=C(C=C3O)C(=O)O)C(=O)N2CCO)O)C | ['Irpexine'] |
169,492,709 | (3S)-3-methoxytetracosanoic acid | C25H50O3 | (3S)-3-methoxytetracosanoic acid | InChI=1S/C25H50O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-2)23-25(26)27/h24H,3-23H2,1-2H3,(H,26,27)/t24-/m0/s1 | CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)O)OC | ['3-Methoxytetracosanoic acid'] |
169,492,710 | 3-(1-hydroxyhex-4-enyl)-4-methyl-2H-uran-5-one | C11H16O3 | 3-[(1S)-1-hydroxyhex-4-enyl]-4-methyl-2H-furan-5-one | InChI=1S/C11H16O3/c1-3-4-5-6-10(12)9-7-14-11(13)8(9)2/h3-4,10,12H,5-7H2,1-2H3/t10-/m0/s1 | CC=CCC[C@@H](C1=C(C(=O)OC1)C)O | ['Trichocyalide B', '3-(1-hydroxyhex-4-enyl)-4-methyl-2H-uran-5-one'] |
169,492,711 | 9-Hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one | C21H17NO4 | (9S)-9-hydroxy-7,9-dimethoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1,3(8),4,6,11,13,15(19),16-octaen-18-one | InChI=1S/C21H17NO4/c1-11-9-12-7-8-15(23)18-17(12)14(10-11)22-20(18)13-5-4-6-16(25-2)19(13)21(22,24)26-3/h4-10,24H,1-3H3/t21-/m0/s1 | CC1=CC2=C3C(=C1)N4C(=C3C(=O)C=C2)C5=C([C@]4(O)OC)C(=CC=C5)OC | [] |
169,492,712 | 2,18-Dihydroxy-7-methoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-9-one | C20H15NO4 | (2S)-2,18-dihydroxy-7-methoxy-13-methyl-10-azapentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),3(8),4,6,11,13,15(19),16-octaen-9-one | InChI=1S/C20H15NO4/c1-10-8-11-6-7-14(22)18-16(11)13(9-10)21-19(23)17-12(20(18,21)24)4-3-5-15(17)25-2/h3-9,22,24H,1-2H3/t20-/m0/s1 | CC1=CC2=C3C(=C1)N4C(=O)C5=C([C@@]4(C3=C(C=C2)O)O)C=CC=C5OC | [] |
169,492,713 | 6-hydroxy-5-(1-hydroxy-4-methoxy-3-oxo-2H-isoindol-1-yl)-2-methylnaphthalene-1,4-dione | C20H15NO6 | 6-hydroxy-5-[(1S)-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-1-yl]-2-methylnaphthalene-1,4-dione | InChI=1S/C20H15NO6/c1-9-8-13(23)15-10(18(9)24)6-7-12(22)17(15)20(26)11-4-3-5-14(27-2)16(11)19(25)21-20/h3-8,22,26H,1-2H3,(H,21,25)/t20-/m0/s1 | CC1=CC(=O)C2=C(C1=O)C=CC(=C2[C@]3(C4=C(C(=CC=C4)OC)C(=O)N3)O)O | ['6-hydroxy-5-(1-hydroxy-4-methoxy-3-oxo-2H-isoindol-1-yl)-2-methylnaphthalene-1,4-dione'] |
169,492,714 | (2S)-2-[(E)-hexadec-7-enyl]-3-methylidenebutanedioic acid | C21H36O4 | (2S)-2-[(E)-hexadec-7-enyl]-3-methylidenebutanedioic acid | InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(21(24)25)18(2)20(22)23/h10-11,19H,2-9,12-17H2,1H3,(H,22,23)(H,24,25)/b11-10+/t19-/m0/s1 | CCCCCCCC/C=C/CCCCCC[C@@H](C(=C)C(=O)O)C(=O)O | [] |
169,492,715 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]propanoyl]amino]butyl]-hydroxyimino-oxidoazanium | C36H63N11O19 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]propanoyl]amino]butyl]-hydroxyimino-oxidoazanium | InChI=1S/C36H63N11O19/c1-4-5-6-7-8-11-21(50)16-25(51)37-17-26(52)42-28(29(53)36(61)62)34(58)41-24(18-48)32(56)43-27(20(3)49)33(57)39-22(12-9-14-46(65)44-63)31(55)38-19(2)30(54)40-23(35(59)60)13-10-15-47(66)45-64/h19-24,27-29,48-50,53,63-64H,4-18H2,1-3H3,(H,37,51)(H,38,55)(H,39,57)(H,40,54)(H,41,58)(H,42,52)(H,43,56)(H,... | CCCCCCC[C@H](CC(=O)NCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)N[C@@H](C)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)O)O | [] |
169,492,716 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]propanoyl]amino]butyl]-hydroxyimino-oxidoazanium | C38H67N11O19 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]propanoyl]amino]butyl]-hydroxyimino-oxidoazanium | InChI=1S/C38H67N11O19/c1-4-5-6-7-8-9-10-13-23(52)18-27(53)39-19-28(54)44-30(31(55)38(63)64)36(60)43-26(20-50)34(58)45-29(22(3)51)35(59)41-24(14-11-16-48(67)46-65)33(57)40-21(2)32(56)42-25(37(61)62)15-12-17-49(68)47-66/h21-26,29-31,50-52,55,65-66H,4-20H2,1-3H3,(H,39,53)(H,40,57)(H,41,59)(H,42,56)(H,43,60)(H,44,54)(H,45,... | CCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)N[C@@H](C)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)O)O | [] |
169,492,717 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxytetradecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]propanoyl]amino]butyl]-hydroxyimino-oxidoazanium | C40H71N11O19 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxytetradecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]propanoyl]amino]butyl]-hydroxyimino-oxidoazanium | InChI=1S/C40H71N11O19/c1-4-5-6-7-8-9-10-11-12-15-25(54)20-29(55)41-21-30(56)46-32(33(57)40(65)66)38(62)45-28(22-52)36(60)47-31(24(3)53)37(61)43-26(16-13-18-50(69)48-67)35(59)42-23(2)34(58)44-27(39(63)64)17-14-19-51(70)49-68/h23-28,31-33,52-54,57,67-68H,4-22H2,1-3H3,(H,41,55)(H,42,59)(H,43,61)(H,44,58)(H,45,62)(H,46,56)... | CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)N[C@@H](C)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)O)O | [] |
169,492,718 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium | C36H63N11O20 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazanium | InChI=1S/C36H63N11O20/c1-3-4-5-6-7-10-20(51)15-25(52)37-16-26(53)42-28(29(54)36(62)63)34(59)41-24(18-49)32(57)43-27(19(2)50)33(58)38-21(11-8-13-46(66)44-64)30(55)40-23(17-48)31(56)39-22(35(60)61)12-9-14-47(67)45-65/h19-24,27-29,48-51,54,64-65H,3-18H2,1-2H3,(H,37,52)(H,38,58)(H,39,56)(H,40,55)(H,41,59)(H,42,53)(H,43,57)... | CCCCCCC[C@H](CC(=O)NCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)N[C@@H](CO)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)O)O | [] |
169,492,719 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazaniu... | C38H67N11O20 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxydodecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoazaniu... | InChI=1S/C38H67N11O20/c1-3-4-5-6-7-8-9-12-22(53)17-27(54)39-18-28(55)44-30(31(56)38(64)65)36(61)43-26(20-51)34(59)45-29(21(2)52)35(60)40-23(13-10-15-48(68)46-66)32(57)42-25(19-50)33(58)41-24(37(62)63)14-11-16-49(69)47-67/h21-26,29-31,50-53,56,66-67H,3-20H2,1-2H3,(H,39,54)(H,40,60)(H,41,58)(H,42,57)(H,43,61)(H,44,55)(H,... | CCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)N[C@@H](CO)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)O)O | [] |
169,492,720 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxytetradecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoaza... | C40H71N11O20 | (Z)-[(4R)-4-carboxy-4-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R,3R)-3-carboxy-3-hydroxy-2-[[2-[[(3R)-3-hydroxytetradecanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[(Z)-hydroxyimino(oxido)azaniumyl]pentanoyl]amino]-3-hydroxypropanoyl]amino]butyl]-hydroxyimino-oxidoaza... | InChI=1S/C40H71N11O20/c1-3-4-5-6-7-8-9-10-11-14-24(55)19-29(56)41-20-30(57)46-32(33(58)40(66)67)38(63)45-28(22-53)36(61)47-31(23(2)54)37(62)42-25(15-12-17-50(70)48-68)34(59)44-27(21-52)35(60)43-26(39(64)65)16-13-18-51(71)49-69/h23-28,31-33,52-55,58,68-69H,3-22H2,1-2H3,(H,41,56)(H,42,62)(H,43,60)(H,44,59)(H,45,63)(H,46,... | CCCCCCCCCCC[C@H](CC(=O)NCC(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)N[C@@H](CO)C(=O)N[C@H](CCC/[N+](=N/O)/[O-])C(=O)O)O | [] |
169,492,721 | (2R,3S)-4-[[(2S)-1-[[(2R)-1-[[(3R,9S,12R,15S)-9-(3-amino-3-oxopropyl)-3,12-bis[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-15-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid | C44H76N14O19 | (2R,3S)-4-[[(2S)-1-[[(2R)-1-[[(3R,9S,12R,15S)-9-(3-amino-3-oxopropyl)-3,12-bis[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-15-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(dodecanoylamino)-2-hydroxy-4-oxobutanoic acid | InChI=1S/C44H76N14O19/c1-2-3-4-5-6-7-8-9-10-17-33(62)54-35(36(64)44(72)73)43(71)53-31(25-60)42(70)52-30(24-59)41(69)50-27-14-11-20-46-37(65)26(15-12-21-57(76)55-74)48-34(63)23-47-38(66)29(18-19-32(45)61)51-40(68)28(49-39(27)67)16-13-22-58(77)56-75/h26-31,35-36,59-60,64,76-77H,2-25H2,1H3,(H2,45,61)(H,46,65)(H,47,66)(H,4... | CCCCCCCCCCCC(=O)N[C@@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCCN(N=O)O)CCC(=O)N)CCCN(N=O)O | [] |
169,492,722 | (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium | C45H80N14O18 | (Z)-3-[(3R,9S,12R,15S)-9-(4-aminobutyl)-15-[[(2R)-2-[[(2S)-2-[[(2S,3R)-3-carboxy-2-(dodecanoylamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-12-[3-[hydroxy(nitroso)amino]propyl]-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclooctadec-3-yl]propyl-hydroxyimino-oxidoazanium | InChI=1S/C45H80N14O18/c1-2-3-4-5-6-7-8-9-10-20-34(62)55-36(37(64)45(72)73)44(71)54-33(27-61)43(70)53-32(26-60)42(69)52-30-17-13-22-47-38(65)28(18-14-23-58(76)56-74)49-35(63)25-48-39(66)29(16-11-12-21-46)50-41(68)31(51-40(30)67)19-15-24-59(77)57-75/h28-33,36-37,60-61,64,74,77H,2-27,46H2,1H3,(H,47,65)(H,48,66)(H,49,63)(H... | CCCCCCCCCCCC(=O)N[C@@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](CO)C(=O)N[C@H]1CCCNC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCCN(N=O)O)CCCCN)CCC/[N+](=N/O)/[O-] | [] |
169,492,723 | (13E,17E,21E,29E)-48-(10-amino-7-hydroxy-4-methyldecan-2-yl)-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,11,15,17,19,21,25,31,33,39,41,47-dodecamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one | C76H141NO23 | 48-(10-amino-7-hydroxy-4-methyldecan-2-yl)-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,11,15,17,19,21,25,31,33,39,41,47-dodecamethyl-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one | InChI=1S/C76H141NO23/c1-40(25-28-54(79)22-19-31-77)32-48(9)75-53(14)62(87)38-57(82)37-61(86)51(12)70(93)50(11)59(84)35-55(80)29-26-43(4)66(89)44(5)27-30-56(81)36-60(85)52(13)71(94)63(98-76-74(97)73(96)72(95)64(39-78)99-76)34-47(8)68(91)46(7)33-45(6)67(90)41(2)20-18-21-42(3)69(92)49(10)58(83)23-16-15-17-24-65(88)100-75/... | CC1CCC(CC(C(C(C(C(CC(CC(C(C(OC(=O)CCCCCC(C(C(C(CC=CC(C(C(=CC(C(C(=CC(C(C(C(CC(C=CC(C1O)C)O)O)C)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)O)C)C)O)C)C)O)C)O)C(C)CC(C)CCC(CCCN)O)C)O)O)O)C)O)C)O)O | ['Quadoctomycin'] |
169,492,724 | 3-[(9E)-15-(4,6-dimethyloctan-2-yl)-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]propanamide | C27H44N4O6 | 3-[(9Z)-15-(4,6-dimethyloctan-2-yl)-7,14-dimethyl-11-methylidene-2,5,8,13-tetraoxo-1-oxa-4,7,12-triazacyclopentadec-9-en-3-yl]propanamide | InChI=1S/C27H44N4O6/c1-8-16(2)13-17(3)14-18(4)25-20(6)26(35)29-19(5)9-12-24(34)31(7)15-23(33)30-21(27(36)37-25)10-11-22(28)32/h9,12,16-18,20-21,25H,5,8,10-11,13-15H2,1-4,6-7H3,(H2,28,32)(H,29,35)(H,30,33)/b12-9- | CCC(C)CC(C)CC(C)C1C(C(=O)NC(=C)/C=C\C(=O)N(CC(=O)NC(C(=O)O1)CCC(=O)N)C)C | ['Rakicidin F'] |
169,492,725 | (1S,3R,4S,5S,9R,12Z,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,16,16-trimethylspiro[2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-14,2'-oxirane]-7,11-dione | C32H43BrO10 | (1S,3R,4S,5S,9R,12E,14R)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-9-[(1R)-1-hydroxyethyl]-4,16,16-trimethylspiro[2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-14,2'-oxirane]-7,11-dione | InChI=1S/C32H43BrO10/c1-17(7-10-23(38-6)21-11-20(35)8-9-22(21)33)29-18(2)25-14-32(43-29)30(4,5)15-31(16-39-31)26(42-32)13-28(37)40-24(19(3)34)12-27(36)41-25/h8-9,11,13,17-19,23-25,29,34-35H,7,10,12,14-16H2,1-6H3/b26-13+/t17-,18-,19+,23-,24+,25-,29+,31+,32+/m0/s1 | C[C@H]1[C@@H]2C[C@]3(C(C[C@@]4(CO4)/C(=C\C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C5=C(C=CC(=C5)O)Br)OC | [] |
169,492,726 | (1S,3R,4S,5S,9R,12Z,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione | C32H45BrO10 | (1S,3R,4S,5S,9R,12E,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione | InChI=1S/C32H45BrO10/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14+/t17-,18-,19+,23-,24+,25-,29+,31-,32+/m0/s1 | C[C@H]1[C@@H]2C[C@]3(C(C[C@](/C(=C\C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)O)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC | [] |
169,492,727 | (15E)-15-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-diene | C27H35N3O | (15E)-15-[3-methoxy-5-(1H-pyrrol-2-yl)pyrrol-2-ylidene]-13-propan-2-yl-2-azatricyclo[10.2.1.13,14]hexadeca-1(14),3(16)-diene | InChI=1S/C27H35N3O/c1-17(2)24-19-12-9-7-5-4-6-8-11-18-15-20(24)26(29-18)25(19)27-23(31-3)16-22(30-27)21-13-10-14-28-21/h10,13-17,19,24,28-29H,4-9,11-12H2,1-3H3/b27-25+ | CC(C)C1C\2CCCCCCCCC3=CC1=C(/C2=C/4\C(=CC(=N4)C5=CC=CN5)OC)N3 | [] |
169,492,728 | (1S,3R,4S,5S,9R,12Z,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroperoxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione | C32H45BrO11 | (1S,3R,4S,5S,9R,12E,14S)-3-[(2S,5S)-5-(2-bromo-5-hydroxyphenyl)-5-methoxypentan-2-yl]-14-hydroperoxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadec-12-ene-7,11-dione | InChI=1S/C32H45BrO11/c1-17(8-11-23(39-7)21-12-20(35)9-10-22(21)33)29-18(2)25-15-32(43-29)30(4,5)16-31(6,44-38)26(42-32)14-28(37)40-24(19(3)34)13-27(36)41-25/h9-10,12,14,17-19,23-25,29,34-35,38H,8,11,13,15-16H2,1-7H3/b26-14+/t17-,18-,19+,23-,24+,25-,29+,31-,32+/m0/s1 | C[C@H]1[C@@H]2C[C@]3(C(C[C@](/C(=C\C(=O)O[C@H](CC(=O)O2)[C@@H](C)O)/O3)(C)OO)(C)C)O[C@@H]1[C@@H](C)CC[C@@H](C4=C(C=CC(=C4)O)Br)OC | [] |
169,492,729 | (E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide | C13H23NO3 | (E,2S)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide | InChI=1S/C13H23NO3/c1-4-5-6-7-10(2)12(16)11(3)13(17)14-8-9-15/h7,11,15H,4-6,8-9H2,1-3H3,(H,14,17)/b10-7+/t11-/m0/s1 | CCCC/C=C(\C)/C(=O)[C@H](C)C(=O)NCCO | ['Asenjonamide A', '(E)-N-(2-hydroxyethyl)-2,4-dimethyl-3-oxonon-4-enamide'] |
169,492,730 | 2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethyl-7-oxonona-3,8-dienyl]-2H-uran-5-one | C21H24O5 | (2S)-2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethyl-7-oxonona-3,8-dienyl]-2H-furan-5-one | InChI=1S/C21H24O5/c1-13(2)18(23)9-7-14(3)5-4-6-15-11-20(26-21(15)25)17-12-16(22)8-10-19(17)24/h5,8,10-12,20,22,24H,1,4,6-7,9H2,2-3H3/b14-5+/t20-/m0/s1 | CC(=C)C(=O)CC/C(=C/CCC1=C[C@H](OC1=O)C2=C(C=CC(=C2)O)O)/C | ['(+/-)-dayaolingzhiol C', '2-(2,5-dihydroxyphenyl)-4-[(3E)-4,8-dimethyl-7-oxonona-3,8-dienyl]-2H-uran-5-one'] |
169,492,731 | 2-(2,5-dihydroxyphenyl)-4-[(3E,6E)-8-methoxy-4,8-dimethylnona-3,6-dienyl]-2H-uran-5-one | C22H28O5 | (2S)-2-(2,5-dihydroxyphenyl)-4-[(3E,6E)-8-methoxy-4,8-dimethylnona-3,6-dienyl]-2H-furan-5-one | InChI=1S/C22H28O5/c1-15(8-6-12-22(2,3)26-4)7-5-9-16-13-20(27-21(16)25)18-14-17(23)10-11-19(18)24/h6-7,10-14,20,23-24H,5,8-9H2,1-4H3/b12-6+,15-7+/t20-/m0/s1 | C/C(=C\CCC1=C[C@H](OC1=O)C2=C(C=CC(=C2)O)O)/C/C=C/C(C)(C)OC | ['(+/-)-dayaolingzhiol D', '2-(2,5-dihydroxyphenyl)-4-[(3E,6E)-8-methoxy-4,8-dimethylnona-3,6-dienyl]-2H-uran-5-one'] |
169,492,732 | 5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyuran-2-one | C23H30O5 | (5S)-5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyfuran-2-one | InChI=1S/C23H30O5/c1-5-27-23(20-14-19(24)12-13-21(20)25)15-18(22(26)28-23)11-7-10-17(4)9-6-8-16(2)3/h8,10,12-15,24-25H,5-7,9,11H2,1-4H3/b17-10+/t23-/m0/s1 | CCO[C@]1(C=C(C(=O)O1)CC/C=C(\C)/CCC=C(C)C)C2=C(C=CC(=C2)O)O | ['(+/-)-dayaolingzhiol E', '5-(2,5-dihydroxyphenyl)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-ethoxyuran-2-one'] |
169,492,733 | 5-[3-[(E)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-enyl]-5-(2-methylprop-1-enyl)uran-2-yl]-4-hydroxy-3-[(2E,6E)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-6-methylcyclohexa-3,5-diene-1,2-dione | C44H56O7 | 5-[3-[(E)-6-(2,6-dihydroxy-4-methylphenyl)-4-methylhex-4-enyl]-5-(2-methylprop-1-enyl)furan-2-yl]-4-hydroxy-3-[(2E,6E,9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-6-methylcyclohexa-3,5-diene-1,2-dione | InChI=1S/C44H56O7/c1-26(2)20-34(45)22-30(7)14-10-12-28(5)17-19-37-42(49)40(32(9)41(48)43(37)50)44-33(25-35(51-44)21-27(3)4)15-11-13-29(6)16-18-36-38(46)23-31(8)24-39(36)47/h14,16-17,20-21,23-25,34,45-47,49H,10-13,15,18-19,22H2,1-9H3/b28-17+,29-16+,30-14+/t34-/m1/s1 | CC1=CC(=C(C(=C1)O)C/C=C(\C)/CCCC2=C(OC(=C2)C=C(C)C)C3=C(C(=O)C(=O)C(=C3O)C/C=C(\C)/CC/C=C(\C)/C[C@@H](C=C(C)C)O)C)O | [] |
169,492,734 | 6-(Hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol | C12H16O4 | (3S)-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol | InChI=1S/C12H16O4/c1-12(2)10(15)5-8-3-7(6-13)4-9(14)11(8)16-12/h3-4,10,13-15H,5-6H2,1-2H3/t10-/m0/s1 | CC1([C@H](CC2=C(O1)C(=CC(=C2)CO)O)O)C | ['Conoideochromane A', '6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol'] |
169,492,735 | 6-(Methoxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol | C13H18O4 | (3S)-6-(methoxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol | InChI=1S/C13H18O4/c1-13(2)11(15)6-9-4-8(7-16-3)5-10(14)12(9)17-13/h4-5,11,14-15H,6-7H2,1-3H3/t11-/m0/s1 | CC1([C@H](CC2=C(O1)C(=CC(=C2)COC)O)O)C | ['Conoideochromane B', '6-(methoxymethyl)-2,2-dimethyl-3,4-dihydrochromene-3,8-diol'] |
169,492,736 | Methyl 2-[[8-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]prop-2-enoate | C16H20O6 | methyl 2-[[(3S)-8-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]prop-2-enoate | InChI=1S/C16H20O6/c1-9(15(19)20-4)21-13-7-11-5-10(8-17)6-12(18)14(11)22-16(13,2)3/h5-6,13,17-18H,1,7-8H2,2-4H3/t13-/m0/s1 | CC1([C@H](CC2=C(O1)C(=CC(=C2)CO)O)OC(=C)C(=O)OC)C | ['Conoideochromane C', 'methyl 2-[[8-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]prop-2-enoate'] |
169,492,737 | 4,5-Dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-7-methoxynaphthalene-1,2-dione | C25H20O10 | 4,5-dihydroxy-3-[(1S)-1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-7-methoxynaphthalene-1,2-dione | InChI=1S/C25H20O10/c1-9(18-24(31)19-11(22(29)25(18)32)5-10(33-2)6-13(19)26)17-15(34-3)7-12-20(23(17)30)14(27)8-16(35-4)21(12)28/h5-9,26,30-31H,1-4H3/t9-/m0/s1 | C[C@@H](C1=C(C=C2C(=C1O)C(=O)C=C(C2=O)OC)OC)C3=C(C4=C(C=C(C=C4O)OC)C(=O)C3=O)O | ['Kirschsteinin C'] |
169,492,738 | 4-(2-Aminophenyl)-2-methoxy-1,2-dihydropyrrol-5-one | C11H12N2O2 | (2S)-4-(2-aminophenyl)-2-methoxy-1,2-dihydropyrrol-5-one | InChI=1S/C11H12N2O2/c1-15-10-6-8(11(14)13-10)7-4-2-3-5-9(7)12/h2-6,10H,12H2,1H3,(H,13,14)/t10-/m0/s1 | CO[C@H]1C=C(C(=O)N1)C2=CC=CC=C2N | ['3-(2-amino-phenyl)-5-methoxy-1,5-dihydro-pyrrol-2-one', '4-(2-aminophenyl)-2-methoxy-1,2-dihydropyrrol-5-one'] |
169,492,739 | Methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxouran-2-carboxylate | C24H24O7 | methyl (2R)-2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate | InChI=1S/C24H24O7/c1-14(2)4-6-17-12-15(5-11-20(17)26)13-19-21(16-7-9-18(25)10-8-16)24(29,23(28)30-3)31-22(19)27/h4-5,7-12,25-26,29H,6,13H2,1-3H3/t24-/m1/s1 | CC(=CCC1=C(C=CC(=C1)CC2=C([C@@](OC2=O)(C(=O)OC)O)C3=CC=C(C=C3)O)O)C | [] |
169,492,740 | 3-[5-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-pyrazin-2-yl]propanamide | C11H19N3O2 | 3-[(2S)-5-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-pyrazin-2-yl]propanamide | InChI=1S/C11H19N3O2/c1-7(2)5-8-6-13-9(11(16)14-8)3-4-10(12)15/h6-7,9,13H,3-5H2,1-2H3,(H2,12,15)(H,14,16)/t9-/m0/s1 | CC(C)CC1=CN[C@H](C(=O)N1)CCC(=O)N | ['Glulisine A', '3-[5-(2-methylpropyl)-3-oxo-2,4-dihydro-1H-pyrazin-2-yl]propanamide'] |
169,492,741 | 1-(4-Hydroxyphenyl)-3a-(2-methylpropyl)-2-phenylpyrrolo[1,2-a][3,1]benzoxazine-3,5-dione | C27H23NO4 | (3aS)-1-(4-hydroxyphenyl)-3a-(2-methylpropyl)-2-phenylpyrrolo[1,2-a][3,1]benzoxazine-3,5-dione | InChI=1S/C27H23NO4/c1-17(2)16-27-25(30)23(18-8-4-3-5-9-18)24(19-12-14-20(29)15-13-19)28(27)22-11-7-6-10-21(22)26(31)32-27/h3-15,17,29H,16H2,1-2H3/t27-/m0/s1 | CC(C)C[C@]12C(=O)C(=C(N1C3=CC=CC=C3C(=O)O2)C4=CC=C(C=C4)O)C5=CC=CC=C5 | ['Discoipyrrole B', '1-(4-hydroxyphenyl)-3a-(2-methylpropyl)-2-phenylpyrrolo[1,2-a][3,1]benzoxazine-3,5-dione'] |
169,492,742 | 3-hydroxy-4-[(E)-5-hydroxy-6-methylhept-2-en-2-yl]benzoic acid | C15H20O4 | 3-hydroxy-4-[(E,5S)-5-hydroxy-6-methylhept-2-en-2-yl]benzoic acid | InChI=1S/C15H20O4/c1-9(2)13(16)7-4-10(3)12-6-5-11(15(18)19)8-14(12)17/h4-6,8-9,13,16-17H,7H2,1-3H3,(H,18,19)/b10-4+/t13-/m0/s1 | CC(C)[C@H](C/C=C(\C)/C1=C(C=C(C=C1)C(=O)O)O)O | ['Aspergillusene C', '3-hydroxy-4-[(E)-5-hydroxy-6-methylhept-2-en-2-yl]benzoic acid'] |
169,492,743 | 3-Hexyl-4-methylideneoxolane-2,5-dione | C11H16O3 | (3S)-3-hexyl-4-methylideneoxolane-2,5-dione | InChI=1S/C11H16O3/c1-3-4-5-6-7-9-8(2)10(12)14-11(9)13/h9H,2-7H2,1H3/t9-/m0/s1 | CCCCCC[C@H]1C(=C)C(=O)OC1=O | ['Tubingenoic anhydride A', '3-hexyl-4-methylideneoxolane-2,5-dione'] |
169,492,744 | (1R,15S,16S,17S,19S,21R,23R,27R,29R,31S,33S)-17,19,21,23,27,29,31,33-octahydroxy-12,16-dimethyl-15-propan-2-yl-14,35-dioxabicyclo[29.3.1]pentatriaconta-3,5,7,9,11,25-hexaen-13-one | C38H60O11 | (1R,15S,16S,17S,19S,21R,23R,27R,29R,31S,33S)-17,19,21,23,27,29,31,33-octahydroxy-12,16-dimethyl-15-propan-2-yl-14,35-dioxabicyclo[29.3.1]pentatriaconta-3,5,7,9,11,25-hexaen-13-one | InChI=1S/C38H60O11/c1-25(2)36-27(4)35(45)22-31(42)20-30(41)18-28(39)15-13-16-29(40)19-32(43)23-38(47)24-33(44)21-34(49-38)17-12-10-8-6-5-7-9-11-14-26(3)37(46)48-36/h5-14,16,25,27-36,39-45,47H,15,17-24H2,1-4H3/t27-,28+,29-,30+,31-,32+,33-,34+,35-,36-,38-/m0/s1 | C[C@H]1[C@H](C[C@H](C[C@@H](C[C@@H](CC=C[C@@H](C[C@H](C[C@]2(C[C@H](C[C@H](O2)CC=CC=CC=CC=CC=C(C(=O)O[C@H]1C(C)C)C)O)O)O)O)O)O)O)O | ['Marinisporolide B'] |
169,492,745 | 3-Hydroxypentacosane | C25H52O | pentacosan-3-ol | InChI=1S/C25H52O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)4-2/h25-26H,3-24H2,1-2H3 | CCCCCCCCCCCCCCCCCCCCCCC(CC)O | ['3-pentacosanol', 'pentacosan-3-ol', '1-ethyltricosanol', '3-hydroxypentacosane'] |
169,492,746 | 4-Hydroxypentacosane | C25H52O | pentacosan-4-ol | InChI=1S/C25H52O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-25(26)23-4-2/h25-26H,3-24H2,1-2H3 | CCCCCCCCCCCCCCCCCCCCCC(CCC)O | ['4-pentacosanol', 'pentacosan-4-ol', '1-propyldocosanol', '4-hydroxypentacosane', 'SRKMBVNKFOIBBE-UHFFFAOYSA-N'] |
169,492,747 | 6-Hydroxypentacosane | C25H52O | pentacosan-6-ol | InChI=1S/C25H52O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-6-4-2/h25-26H,3-24H2,1-2H3 | CCCCCCCCCCCCCCCCCCCC(CCCCC)O | ['6-pentacosanol', '1-pentylicosanol', 'pentacosan-6-ol', '6-hydroxypentacosane'] |
169,492,748 | 7-Hydroxypentacosane | C25H52O | pentacosan-7-ol | InChI=1S/C25H52O/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-25(26)23-21-8-6-4-2/h25-26H,3-24H2,1-2H3 | CCCCCCCCCCCCCCCCCCC(CCCCCC)O | ['7-pentacosanol', 'pentacosan-7-ol', '1-hexylnonadecanol', '7-hydroxypentacosane', 'ZWRMJTZBLXTBJY-UHFFFAOYSA-N'] |
169,492,749 | 1-Formylpyrrolizidine cation | C8H14NO+ | 1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-carbaldehyde | InChI=1S/C8H13NO/c10-6-7-3-5-9-4-1-2-8(7)9/h6-8H,1-5H2/p+1 | C1CC2C(CC[NH+]2C1)C=O | ['1-formylpyrrolizidine(1+)', '1-formylpyrrolizidine cation', '1-formylhexahydro-1H-pyrrolizin-4-ium'] |
169,492,750 | 6-Hydroxyhexacosane | C26H54O | hexacosan-6-ol | InChI=1S/C26H54O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-26(27)24-22-6-4-2/h26-27H,3-25H2,1-2H3 | CCCCCCCCCCCCCCCCCCCCC(CCCCC)O | ['6-hexacosanol', 'hexacosan-6-ol', '6-hydroxyhexacosane'] |
169,492,751 | (2Z)-2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol | C8H11NO3 | (2Z,3S)-2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol | InChI=1S/C8H11NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2,4-6,10-11H,3H2,1H3/b7-2-/t6-/m0/s1 | C[C@@H](/C(=C\C1=COC=N1)/CO)O | ['(2Z)-2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol'] |
169,492,752 | (6Z)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione | C18H21ClO5 | (4S,6Z)-15-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,12-dione | InChI=1S/C18H21ClO5/c1-11-7-5-3-2-4-6-8-12(20)9-13-16(18(23)24-11)14(21)10-15(22)17(13)19/h3,5,10-11,21-22H,2,4,6-9H2,1H3/b5-3-/t11-/m0/s1 | C[C@H]1C/C=C\CCCCC(=O)CC2=C(C(=CC(=C2Cl)O)O)C(=O)O1 | ['Monorden E'] |
169,492,753 | 6-[(2E,4E)-5-(3-chloro-1H-pyrrol-2-yl)penta-2,4-dien-2-yl]-2,3,3-trimethyl-2H-uro[3,2-c]pyran-4-one | C19H20ClNO3 | (2S)-6-[(2E,4E)-5-(3-chloro-1H-pyrrol-2-yl)penta-2,4-dien-2-yl]-2,3,3-trimethyl-2H-furo[3,2-c]pyran-4-one | InChI=1S/C19H20ClNO3/c1-11(6-5-7-14-13(20)8-9-21-14)15-10-16-17(18(22)24-15)19(3,4)12(2)23-16/h5-10,12,21H,1-4H3/b7-5+,11-6+/t12-/m0/s1 | C[C@H]1C(C2=C(O1)C=C(OC2=O)/C(=C/C=C/C3=C(C=CN3)Cl)/C)(C)C | ['Malbranpyrrole F', '6-[(2E,4E)-5-(3-chloro-1H-pyrrol-2-yl)penta-2,4-dien-2-yl]-2,3,3-trimethyl-2H-uro[3,2-c]pyran-4-one'] |
169,492,754 | 2,7-dihydroxy-2-methyl-4-[(E)-prop-1-enyl]-1-benzouran-3-one | C12H12O4 | (2S)-2,7-dihydroxy-2-methyl-4-[(E)-prop-1-enyl]-1-benzofuran-3-one | InChI=1S/C12H12O4/c1-3-4-7-5-6-8(13)10-9(7)11(14)12(2,15)16-10/h3-6,13,15H,1-2H3/b4-3+/t12-/m0/s1 | C/C=C/C1=C2C(=C(C=C1)O)O[C@](C2=O)(C)O | ['2,7-dihydroxy-2-methyl-4-[(E)-prop-1-enyl]-1-benzouran-3-one'] |
169,492,755 | (E)-4-[(4-ormyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid | C22H14O13 | (E)-4-[[(17S)-4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl]methoxy]-4-oxobut-2-enoic acid | InChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+/t22-/m0/s1 | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O[C@@H]4O)C=O)O | [] |
169,492,756 | 4-Hydroxy-3,5-dimethyl-6-(3-methylpentyl)pyran-2-one | C13H20O3 | 4-hydroxy-3,5-dimethyl-6-[(3S)-3-methylpentyl]pyran-2-one | InChI=1S/C13H20O3/c1-5-8(2)6-7-11-9(3)12(14)10(4)13(15)16-11/h8,14H,5-7H2,1-4H3/t8-/m0/s1 | CC[C@H](C)CCC1=C(C(=C(C(=O)O1)C)O)C | ['Conexipyrone C', '4-hydroxy-3,5-dimethyl-6-(3-methylpentyl)pyran-2-one'] |
169,492,757 | 4-[4-[3-Chloro-2-hydroxy-4-(1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyl)oxy-5,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid | C38H37ClO14 | 4-[4-[3-chloro-2-hydroxy-4-[(1S)-1-hydroxy-2-methoxy-3,6-dimethyl-4-oxocyclohexa-2,5-diene-1-carbonyl]oxy-5,6-dimethylbenzoyl]oxy-2-hydroxy-3,6-dimethylbenzoyl]oxy-6-methoxy-2,3-dimethylbenzoic acid | InChI=1S/C38H37ClO14/c1-14-11-23(21(8)30(41)26(14)35(45)52-24-13-25(49-9)27(34(43)44)17(4)16(24)3)51-36(46)28-18(5)19(6)32(29(39)31(28)42)53-37(47)38(48)15(2)12-22(40)20(7)33(38)50-10/h11-13,41-42,48H,1-10H3,(H,43,44)/t38-/m0/s1 | CC1=CC(=C(C(=C1C(=O)OC2=CC(=C(C(=C2C)C)C(=O)O)OC)O)C)OC(=O)C3=C(C(=C(C(=C3C)C)OC(=O)[C@@]4(C(=CC(=O)C(=C4OC)C)C)O)Cl)O | [] |
169,492,758 | 6,6'-Dihydroxy-7,7'-bis(3-methylbut-2-enyl)-3'-pentyl-2,2'-spirobi[chromene]-5,5'-dicarbaldehyde | C34H38O6 | (2S)-6,6'-dihydroxy-7,7'-bis(3-methylbut-2-enyl)-3'-pentyl-2,2'-spirobi[chromene]-5,5'-dicarbaldehyde | InChI=1S/C34H38O6/c1-6-7-8-9-25-18-27-29(20-36)33(38)24(13-11-22(4)5)17-31(27)40-34(25)15-14-26-28(19-35)32(37)23(12-10-21(2)3)16-30(26)39-34/h10-11,14-20,37-38H,6-9,12-13H2,1-5H3/t34-/m0/s1 | CCCCCC1=CC2=C(C=C(C(=C2C=O)O)CC=C(C)C)O[C@@]13C=CC4=C(O3)C=C(C(=C4C=O)O)CC=C(C)C | ['Cristaldehyde B', "6,6'-dihydroxy-7,7'-bis(3-methylbut-2-enyl)-3'-pentyl-2,2'-spirobi[chromene]-5,5'-dicarbaldehyde"] |
169,492,759 | [3-Methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol | C17H26O3 | [(3S)-3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol | InChI=1S/C17H26O3/c1-11-13(6-7-19-4)12(10-18)8-14-15(11)9-17(2,3)16(14)20-5/h8,16,18H,6-7,9-10H2,1-5H3/t16-/m1/s1 | CC1=C(C(=CC2=C1CC([C@@H]2OC)(C)C)CO)CCOC | ['Applanatine C', '[3-methoxy-6-(2-methoxyethyl)-2,2,7-trimethyl-1,3-dihydroinden-5-yl]methanol'] |
169,492,760 | (4Z,6R,8R,9Z,26Z)-12,29-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione | C43H54N2O11 | (4Z,6R,8R,9Z,26Z)-12,29-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,24,30,34-hexaoxa-35,36-diazapentacyclo[30.2.1.115,18.06,8.023,25]hexatriaconta-1(35),2,4,9,15,18(36),21,26,32-nonaene-14,31-dione | InChI=1S/C43H54N2O11/c1-8-14-34(46)42(3,4)36-20-13-18-32-33(54-32)23-22-27(50-7)24-39-45-29(26-52-39)41(49)56-37(43(5,6)35(47)15-9-2)19-12-17-31-30(53-31)16-10-11-21-38-44-28(25-51-38)40(48)55-36/h8-18,21-23,25-27,30-37,46-47H,19-20,24H2,1-7H3/b14-8+,15-9+,16-10-,17-12-,18-13-,21-11?,23-22?/t27?,30-,31-,32?,33?,34?,35?... | C/C=C/C(C(C)(C)C1C/C=C\[C@@H]2[C@H](O2)/C=C\C=CC3=NC(=CO3)C(=O)OC(C/C=C\C4C(O4)C=CC(CC5=NC(=CO5)C(=O)O1)OC)C(C)(C)C(/C=C/C)O)O | ['Disorazole-E2'] |
169,492,761 | 2-hydroxy-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]benzo[c]chromene-9-carbaldehyde | C21H20O3 | (6S)-2-hydroxy-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]benzo[c]chromene-9-carbaldehyde | InChI=1S/C21H20O3/c1-14(2)5-4-10-21(3)19-8-6-15(13-22)11-17(19)18-12-16(23)7-9-20(18)24-21/h4-13,23H,1-3H3/b10-4+/t21-/m0/s1 | CC(=C/C=C/[C@]1(C2=C(C=C(C=C2)C=O)C3=C(O1)C=CC(=C3)O)C)C | ['(+/-)-cochlearol U', '2-hydroxy-6-methyl-6-[(1E)-4-methylpenta-1,3-dienyl]benzo[c]chromene-9-carbaldehyde'] |
169,492,762 | (2Z,4E,9Z,23Z,25Z)-12,28-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione | C43H54N2O10 | (4E,9Z,23Z,25Z)-12,28-bis[(E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.115,18.06,8]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione | InChI=1S/C43H54N2O10/c1-8-18-34(46)42(3,4)36-23-14-12-10-11-13-20-29(50-7)26-39-45-31(28-52-39)41(49)55-37(43(5,6)35(47)19-9-2)24-17-22-33-32(53-33)21-15-16-25-38-44-30(27-51-38)40(48)54-36/h8-22,25,27-29,32-37,46-47H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13?,21-15+,22-17-,25-16? | C/C=C/C(C(C)(C)C1C/C=C\C=C/C=CC(CC2=NC(=CO2)C(=O)OC(C/C=C\C3C(O3)/C=C/C=CC4=NC(=CO4)C(=O)O1)C(C)(C)C(/C=C/C)O)OC)O | ['Disorazol A'] |
169,492,763 | methyl 4',10-dihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[][1]benzouran]-7-carboxylate | C26H18O11 | methyl (2R)-4',10-dihydroxy-7'-methoxy-5',8',9-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate | InChI=1S/C26H18O11/c1-33-16-8-14(27)19-12(20(16)28)7-15-13(21(19)29)9-26(36-15)4-3-10-5-11-6-17(24(31)34-2)35-25(32)18(11)22(30)23(10)37-26/h5-8,29-30H,3-4,9H2,1-2H3/t26-/m1/s1 | COC1=CC(=O)C2=C(C3=C(C=C2C1=O)O[C@]4(C3)CCC5=C(O4)C(=C6C(=C5)C=C(OC6=O)C(=O)OC)O)O | [] |
169,492,764 | 3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one | C12H14O4 | 3-methyl-6-[[(3S)-2-oxooxolan-3-yl]methyl]-2H-oxepin-7-one | InChI=1S/C12H14O4/c1-8-2-3-9(12(14)16-7-8)6-10-4-5-15-11(10)13/h2-3,10H,4-7H2,1H3/t10-/m1/s1 | CC1=CC=C(C(=O)OC1)C[C@H]2CCOC2=O | ['Vibralactone S', '3-methyl-6-[(2-oxooxolan-3-yl)methyl]-2H-oxepin-7-one'] |
169,492,765 | methyl (2Z,3E,5E,7E,9E)-11-(2,5-dioxopyrrolidin-3-yl)-2-(2-hydroxyethylidene)-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate | C20H23NO6 | methyl (2Z,3E,5E,7E,9E)-11-[(3S)-2,5-dioxopyrrolidin-3-yl]-2-(2-hydroxyethylidene)-4,10-dimethyl-11-oxoundeca-3,5,7,9-tetraenoate | InChI=1S/C20H23NO6/c1-13(11-15(9-10-22)20(26)27-3)7-5-4-6-8-14(2)18(24)16-12-17(23)21-19(16)25/h4-9,11,16,22H,10,12H2,1-3H3,(H,21,23,25)/b6-4+,7-5+,13-11+,14-8+,15-9-/t16-/m0/s1 | C/C(=C\C(=C\CO)\C(=O)OC)/C=C/C=C/C=C(\C)/C(=O)[C@@H]1CC(=O)NC1=O | [] |
169,492,766 | 8-Hydroxy-3-propan-2-yl-3,4-dihydropyrrolo[2,1-c][1,4]oxazin-1-one | C10H13NO3 | (3R)-8-hydroxy-3-propan-2-yl-3,4-dihydropyrrolo[2,1-c][1,4]oxazin-1-one | InChI=1S/C10H13NO3/c1-6(2)8-5-11-4-3-7(12)9(11)10(13)14-8/h3-4,6,8,12H,5H2,1-2H3/t8-/m0/s1 | CC(C)[C@@H]1CN2C=CC(=C2C(=O)O1)O | ['Formoxazine', '8-hydroxy-3-propan-2-yl-3,4-dihydropyrrolo[2,1-c][1,4]oxazin-1-one'] |
169,492,767 | 3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinoline-2,9-dione | C21H23NO4 | (9aS)-3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]furo[3,2-g]isoquinoline-2,9-dione | InChI=1S/C21H23NO4/c1-4-6-7-9-17(23)18-16-11-13-10-14(8-5-2)22-12-15(13)19(24)21(16,3)26-20(18)25/h5,8,10-12,23H,4,6-7,9H2,1-3H3/b8-5+,18-17?/t21-/m0/s1 | CCCCCC(=C1C2=CC3=CC(=NC=C3C(=O)[C@]2(OC1=O)C)/C=C/C)O | ['Rubropunctamine', '3-(1-hydroxyhexylidene)-9a-methyl-6-[(E)-prop-1-enyl]uro[3,2-g]isoquinoline-2,9-dione'] |
169,492,768 | 3,5-dihydroxy-7-methoxy-4,6-dimethyl-3H-2-benzouran-1-one | C11H12O5 | (3S)-3,5-dihydroxy-7-methoxy-4,6-dimethyl-3H-2-benzofuran-1-one | InChI=1S/C11H12O5/c1-4-6-7(11(14)16-10(6)13)9(15-3)5(2)8(4)12/h10,12-13H,1-3H3/t10-/m0/s1 | CC1=C2[C@H](OC(=O)C2=C(C(=C1O)C)OC)O | ['(+/-)-strobide A', '3,5-dihydroxy-7-methoxy-4,6-dimethyl-3H-2-benzouran-1-one'] |
169,492,769 | 2,3-Dihydroxypropyl 2-hydroxy-3,6-dimethylbenzoate | C12H16O5 | [(2S)-2,3-dihydroxypropyl] 2-hydroxy-3,6-dimethylbenzoate | InChI=1S/C12H16O5/c1-7-3-4-8(2)11(15)10(7)12(16)17-6-9(14)5-13/h3-4,9,13-15H,5-6H2,1-2H3/t9-/m0/s1 | CC1=C(C(=C(C=C1)C)O)C(=O)OC[C@H](CO)O | ['Glycerol 1-hydroxy-2,5-dimethyl benzoate', '2,3-dihydroxypropyl 2-hydroxy-3,6-dimethylbenzoate'] |
169,492,770 | 1-Benzyl-5-propan-2-yl-5,6,7,8-tetrahydro-1,4-diazonine-2,9-dione | C17H22N2O2 | (5S)-1-benzyl-5-propan-2-yl-5,6,7,8-tetrahydro-1,4-diazonine-2,9-dione | InChI=1S/C17H22N2O2/c1-13(2)15-9-6-10-16(20)19(17(21)11-18-15)12-14-7-4-3-5-8-14/h3-5,7-8,11,13,15H,6,9-10,12H2,1-2H3/t15-/m0/s1 | CC(C)[C@@H]1CCCC(=O)N(C(=O)C=N1)CC2=CC=CC=C2 | ['1-benzyl-5-propan-2-yl-5,6,7,8-tetrahydro-1,4-diazonine-2,9-dione'] |
169,492,771 | 2-O-(2-methylbutyl) 1-O-propyl benzene-1,2-dicarboxylate | C16H22O4 | 2-O-[(2S)-2-methylbutyl] 1-O-propyl benzene-1,2-dicarboxylate | InChI=1S/C16H22O4/c1-4-10-19-15(17)13-8-6-7-9-14(13)16(18)20-11-12(3)5-2/h6-9,12H,4-5,10-11H2,1-3H3/t12-/m0/s1 | CCCOC(=O)C1=CC=CC=C1C(=O)OC[C@@H](C)CC | ['2-O-(2-methylbutyl) 1-O-propyl benzene-1,2-dicarboxylate'] |
169,492,772 | 2-[(1E,3E)-4-(2,6-dichloro-3,5-dihydroxyphenyl)penta-1,3-dienyl]-2,4-dimethyl-3H-pyran-6-one | C18H18Cl2O4 | (2S)-2-[(1E,3E)-4-(2,6-dichloro-3,5-dihydroxyphenyl)penta-1,3-dienyl]-2,4-dimethyl-3H-pyran-6-one | InChI=1S/C18H18Cl2O4/c1-10-7-14(23)24-18(3,9-10)6-4-5-11(2)15-16(19)12(21)8-13(22)17(15)20/h4-8,21-22H,9H2,1-3H3/b6-4+,11-5+/t18-/m1/s1 | CC1=CC(=O)O[C@](C1)(C)/C=C/C=C(\C)/C2=C(C(=CC(=C2Cl)O)O)Cl | ['Cosmochlorin B', '2-[(1E,3E)-4-(2,6-dichloro-3,5-dihydroxyphenyl)penta-1,3-dienyl]-2,4-dimethyl-3H-pyran-6-one'] |
169,492,773 | 4-(7-Acetyloxy-6-methylhept-1-en-2-yl)-3-hydroxybenzoic acid | C17H22O5 | 4-[(6S)-7-acetyloxy-6-methylhept-1-en-2-yl]-3-hydroxybenzoic acid | InChI=1S/C17H22O5/c1-11(10-22-13(3)18)5-4-6-12(2)15-8-7-14(17(20)21)9-16(15)19/h7-9,11,19H,2,4-6,10H2,1,3H3,(H,20,21)/t11-/m0/s1 | C[C@@H](CCCC(=C)C1=C(C=C(C=C1)C(=O)O)O)COC(=O)C | ['4-(7-acetyloxy-6-methylhept-1-en-2-yl)-3-hydroxybenzoic acid'] |
169,492,774 | 4-[(E)-7-acetyloxy-6-methylhept-2-en-2-yl]-3-hydroxybenzoic acid | C17H22O5 | 4-[(E,6S)-7-acetyloxy-6-methylhept-2-en-2-yl]-3-hydroxybenzoic acid | InChI=1S/C17H22O5/c1-11(10-22-13(3)18)5-4-6-12(2)15-8-7-14(17(20)21)9-16(15)19/h6-9,11,19H,4-5,10H2,1-3H3,(H,20,21)/b12-6+/t11-/m0/s1 | C[C@@H](CC/C=C(\C)/C1=C(C=C(C=C1)C(=O)O)O)COC(=O)C | ['4-[(E)-7-acetyloxy-6-methylhept-2-en-2-yl]-3-hydroxybenzoic acid'] |
169,492,775 | 7-hydroxy-3-(hydroxymethyl)-5,5,7-trimethyl-6H-indolizin-8-one | C12H17NO3 | (7S)-7-hydroxy-3-(hydroxymethyl)-5,5,7-trimethyl-6H-indolizin-8-one | InChI=1S/C12H17NO3/c1-11(2)7-12(3,16)10(15)9-5-4-8(6-14)13(9)11/h4-5,14,16H,6-7H2,1-3H3/t12-/m0/s1 | C[C@@]1(CC(N2C(=CC=C2C1=O)CO)(C)C)O | ['(+/-)-rigidoporine A', '7-hydroxy-3-(hydroxymethyl)-5,5,7-trimethyl-6H-indolizin-8-one'] |
169,492,776 | 2-(7-Hydroxy-5-methoxy-1,3-dihydro-2-benzouran-1-yl)-5-methylbenzene-1,3-diol | C16H16O5 | 2-[(1S)-7-hydroxy-5-methoxy-1,3-dihydro-2-benzofuran-1-yl]-5-methylbenzene-1,3-diol | InChI=1S/C16H16O5/c1-8-3-11(17)15(12(18)4-8)16-14-9(7-21-16)5-10(20-2)6-13(14)19/h3-6,16-19H,7H2,1-2H3/t16-/m0/s1 | CC1=CC(=C(C(=C1)O)[C@@H]2C3=C(CO2)C=C(C=C3O)OC)O | ['Ascomfuran A', '2-(7-hydroxy-5-methoxy-1,3-dihydro-2-benzouran-1-yl)-5-methylbenzene-1,3-diol'] |
169,492,777 | 3-(2,6-dihydroxy-4-methylphenyl)-4-hydroxy-6-methoxy-3H-2-benzouran-1-one | C16H14O6 | (3S)-3-(2,6-dihydroxy-4-methylphenyl)-4-hydroxy-6-methoxy-3H-2-benzofuran-1-one | InChI=1S/C16H14O6/c1-7-3-10(17)14(11(18)4-7)15-13-9(16(20)22-15)5-8(21-2)6-12(13)19/h3-6,15,17-19H,1-2H3/t15-/m0/s1 | CC1=CC(=C(C(=C1)O)[C@@H]2C3=C(C=C(C=C3O)OC)C(=O)O2)O | ['Ascomfuran B', '3-(2,6-dihydroxy-4-methylphenyl)-4-hydroxy-6-methoxy-3H-2-benzouran-1-one'] |
169,492,778 | D-fructosylglycine betaine | C8H15NO7 | 2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]acetate | InChI=1S/C8H15NO7/c10-4-2-16-8(15,7(14)6(4)13)3-9-1-5(11)12/h4,6-7,9-10,13-15H,1-3H2,(H,11,12)/t4-,6-,7+,8-/m1/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+]CC(=O)[O-])O)O)O)O | ['N-(1-Deoxy-beta-D-fructopyranos-1-yl)glycine', 'D-fructosylglycine betaine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)glycine betaine'] |
169,492,779 | D-fructosyl-L-alanine betaine | C9H17NO7 | (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]propanoate | InChI=1S/C9H17NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(11)2-17-9/h4-7,10-13,16H,2-3H2,1H3,(H,14,15)/t4-,5+,6+,7-,9+/m0/s1 | C[C@@H](C(=O)[O-])[NH2+]C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['D-fructosyl-L-alanine betaine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-alanine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-alanine betaine'] |
169,492,781 | 2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]acetate | C8H12NO7- | 2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]acetate | InChI=1S/C8H13NO7/c10-4-2-16-8(15,7(14)6(4)13)3-9-1-5(11)12/h3-4,6-7,10,13-15H,1-2H2,(H,11,12)/p-1/t4-,6-,7+,8-/m1/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C=NCC(=O)[O-])O)O)O)O | ['2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]acetate'] |
169,492,783 | an N-(1-deoxy-beta-D-fructopyranos-1-yl)amine | C7H16NO5+ | methyl-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]azanium | InChI=1S/C7H15NO5/c1-8-3-7(12)6(11)5(10)4(9)2-13-7/h4-6,8-12H,2-3H2,1H3/p+1/t4-,5-,6+,7-/m1/s1 | C[NH2+]C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['an N-(1-deoxy-beta-D-fructopyranos-1-yl)amine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)amine(1+)'] |
169,492,784 | (E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amine | C7H13NO5 | (2R,3S,4R,5R)-2-(methyliminomethyl)oxane-2,3,4,5-tetrol | InChI=1S/C7H13NO5/c1-8-3-7(12)6(11)5(10)4(9)2-13-7/h3-6,9-12H,2H2,1H3/t4-,5-,6+,7-/m1/s1 | CN=C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['UQOVWFANUPNLKD-MVIOUDGNSA-N', '(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amine', 'an (E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amine'] |
169,492,785 | N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-valine | C11H21NO7 | (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]butanoate | InChI=1S/C11H21NO7/c1-5(2)7(10(16)17)12-4-11(18)9(15)8(14)6(13)3-19-11/h5-9,12-15,18H,3-4H2,1-2H3,(H,16,17)/t6-,7+,8-,9+,11-/m1/s1 | CC(C)[C@@H](C(=O)[O-])[NH2+]C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-valine', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-valine betaine'] |
169,492,786 | (2S)-3-methyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]butanoate | C11H18NO7- | (2S)-3-methyl-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]butanoate | InChI=1S/C11H19NO7/c1-5(2)7(10(16)17)12-4-11(18)9(15)8(14)6(13)3-19-11/h4-9,13-15,18H,3H2,1-2H3,(H,16,17)/p-1/t6-,7+,8-,9+,11-/m1/s1 | CC(C)[C@@H](C(=O)[O-])N=C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['(2S)-3-methyl-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]butanoate'] |
169,492,788 | (2S)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate | C9H14NO7- | (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]propanoate | InChI=1S/C9H15NO7/c1-4(8(14)15)10-3-9(16)7(13)6(12)5(11)2-17-9/h3-7,11-13,16H,2H2,1H3,(H,14,15)/p-1/t4-,5+,6+,7-,9+/m0/s1 | C[C@@H](C(=O)[O-])N=C[C@@]1([C@H]([C@@H]([C@@H](CO1)O)O)O)O | ['(2S)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]propanoate'] |
169,492,790 | N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-glutamate | C11H18NO9- | (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylazaniumyl]pentanedioate | InChI=1S/C11H19NO9/c13-6-3-21-11(20,9(17)8(6)16)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/p-1/t5-,6+,8+,9-,11+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O | ['N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-glutamate', 'N-(1-deoxy-beta-D-fructopyranos-1-yl)-L-glutamate(1-)'] |
169,492,791 | (2S)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]pentanedioate | C11H15NO9-2 | (2S)-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylideneamino]pentanedioate | InChI=1S/C11H17NO9/c13-6-3-21-11(20,9(17)8(6)16)4-12-5(10(18)19)1-2-7(14)15/h4-6,8-9,13,16-17,20H,1-3H2,(H,14,15)(H,18,19)/p-2/t5-,6+,8+,9-,11+/m0/s1 | C1[C@H]([C@H]([C@@H]([C@](O1)(C=N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O | ['(2S)-2-[(E)-{[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylidene}amino]pentanedioate'] |
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