introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2[O-])[C@H](O)[C@@H]1O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C52H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-48(57)68-44(41-65-47(56)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)42-66-71(61,62)70-72(63,64)67-43-45-49(58)50(59)51(69-45)55-40-39-46(53)54-52(55)60/h5,7,11,13,17,19,21-22,26,28,32,34,39-40,44-45,49-51,58-59H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-38,41-43H2,1-2H3,(H,61,62)(H,63,64)(H2,53,54,60)/p-2/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-/t44-,45-,49-,50-,51-/m1/s1
Topological polar surface area: 269.0
XLogP: 9.7
The molecule is a 2-hydroxy fatty acid that is pentacosanoic acid substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid and a very long-chain fatty acid anion. It derives from a pentacosanoic acid. It is a conjugate acid of a 2-hydroxypentacosanoate.
IUPAC name: 2-hydroxypentacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(26)25(27)28/h24,26H,2-23H2,1H3,(H,27,28)
Topological polar surface area: 57.5
XLogP: 11.3
The molecule is a organic heterotetracyclic compound isolated from the fermentation broth of Trichoderma harzianum and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an organic heterotetracyclic compound, a beta-diketone, an organonitrogen heterocyclic compound, an enone, a cyclic ether, a carboxylic ester and a secondary alcohol. It derives from a 3-hydroxybutyric acid.
IUPAC name: [(12S,13R,16R)-12-hydroxy-5-methyl-4,6-dioxo-15-[(1E,3E)-penta-1,3-dienyl]-14-oxa-9-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,7-trien-5-yl] 3-hydroxybutanoate
SMILES: C/C=C/C=C/C1=C2C3=CC(=O)C(C)(OC(=O)CC(C)O)C(=O)C3=CN3CC[C@H](O)[C@H](O1)[C@@H]23
SELFIES: [C][/C][=C][/C][=C][/C][=C][C][=C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Ring1][S][=C][N][C][C][C@H1][Branch1][C][O][C@H1][Branch1][Branch1][O][Ring2][Ring1][#Branch2][C@@H1][Ring2][Ring1][#Branch2][Ring1][Branch2]
InChI: InChI=1S/C24H27NO7/c1-4-5-6-7-17-20-14-11-18(28)24(3,32-19(29)10-13(2)26)23(30)15(14)12-25-9-8-16(27)22(31-17)21(20)25/h4-7,11-13,16,21-22,26-27H,8-10H2,1-3H3/b5-4+,7-6+/t13?,16-,21+,22-,24?/m0/s1
Topological polar surface area: 113.0
XLogP: 0.7
The molecule is a long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group.
IUPAC name: (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-ol
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][O]
InChI: InChI=1S/C20H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h6-7,9-10,12-13,15-16,21H,2-5,8,11,14,17-20H2,1H3/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 20.2
XLogP: 6.5
The molecule is a quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has a role as a plant metabolite. It is a quercetin O-glycoside, an alpha-L-rhamnoside, a beta-D-galactoside and a trihydroxyflavone.
IUPAC name: 3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][=Branch1][P][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch2][Ring2][#Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring2][Branch1][=C][Ring2][Ring2][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Ring1][O]
InChI: InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(47-9)49-12-6-15(37)18-16(7-12)50-28(11-3-4-13(35)14(36)5-11)29(22(18)41)52-33-30(25(44)21(40)17(8-34)51-33)53-32-27(46)24(43)20(39)10(2)48-32/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24+,25-,26+,27+,30+,31-,32-,33-/m0/s1
Topological polar surface area: 324.0
XLogP: -2.0
The molecule is a triterpenoid saponin that has 3,16-dihydroxyolean-12-en-28-oic acid as the aglycone. Isolated from the stems of Gordonia chrysandra, it exhibits a strong inhibitory effect on nitric oxide production. It has a role as a plant metabolite and an anti-inflammatory agent. It is a beta-D-glucosiduronic acid, a carboxylic ester, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a hydride of an oleanane.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C@][Branch1][C][C][C][=Branch2][#Branch1][#Branch2][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][S][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring1][=N][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring2][Branch2][C][C][C@][Ring2][Ring2][N][Ring2][Ring2][P][C][C@@H1][Ring2][=Branch1][Branch1][C][Ring2][=Branch1][#Branch2]
InChI: InChI=1S/C52H82O23/c1-47(2)14-15-52(46(67)75-43-35(62)33(60)32(59)25(18-53)70-43)22(16-47)21-8-9-27-49(5)12-11-29(48(3,4)26(49)10-13-50(27,6)51(21,7)17-28(52)56)71-44-37(64)38(36(63)39(73-44)41(65)66)72-45-40(31(58)24(55)20-69-45)74-42-34(61)30(57)23(54)19-68-42/h8,22-40,42-45,53-64H,9-20H2,1-7H3,(H,65,66)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39-,40+,42-,43-,44+,45-,49-,50+,51+,52+/m0/s1
Topological polar surface area: 371.0
XLogP: 0.7
The molecule is a flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a formononetin.
IUPAC name: 3-(4-methoxyphenyl)-4-oxochromen-7-olate
SMILES: COc1ccc(-c2coc3cc([O-])ccc3c2=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3/p-1
Topological polar surface area: 58.6
XLogP: 3.4
The molecule is a cholanic acid conjugate anion. It has a role as a human metabolite. It is a conjugate base of a taurolithocholic acid.
IUPAC name: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
SMILES: C[C@H](CCC([O-])=NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O-1][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/p-1/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
Topological polar surface area: 115.0
XLogP: 4.8
The molecule is a naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is sustituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has a role as a fungal metabolite. It is a heptaketide, a member of phenols, a methyl ester, a delta-lactone and a naphtho-alpha-pyrone.
IUPAC name: methyl 2-[(3S)-9,10-dihydroxy-7-methoxy-1-oxo-3,4-dihydrobenzo[g]isochromen-3-yl]acetate
SMILES: COC(=O)C[C@@H]1Cc2cc3cc(OC)cc(O)c3c(O)c2C(=O)O1
SELFIES: [C][O][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1]
InChI: InChI=1S/C17H16O7/c1-22-10-4-8-3-9-5-11(7-13(19)23-2)24-17(21)15(9)16(20)14(8)12(18)6-10/h3-4,6,11,18,20H,5,7H2,1-2H3/t11-/m0/s1
Topological polar surface area: 102.0
XLogP: 2.8
The molecule is a flavone C-glycoside that consists of chrysoeriol carrying alpha-L-arabinosyl and beta-L-arabinosyl groups at positions 6 and 8 respectively It has a role as a plant metabolite. It is a trihydroxyflavone, a polyphenol, a monomethoxyflavone and a flavone C-glycoside. It derives from a 4',5,7-trihydroxy-3'-methoxyflavone.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-8-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILES: COc1cc(-c2cc(=O)c3c(O)c([C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)c(O)c([C@H]4OC[C@H](O)[C@H](O)[C@H]4O)c3o2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][N][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch1][S][C@@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][Branch1][C][O][C][Branch1][S][C@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][Ring2][Ring1][#Branch2][O][Ring2][Ring1][#C][=C][C][=C][Ring2][Ring2][Branch1][O]
InChI: InChI=1S/C26H28O14/c1-37-14-4-8(2-3-9(14)27)13-5-10(28)15-20(33)16(25-22(35)18(31)11(29)6-38-25)21(34)17(24(15)40-13)26-23(36)19(32)12(30)7-39-26/h2-5,11-12,18-19,22-23,25-27,29-36H,6-7H2,1H3/t11-,12-,18-,19-,22+,23+,25-,26+/m0/s1
Topological polar surface area: 236.0
XLogP: -2.2
The molecule is the methanesulfonate salt of benzatropine. An acetylcholine receptor antagonist, it is used in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has a role as an antiparkinson drug, a parasympatholytic and an anticoronaviral agent. It contains a benzatropine.
IUPAC name: (1R,5S)-3-benzhydryloxy-8-methyl-8-azoniabicyclo[3.2.1]octane;methanesulfonate
SMILES: CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2.CS(=O)(=O)O
SELFIES: [C][N][C@@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1].[C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20?;
Topological polar surface area: 79.2
The molecule is a monocarboxylic acid anion that is the conjugate base of 5-oxo-4,5-dihydro-2-furylacetic acid. It has a role as a bacterial metabolite. It is a conjugate base of a 5-oxo-4,5-dihydro-2-furylacetic acid.
IUPAC name: 2-(2-oxo-3H-furan-5-yl)acetate
SMILES: O=C([O-])CC1=CCC(=O)O1
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][C][C][=Branch1][C][=O][O][Ring1][=Branch1]
InChI: InChI=1S/C6H6O4/c7-5(8)3-4-1-2-6(9)10-4/h1H,2-3H2,(H,7,8)/p-1
Topological polar surface area: 66.4
XLogP: 0.3
The molecule is a dialdehyde in which two formyl groups are attached to adjacent carbon centres on a benzene ring. It has a role as an epitope. It is a dialdehyde and a member of benzaldehydes.
IUPAC name: phthalaldehyde
SMILES: O=Cc1ccccc1C=O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O]
InChI: InChI=1S/C8H6O2/c9-5-7-3-1-2-4-8(7)6-10/h1-6H
Topological polar surface area: 34.1
XLogP: 1.2
The molecule is a member of the class of 2-benzofurans that is 3-butyl-3-hydroxy-2-benzofuran-1(3H)-one substituted by a 3-carboxy-4,6-dihydroxy-2-pentylphenoxy group and a methoxy group at positions 4 and 6, respectively. It is a metabolite isolated from the Sumatran lichen, Stereocaulon halei. It has a role as a radical scavenger and a lichen metabolite. It is an aromatic ether, a member of phenols, a member of benzoic acids and a member of 2-benzofurans.
IUPAC name: 3-[(1-butyl-1-hydroxy-6-methoxy-3-oxo-2-benzofuran-4-yl)oxy]-4,6-dihydroxy-2-pentylbenzoic acid
SMILES: CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O
SELFIES: [C][C][C][C][C][C][=C][Branch2][Ring1][=N][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][O][C][C][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C25H30O9/c1-4-6-8-9-15-20(23(28)29)17(26)13-18(27)22(15)33-19-12-14(32-3)11-16-21(19)24(30)34-25(16,31)10-7-5-2/h11-13,26-27,31H,4-10H2,1-3H3,(H,28,29)
Topological polar surface area: 143.0
XLogP: 5.7
The molecule is a monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as an algal metabolite. It is a conjugate base of a pantothenic acid.
IUPAC name: 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoate
SMILES: CC(C)(CO)C(O)C(O)=NCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1
Topological polar surface area: 110.0
XLogP: -0.4
The molecule is a fatty acid ester obtained by the formal condensation of butan-1-ol with caproleic acid. It has a role as a metabolite. It is a fatty acid ester and an olefinic compound. It derives from a dec-9-enoic acid and a butan-1-ol.
IUPAC name: butyl dec-9-enoate
SMILES: C=CCCCCCCCC(=O)OCCCC
SELFIES: [C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C]
InChI: InChI=1S/C14H26O2/c1-3-5-7-8-9-10-11-12-14(15)16-13-6-4-2/h3H,1,4-13H2,2H3
Topological polar surface area: 26.3
XLogP: 4.9
The molecule is a hydrochloride that is the monohydrochloride salt of benserazide. An aromatic-L-amino-acid decarboxylase inhibitor (DOPA decarboxylase inhibitor) that does not enter the central nervous system, it is used as an adjunct to levodopa in the treatment of parkinsonism. By preventing the conversion of levodopa to dopamine in the periphery, it causes an increase in the amount of levodopa reaching the central nervous system and so reduces the required dose. Benserazide hydrochloride has no antiparkinson actions when given alone. It has a role as an antiparkinson drug, an EC 4.1.1.28 (aromatic-L-amino-acid decarboxylase) inhibitor and a dopaminergic agent. It contains a benserazide(1+).
IUPAC name: 2-amino-3-hydroxy-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide;hydrochloride
SMILES: Cl.NC(CO)C(O)=NNCc1ccc(O)c(O)c1O
SELFIES: [Cl].[N][C][Branch1][Ring1][C][O][C][Branch1][C][O][=N][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O]
InChI: InChI=1S/C10H15N3O5.ClH/c11-6(4-14)10(18)13-12-3-5-1-2-7(15)9(17)8(5)16;/h1-2,6,12,14-17H,3-4,11H2,(H,13,18);1H
Topological polar surface area: 148.0
The molecule is the peracid of (Z)-3-aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. It is a peroxy acid and an enamine. It derives from an acrylic acid.
IUPAC name: (Z)-3-aminoprop-2-eneperoxoic acid
SMILES: N/C=C\C(=O)OO
SELFIES: [N][/C][=C][\C][=Branch1][C][=O][O][O]
InChI: InChI=1S/C3H5NO3/c4-2-1-3(5)7-6/h1-2,6H,4H2/b2-1-
Topological polar surface area: 72.6
XLogP: -0.3
The molecule is an alkanesulfonic acid that is cyclohexanamine in which one of the amino hydrogens is substituted by a 2-sulfoethyl group. It is used as a buffer (pH range of 8.6-10.0) for studying pH-dependent processes in enzymology. It has a role as a Good's buffer substance. It is an alkanesulfonic acid and a secondary aliphatic amine.
IUPAC name: 2-(cyclohexylamino)ethanesulfonic acid
SMILES: O=S(=O)(O)CCNC1CCCCC1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][C][N][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12)
Topological polar surface area: 74.8
XLogP: -1.2
The molecule is a hexaketide lactone isolated from the sponge-associated fungus Cladosporium sp. It is a diastereoisomer of pandangolide 1a. It has a role as a metabolite. It is a hexaketide, a secondary alpha-hydroxy ketone and a macrolide.
IUPAC name: (4R,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione
SMILES: C[C@H]1CCCCC[C@H](O)C(=O)[C@H](O)CC(=O)O1
SELFIES: [C][C@H1][C][C][C][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][Ring1][S]
InChI: InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10+/m0/s1
Topological polar surface area: 83.8
XLogP: 0.8
The molecule is an aryl dialkyl phosphate where both the alkyl groups are ethyl and the aryl group is 4-nitrophenyl. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a mouse metabolite. It is an aryl dialkyl phosphate and an organophosphate insecticide.
IUPAC name: diethyl (4-nitrophenyl) phosphate
SMILES: CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
SELFIES: [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H14NO6P/c1-3-15-18(14,16-4-2)17-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3
Topological polar surface area: 90.6
XLogP: 2.0
The molecule is the conjugate base of 3-dehydro-2-deoxy-D-gluconic acid; major species at pH 7.3. It is a conjugate base of a 3-dehydro-2-deoxy-D-gluconic acid.
IUPAC name: (4R,5R)-4,5,6-trihydroxy-3-oxohexanoate
SMILES: O=C([O-])CC(=O)[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O-1][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H10O6/c7-2-4(9)6(12)3(8)1-5(10)11/h4,6-7,9,12H,1-2H2,(H,10,11)/p-1/t4-,6+/m1/s1
Topological polar surface area: 118.0
XLogP: -1.6
The molecule is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is a conjugate base of a 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate.
IUPAC name: [(1R,2S,3S,4R,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,5,6-tetrahydroxycyclohexyl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](O[C@@H]2[C@H](O)[C@H](OP(=O)([O-])O)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring1][#C][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H26NO14P/c1-3(17)15-5-7(19)6(18)4(2-16)27-14(5)28-12-9(21)8(20)10(22)13(11(12)23)29-30(24,25)26/h4-14,16,18-23H,2H2,1H3,(H,15,17)(H2,24,25,26)/p-2/t4-,5-,6-,7-,8-,9-,10+,11+,12+,13-,14-/m1/s1
Topological polar surface area: 262.0
XLogP: -6.6
The molecule is a carotenol having the structure of 1,1',2,2'-tetrahydro-psi,psi-carotene with hydroxy functions at the 1 and 1' positions. It is a carotenol, a tertiary alcohol and a diol.
IUPAC name: (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26-undecaene-2,31-diol
SMILES: CC(/C=C/C=C(C)/C=C/C=C(\C)CCCC(C)(C)O)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)CCCC(C)(C)O
SELFIES: [C][C][Branch2][Ring1][#Branch2][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][/C][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C40H60O2/c1-33(21-13-23-35(3)25-15-27-37(5)29-17-31-39(7,8)41)19-11-12-20-34(2)22-14-24-36(4)26-16-28-38(6)30-18-32-40(9,10)42/h11-16,19-28,41-42H,17-18,29-32H2,1-10H3/b12-11+,21-13+,22-14+,25-15+,26-16+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
Topological polar surface area: 40.5
XLogP: 12.9
The molecule is a 2-decenoic acid having its double bond in the trans configuration. It is an intermediate metabolite in the fatty acid synthesis. It has a role as a human metabolite. It is a conjugate acid of a (2E)-decenoate.
IUPAC name: (E)-dec-2-enoic acid
SMILES: CCCCCCC/C=C/C(=O)O
SELFIES: [C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/b9-8+
Topological polar surface area: 37.3
XLogP: 3.8
The molecule is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is a non-proteinogenic L-alpha-amino acid and an alloisoleucine. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion.
IUPAC name: (2S,3R)-2-amino-3-methylpentanoic acid
SMILES: CC[C@@H](C)[C@H](N)C(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
Topological polar surface area: 63.3
XLogP: -1.7
The molecule is a pyrrolidinone and carboxamide that is N-methylpyrrolidin-2-one in which one of the methyl hydrogens is replaced by an aminocarbonyl group, while another is replaced by an ethyl group (the S enantiomer). An anticonvulsant, it is used for the treatment of epilepsy in both human and veterinary medicine. It has a role as an anticonvulsant, an environmental contaminant and a xenobiotic.
IUPAC name: (2S)-2-(2-oxopyrrolidin-1-yl)butanamide
SMILES: CC[C@@H](C(=N)O)N1CCCC1=O
SELFIES: [C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][N][C][C][C][C][Ring1][Branch1][=O]
InChI: InChI=1S/C8H14N2O2/c1-2-6(8(9)12)10-5-3-4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)/t6-/m0/s1
Topological polar surface area: 63.4
XLogP: -0.3