introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a triterpenoid of the class of onoceranoid-type terpenoids isolated from the twigs of Lansium domesticum. It has a role as a plant metabolite. It is a triterpenoid and a dicarboxylic acid.
IUPAC name: 3-[(1S,2S,6S)-2-[2-[(1S,5S,6S)-6-(2-carboxyethyl)-2,6-dimethyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]ethyl]-1-methyl-3-methylidene-6-prop-1-en-2-ylcyclohexyl]propanoic acid
SMILES: C=C(C)[C@@H]1CCC(=C)[C@H](CC[C@H]2C(C)=CC[C@@H](C(=C)C)[C@]2(C)CCC(=O)O)[C@@]1(C)CCC(=O)O
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=C][C@H1][Branch2][Ring1][#C][C][C][C@H1][C][Branch1][C][C][=C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H46O4/c1-19(2)23-11-9-21(5)25(29(23,7)17-15-27(31)32)13-14-26-22(6)10-12-24(20(3)4)30(26,8)18-16-28(33)34/h10,23-26H,1,3,5,9,11-18H2,2,4,6-8H3,(H,31,32)(H,33,34)/t23-,24-,25-,26-,29-,30-/m0/s1
Topological polar surface area: 74.6
XLogP: 7.3
The molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. Benzene is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes.
IUPAC name: benzene
SMILES: c1ccccc1
SELFIES: [C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Topological polar surface area: 0.0
XLogP: 2.1
The molecule is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a methylsulfanyl group at position 6 and a tert-buty group at the amino nitrogen atom. It has a role as an antifouling biocide and a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and an organic sulfide. It derives from a hydride of a 1,3,5-triazine.
IUPAC name: 2-N-tert-butyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine
SMILES: CSc1nc(=N)nc(NC(C)(C)C)[nH]1
SELFIES: [C][S][C][=N][C][=Branch1][C][=N][N][=C][Branch1][#Branch2][N][C][Branch1][C][C][Branch1][C][C][C][NH1][Ring1][N]
InChI: InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)
Topological polar surface area: 102.0
XLogP: 2.7
The molecule is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:0). It has a role as a mouse metabolite. It derives from a tetracosanoic acid.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][#Branch1][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C65H120N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-52(75)67-46(47(72)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)44-83-62-57(79)56(78)59(51(43-70)85-62)86-63-58(80)61(55(77)50(42-69)84-63)88-65(64(81)82)40-48(73)53(66-45(3)71)60(87-65)54(76)49(74)41-68/h36,38,46-51,53-63,68-70,72-74,76-80H,4-35,37,39-44H2,1-3H3,(H,66,71)(H,67,75)(H,81,82)/b38-36+/t46-,47+,48-,49+,50+,51+,53+,54+,55-,56+,57+,58+,59+,60+,61-,62+,63-,65-/m0/s1
Topological polar surface area: 373.0
XLogP: 11.0
The molecule is an indole alkaloid cation that is the conjugate acid of (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino group. Major species at pH 7.3. It is a conjugate acid of a (3R)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
IUPAC name: methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@]4(C(=[NH+]c5cc(OC)ccc54)[C@@](O)(C(=O)OC)C1)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@][Branch2][Ring2][Ring1][C][=Branch1][S][=NH1+1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/p+1/t18-,20-,21-,22+/m0/s1
Topological polar surface area: 72.6
XLogP: 2.2
The molecule is a member of the class of pyrimidones that is 1,2-dihydropyrimidin-2-one in which the hydrogen at position 4 is replaced by a 5,6-diamino-2-oxo-2,3,4,5-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, a ring assembly and an aminopyrimidine.
IUPAC name: 4,5-diamino-6-(2-oxo-1H-pyrimidin-6-yl)-5,6-dihydro-1H-pyrimidin-2-one
SMILES: N=C1NC(O)=NC(c2ccnc(O)n2)C1N
SELFIES: [N][=C][N][C][Branch1][C][O][=N][C][Branch1][N][C][=C][C][=N][C][Branch1][C][O][=N][Ring1][#Branch1][C][Ring1][=C][N]
InChI: InChI=1S/C8H10N6O2/c9-4-5(13-8(16)14-6(4)10)3-1-2-11-7(15)12-3/h1-2,4-5H,9H2,(H,11,12,15)(H3,10,13,14,16)
Topological polar surface area: 135.0
XLogP: -3.4
The molecule is a beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has a role as a human urinary metabolite and a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of pyridines and a member of pyrrolidin-2-ones. It derives from a trans-3-hydroxycotinine. It is a conjugate acid of a trans-3-hydroxycotinine beta-D-glucuronide(1-).
IUPAC name: (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(3R,5S)-1-methyl-2-oxo-5-pyridin-3-ylpyrrolidin-3-yl]oxyoxane-2-carboxylic acid
SMILES: CN1C(=O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]1c1cccnc1
SELFIES: [C][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C@H1][Ring2][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1
Topological polar surface area: 150.0
XLogP: -1.7
The molecule is a ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2,3-dihydroxyhexacosanoyl)-(4S)-hydroxysphinganine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2,3-OH-26:0)(1-).
IUPAC name: [(2S,3S,4S)-2-[[(2S,3R)-2,3-dihydroxyhexacosanoyl]amino]-3,4-dihydroxyoctadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](O)C(O)=N[C@@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC
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@@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H100NO14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(53)43(55)50(61)51-39(38-64-66(62,63)65-49-47(59)45(57)44(56)46(58)48(49)60)42(54)40(52)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h39-49,52-60H,3-38H2,1-2H3,(H,51,61)(H,62,63)/t39-,40-,41+,42-,43-,44?,45-,46+,47+,48+,49?/m0/s1
Topological polar surface area: 267.0
XLogP: 11.9
The molecule is a glycosylxylose derivative that is beta-D-Gal-(1->4)-beta-D-Xyl in which the anomeric hydroxy hydrogen has been replaced by a benzyl group. It is a glycosylxylose derivative and a glycoside.
IUPAC name: (2S,3R,4S,5R,6R)-2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](OCc3ccccc3)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][C][O][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C18H26O10/c19-6-10-12(20)14(22)16(24)18(27-10)28-11-8-26-17(15(23)13(11)21)25-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m1/s1
Topological polar surface area: 158.0
XLogP: -2.2
The molecule is a tetrahydroxyanthraquinone having the four hydroxy groups at the 1-, 2-, 5- and 8-positions. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.
IUPAC name: 1,2,5,8-tetrahydroxyanthracene-9,10-dione
SMILES: O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21
SELFIES: [O][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H8O6/c15-6-3-4-7(16)11-10(6)12(18)5-1-2-8(17)13(19)9(5)14(11)20/h1-4,15-17,19H
Topological polar surface area: 115.0
XLogP: 2.5
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of acetic acid and ethylamine. It contains an ethylaminium and an acetate.
IUPAC name: ethylazanium;acetate
SMILES: CC(=O)O.CCN
SELFIES: [C][C][=Branch1][C][=O][O].[C][C][N]
InChI: InChI=1S/C2H7N.C2H4O2/c1-2-3;1-2(3)4/h2-3H2,1H3;1H3,(H,3,4)
Topological polar surface area: 67.8
The molecule is a neolignan that is 2,3-dihydro-1-benzofuran carrying 3,4-dimethoxyphenyl, methyl, formyl and methoxy substituents at positions 2, 3, 5 and 7 respectively. It has a role as a plant metabolite. It is a member of 1-benzofurans, a dimethoxybenzene, a neolignan, a ring assembly and an arenecarbaldehyde.
IUPAC name: (2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-carbaldehyde
SMILES: COc1ccc([C@H]2Oc3c(OC)cc(C=O)cc3[C@@H]2C)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][#Branch2][C@@H1][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2][O][C]
InChI: InChI=1S/C19H20O5/c1-11-14-7-12(10-20)8-17(23-4)19(14)24-18(11)13-5-6-15(21-2)16(9-13)22-3/h5-11,18H,1-4H3/t11-,18-/m0/s1
Topological polar surface area: 54.0
XLogP: 3.2
The molecule is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue and two N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a methyl ester, a glycoside and a trisaccharide derivative.
IUPAC name: methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2OC)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring2][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C29H49N3O15/c1-14-18(30-11-33)21(37)25(41-5)28(44-14)47-26-22(38)19(31-12-34)15(2)45-29(26)46-24-20(32-13-35)16(3)43-27(23(24)39)42-10-8-6-7-9-17(36)40-4/h11-16,18-29,37-39H,6-10H2,1-5H3,(H,30,33)(H,31,34)(H,32,35)/t14-,15-,16-,18-,19-,20-,21+,22+,23+,24+,25+,26+,27+,28-,29-/m1/s1
Topological polar surface area: 239.0
XLogP: -2.3
The molecule is an azaphilone that is 7,8-dihydro-6H-isochromene substituted by a hydroxy group at position 7, methyl groups at positions 3 and 7 and a 3-methyl-2-oxopentyl group at position 8. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is an azaphilone, an enone, a member of isochromenes, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
IUPAC name: (7R,8S)-7-hydroxy-3,7-dimethyl-8-[(3S)-3-methyl-2-oxopentyl]-8H-isochromen-6-one
SMILES: CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][C][=C][O][C][Branch1][C][C][=C][C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C@][Ring1][N][Branch1][C][C][O]
InChI: InChI=1S/C17H22O4/c1-5-10(2)15(18)8-14-13-9-21-11(3)6-12(13)7-16(19)17(14,4)20/h6-7,9-10,14,20H,5,8H2,1-4H3/t10-,14-,17+/m0/s1
Topological polar surface area: 63.6
XLogP: 1.1
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid with the secondary amino group of 5-chloro-2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole. An orexin receptor antagonist used for the management of insomnia. It has a role as a central nervous system depressant and an orexin receptor antagonist. It is a member of 1,3-benzoxazoles, a member of triazoles, a diazepine, an aromatic amide and an organochlorine compound.
IUPAC name: [(7R)-4-(5-chloro-1,3-benzoxazol-2-yl)-7-methyl-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
SELFIES: [C][C][=C][C][=C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][C@H1][Ring1][P][C][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1
Topological polar surface area: 80.3
XLogP: 4.9
The molecule is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-1D-myo-inositol 1-phosphate(2-).
IUPAC name: [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] dihydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C12H23O14P/c13-1-2-3(14)4(15)9(20)12(24-2)25-10-7(18)5(16)6(17)8(19)11(10)26-27(21,22)23/h2-20H,1H2,(H2,21,22,23)/t2-,3-,4+,5-,6-,7+,8-,9+,10-,11-,12?/m1/s1
Topological polar surface area: 247.0
XLogP: -6.4
The molecule is a omega-hydroxy fatty acid that is butyric acid substituted by hydroxy groups at positions 3 and 4 respectively. It has a role as a human metabolite. It derives from a butyric acid.
IUPAC name: 3,4-dihydroxybutanoic acid
SMILES: O=C(O)CC(O)CO
SELFIES: [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C4H8O4/c5-2-3(6)1-4(7)8/h3,5-6H,1-2H2,(H,7,8)
Topological polar surface area: 77.8
XLogP: -1.6
The molecule is a non-proteinogenic L-alpha-amino acid that is the O-sulfo derivative of L-serine. It is an O-sulfoamino acid, a L-serine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-serine O-sulfate(1-).
IUPAC name: (2S)-2-amino-3-sulfooxypropanoic acid
SMILES: N[C@@H](COS(=O)(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO6S/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Topological polar surface area: 135.0
XLogP: -4.4
The molecule is a omega-oxo fatty acid anion that is the conjugate base of 12-oxododecanoic acid, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, an aldehydic acid anion and a medium-chain fatty acid anion. It is a conjugate base of a 12-oxododecanoic acid.
IUPAC name: 12-oxododecanoate
SMILES: O=CCCCCCCCCCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H22O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h11H,1-10H2,(H,14,15)/p-1
Topological polar surface area: 57.2
XLogP: 3.8
The molecule is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain-base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-26:0).
IUPAC name: [(2S,3S)-2-(2,3-dihydroxyhexacosanoylamino)-3,4-dihydroxyicosyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(O)=N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)C(O)CCCCCCCCCCCCCCCC
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][C][Branch1][C][O][=N][C@@H1][Branch2][Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][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][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H114NO19P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(62)47(64)57(72)59-42(46(63)43(61)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2)41-75-79(73,74)78-56-53(70)51(68)50(67)52(69)55(56)77-58-54(71)49(66)48(65)45(40-60)76-58/h42-56,58,60-71H,3-41H2,1-2H3,(H,59,72)(H,73,74)/t42-,43?,44?,45+,46-,47?,48+,49-,50+,51+,52-,53+,54-,55+,56+,58?/m0/s1
Topological polar surface area: 346.0
XLogP: 11.4
The molecule is a 2-oxo monocarboxylic acid that is pyruvic acid substituted by a sulfanyl group at position 3. It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and an antidote to cyanide poisoning. It is a 2-oxo monocarboxylic acid and a thiol. It derives from a pyruvic acid. It is a conjugate acid of a 3-mercaptopyruvate.
IUPAC name: 2-oxo-3-sulfanylpropanoic acid
SMILES: O=C(O)C(=O)CS
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][S]
InChI: InChI=1S/C3H4O3S/c4-2(1-7)3(5)6/h7H,1H2,(H,5,6)
Topological polar surface area: 55.4
XLogP: 0.0
The molecule is an N-glycosyl compound that is cytosine in which the proton at position 1 is replaced by a beta-D-xylosyl residue. It has a role as a bacterial metabolite. It is a monosaccharide derivative, a N-glycosyl compound and a nucleobase-containing molecular entity. It derives from a cytosine and a beta-D-xylose.
IUPAC name: 4-amino-1-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]pyrimidin-2-one
SMILES: N=c1ccn([C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][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][=N][Ring1][S]
InChI: InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(13)3-17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6+,7-,8-/m1/s1
Topological polar surface area: 129.0
XLogP: -2.3
The molecule is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#22 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#22 and a (3R,12R)-3,12-dihydroxytridecanoic acid. It is a conjugate acid of a bhas#22(1-).
IUPAC name: (3R,12R)-12-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytridecanoic acid
SMILES: C[C@H](CCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C19H36O7/c1-13(25-19-17(22)12-16(21)14(2)26-19)9-7-5-3-4-6-8-10-15(20)11-18(23)24/h13-17,19-22H,3-12H2,1-2H3,(H,23,24)/t13-,14+,15-,16-,17-,19-/m1/s1
Topological polar surface area: 116.0
XLogP: 2.3
The molecule is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has a role as an autoinducer and a bacterial metabolite.
IUPAC name: (1R,5S,8S)-3,3-dihydroxy-5-methyl-2,4,6-trioxa-3-boranuidabicyclo[3.3.0]octane-1,8-diol
SMILES: C[C@]12OC[C@H](O)[C@@]1(O)O[B-](O)(O)O2
SELFIES: [C][C@][O][C][C@H1][Branch1][C][O][C@@][Ring1][=Branch1][Branch1][C][O][O][B-1][Branch1][C][O][Branch1][C][O][O][Ring1][N]
InChI: InChI=1S/C5H10BO7/c1-4-5(8,3(7)2-11-4)13-6(9,10)12-4/h3,7-10H,2H2,1H3/q-1/t3-,4+,5+/m0/s1
Topological polar surface area: 109.0
The molecule is a pyrrolopyridine that is 1H-pyrrolo[2,3-b]pyridine which is substituted at position 5 by a p-chlorophenyl group and at positions 3 by a 3-amino-2,6-difluorobenzoyl group, the amino group of which has undergone formal condensation with propane-1-sulfonic acid to give the corresponding sulfonamide. An inhibitor of BRAF and other kinases. It has a role as an antineoplastic agent and a B-Raf inhibitor. It is a pyrrolopyridine, a sulfonamide, a member of monochlorobenzenes, a difluorobenzene and an aromatic ketone.
IUPAC name: N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
SELFIES: [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F]
InChI: InChI=1S/C23H18ClF2N3O3S/c1-2-9-33(31,32)29-19-8-7-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-3-5-15(24)6-4-13/h3-8,10-12,29H,2,9H2,1H3,(H,27,28)
Topological polar surface area: 100.0
XLogP: 5.0