introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a phosphocholine.
IUPAC name: 2-(trimethylazaniumyl)ethyl phosphate
SMILES: C[N+](C)(C)CCOP(=O)([O-])[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p-1
Topological polar surface area: 72.4
XLogP: -1.7
The molecule is a sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has a role as a metabolite and a platelet aggregation inhibitor. It is a sulfone and a member of phenols.
IUPAC name: 4-[(4-hydroxyphenyl)methylsulfonylmethyl]phenol
SMILES: O=S(=O)(Cc1ccc(O)cc1)Cc1ccc(O)cc1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C14H14O4S/c15-13-5-1-11(2-6-13)9-19(17,18)10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2
Topological polar surface area: 83.0
XLogP: 1.9
The molecule is conjugate base of cortisol 21-sulfate arising from deprotonation of the sulfate OH; major species at pH 7.3. It is a conjugate base of a cortisol 21-sulfate.
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] sulfate
SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COS(=O)(=O)[O-]
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/p-1/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 149.0
XLogP: 0.6
The molecule is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are docosanoyl and eicosanoyl respectively. It derives from a docosanoic acid and an icosanoic acid.
IUPAC name: [(2R)-3-docosanoyloxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
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][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 18.9
The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline substituted by a methoxy and a hydroxy group at positions 4 and 8 respectively. It has a role as a metabolite. It is a quinoline alkaloid, an organic heterotricyclic compound, a cyclic ether, a member of phenols and an aromatic ether.
IUPAC name: 4-methoxyfuro[2,3-b]quinolin-8-ol
SMILES: COc1c2ccoc2nc2c(O)cccc12
SELFIES: [C][O][C][=C][C][=C][O][C][Ring1][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][=C][Ring1][#Branch1]
InChI: InChI=1S/C12H9NO3/c1-15-11-7-3-2-4-9(14)10(7)13-12-8(11)5-6-16-12/h2-6,14H,1H3
Topological polar surface area: 55.5
XLogP: 2.5
The molecule is an anthocyanin cation that is cyanidin(1+) carrying a beta-D-xylosyl-(1->2)-beta-D-galactosyl substituent at position 3. It is an anthocyanin cation, an anthocyanidin glycoside and a disaccharide derivative. It derives from a cyanidin cation. It is a conjugate acid of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside](1-).
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][Ring2][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20+,21+,22-,24-,25+,26-/m1/s1
Topological polar surface area: 240.0
The molecule is a polyether that consists of dodecane in which the carbon atoms at positions 2, 5, 8 and 11 are replaced by oxygen atoms. It has a role as a solvent.
IUPAC name: 1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
SMILES: COCCOCCOCCOC
SELFIES: [C][O][C][C][O][C][C][O][C][C][O][C]
InChI: InChI=1S/C8H18O4/c1-9-3-5-11-7-8-12-6-4-10-2/h3-8H2,1-2H3
Topological polar surface area: 36.9
XLogP: -0.5
The molecule is a long-chain primary fatty alcohol that is pentadecan-1-ol substituted by a methyl group at position 14. It derives from a hydride of a pentadecane.
IUPAC name: 14-methylpentadecan-1-ol
SMILES: CC(C)CCCCCCCCCCCCCO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H34O/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17/h16-17H,3-15H2,1-2H3
Topological polar surface area: 20.2
XLogP: 7.0
The molecule is a tripeptide composed of L-alanine, L-cysteine, and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-cysteine and a glycine.
IUPAC name: 2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
SMILES: C[C@H](N)C(O)=N[C@@H](CS)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15N3O4S/c1-4(9)7(14)11-5(3-16)8(15)10-2-6(12)13/h4-5,16H,2-3,9H2,1H3,(H,10,15)(H,11,14)(H,12,13)/t4-,5-/m0/s1
Topological polar surface area: 123.0
XLogP: -4.0
The molecule is a mannosylinositol phosphorylceramide compound having an inositol 1-phosphoryl group attached to the mannose residue and a tetracosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(d18:0/2-OH-24:0)(2-).
IUPAC name: [(2S,3R)-3-hydroxy-2-(2-hydroxytetracosanoylamino)octadecyl] [(1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxymethyl]oxan-2-yl]oxycyclohexyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(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]1O[C@@H]1O[C@H](COP(=O)(O)OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [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][=N][C@@H1][Branch2][#Branch1][C][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@@H1][O][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@@H1][Ring2][Ring1][=Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C60H117NO25P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(63)59(76)61-40(41(62)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2)38-81-87(77,78)86-58-54(74)50(70)49(69)53(73)57(58)84-60-55(75)45(65)44(64)43(83-60)39-82-88(79,80)85-56-51(71)47(67)46(66)48(68)52(56)72/h40-58,60,62-75H,3-39H2,1-2H3,(H,61,76)(H,77,78)(H,79,80)/t40-,41+,42?,43+,44+,45-,46?,47-,48+,49+,50+,51+,52+,53-,54+,55-,56?,57+,58+,60-/m0/s1
Topological polar surface area: 442.0
XLogP: 7.2
The molecule is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It derives from a p-cresol.
IUPAC name: 2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
SMILES: Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][O][C@H1][Branch1][S][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
Topological polar surface area: 23.5
XLogP: 5.6
The molecule is an ultra-long-chain fatty acid that is (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriacontapentaenoate.
IUPAC name: (14Z,17Z,20Z,23Z,26Z)-2-hydroxydotriaconta-14,17,20,23,26-pentaenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(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][C][C][C][C][C][C][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C32H54O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(33)32(34)35/h6-7,9-10,12-13,15-16,18-19,31,33H,2-5,8,11,14,17,20-30H2,1H3,(H,34,35)/b7-6-,10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 57.5
XLogP: 11.4
The molecule is a metal sulfate with formula BaO4S. Virtually insoluble in water at room temperature, it is mostly used as a component in oil well drilling fluid it occurs naturally as the mineral barite. It has a role as a radioopaque medium. It is a barium salt and a metal sulfate.
IUPAC name: barium(2+);sulfate
SMILES: O=S(=O)([O-])[O-].[Ba+2]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Ba+2]
InChI: InChI=1S/Ba.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
Topological polar surface area: 88.6
The molecule is a member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an insecticide. It is a hydrazone, a member of pyrimidines, a member of (trifluoromethyl)benzenes, an olefinic compound and a member of guanidines.
IUPAC name: N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine
SMILES: CC1(C)CN=C(NN=C(/C=C/c2ccc(C(F)(F)F)cc2)/C=C/c2ccc(C(F)(F)F)cc2)NC1
SELFIES: [C][C][Branch1][C][C][C][N][=C][Branch2][Ring2][#C][N][N][=C][Branch2][Ring1][Branch1][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][/C][=C][/C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][Ring2][Ring2][C]
InChI: InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
Topological polar surface area: 48.8
XLogP: 6.4
The molecule is an alpha-amino-acid anion that is the conjugate base of S-sulfo-L-cysteine; major species ar pH 7.3. It is a conjugate base of a S-sulfo-L-cysteine.
IUPAC name: (2R)-2-azaniumyl-3-sulfonatosulfanylpropanoate
SMILES: N[C@@H](CSS(=O)(=O)O)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][O][C][S][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/p-1/t2-/m0/s1
Topological polar surface area: 159.0
XLogP: -3.5
The molecule is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a vitamin, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][Branch1][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][#C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
Topological polar surface area: 60.7
XLogP: 5.1
The molecule is an alpha,beta-unsaturated carboxylic ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of 2-[(8S)-2-oxo-8,9-dihydro-2H-furo[2,3-h][1]benzopyran-8-yl]propan-2-ol. It has a role as an anti-inflammatory agent, an apoptosis inducer, a hepatoprotective agent, an antineoplastic agent, a rat metabolite and a plant metabolite. It is a furanocoumarin and an alpha,beta-unsaturated carboxylic ester. It derives from an angelic acid.
IUPAC name: 2-[(8S)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (Z)-2-methylbut-2-enoate
SMILES: C/C=C(/C)C(=O)OC(C)(C)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1
SELFIES: [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][=C][Branch1][S][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][O][=Ring1][#Branch1][O][Ring1][=C]
InChI: InChI=1S/C19H20O5/c1-5-11(2)18(21)24-19(3,4)15-10-13-14(22-15)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
Topological polar surface area: 61.8
XLogP: 3.7
The molecule is an oxysterol that is cholesterol substituted by a hydroxy group at position 20. It has a role as a human metabolite and a mouse metabolite. It is a 20-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid.
IUPAC name: (3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
SELFIES: [C][C][Branch1][C][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
Topological polar surface area: 40.5
XLogP: 6.9
The molecule is a tyrosinyl radical. It derives from a D-tyrosine. It is a conjugate base of a D-tyrosinyl radical cation. It is an enantiomer of a L-tyrosinyl radical.
SMILES: N[C@H](C[C]1C=CC(=O)C=C1)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][CH0][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8H,5,10H2,(H,12,13)/t8-/m1/s1
Topological polar surface area: 64.3
XLogP: -2.3
The molecule is a mannosylinositol phosphorylceramide(1-) having a hexacosanoyl group amide-linked to a C20 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It is a conjugate base of a Man-1-2-Ins-1-P-Cer(d20:0/26:0).
IUPAC name: [(2S,3R)-2-(hexacosanoylamino)-3-hydroxyicosyl] [(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] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC([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)CCCCCCCCCCCCCCCCC
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][C][C][Branch1][C][O-1][=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C58H114NO16P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-48(62)59-45(46(61)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2)44-72-76(70,71)75-57-54(68)52(66)51(65)53(67)56(57)74-58-55(69)50(64)49(63)47(43-60)73-58/h45-47,49-58,60-61,63-69H,3-44H2,1-2H3,(H,59,62)(H,70,71)/p-1/t45-,46+,47+,49+,50-,51+,52+,53-,54+,55-,56+,57+,58?/m0/s1
Topological polar surface area: 288.0
XLogP: 14.4
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: N-[(2S,3S,4R)-1,3,4-trihydroxy-15-methylhexadecan-2-yl]octadecanamide
SMILES: CCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C35H71NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-34(39)36-32(30-37)35(40)33(38)28-25-22-19-17-16-18-21-24-27-31(2)3/h31-33,35,37-38,40H,4-30H2,1-3H3,(H,36,39)/t32-,33+,35-/m0/s1
Topological polar surface area: 89.8
XLogP: 12.5
The molecule is a member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a member of resorcinols, a member of 1-benzofurans and an aromatic ketone.
IUPAC name: [(1R,2R,6R)-2-[2,6-dihydroxy-4-(6-hydroxy-1-benzofuran-2-yl)phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]methanone
SMILES: CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@H](c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][C][Branch2][Branch1][=C][C][=Branch1][C][=O][C@H1][C@H1][Branch2][Ring1][#C][C][=C][Branch1][C][O][C][=C][Branch1][P][C][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][P][O][C][=C][Branch1][C][C][C][C@H1][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C39H36O9/c1-19(2)4-8-26-30(42)11-10-27(38(26)46)39(47)36-28(25-9-7-23(40)17-31(25)43)12-20(3)13-29(36)37-32(44)14-22(15-33(37)45)34-16-21-5-6-24(41)18-35(21)48-34/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36+/m0/s1
Topological polar surface area: 172.0
XLogP: 7.9
The molecule is a disaccharide derivative consisting of two alpha-L-rhamnosyl residues linked (1->3) and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a disaccharide derivative and a glycoside.
IUPAC name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5S,6S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](OCCCCCN)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][#Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][C@@H1][Branch1][Branch2][O][C][C][C][C][C][N][C@@H1][Ring1][#C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C17H33NO9/c1-8-10(19)12(21)13(22)17(26-8)27-15-11(20)9(2)25-16(14(15)23)24-7-5-3-4-6-18/h8-17,19-23H,3-7,18H2,1-2H3/t8-,9-,10-,11-,12+,13+,14+,15+,16+,17-/m0/s1
Topological polar surface area: 164.0
XLogP: -2.5
The molecule is an ethyl sulfide that is diethyl sulfide in which a hydrogen from each of the terminal methyl groups is replaced by a chlorine. It is a powerful vesicant regulated under the Chemical Weapons Convention. It has a role as an alkylating agent, a vesicant and a carcinogenic agent. It is an organochlorine compound and an ethyl sulfide.
IUPAC name: 1-chloro-2-(2-chloroethylsulfanyl)ethane
SMILES: ClCCSCCCl
SELFIES: [Cl][C][C][S][C][C][Cl]
InChI: InChI=1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
Topological polar surface area: 25.3
XLogP: 2.1
The molecule is an gamma-amino acid anion resulting from the deprotonation of the carboxy group of gamma-aminobutyric acid. It has a role as a human metabolite. It derives from a butyrate. It is a conjugate base of a gamma-aminobutyric acid.
IUPAC name: 4-aminobutanoate
SMILES: NCCCC(=O)[O-]
SELFIES: [N][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/p-1
Topological polar surface area: 66.2
XLogP: -2.5
The molecule is a hapalindole that is hapalindole U in which the pro-R hydrogen at position 8 has been replaced by a chlorine. It is produced by the cyanobacterium Fischerella ambigua. It is an isocyanide, an organic heterotetracyclic compound, an organochlorine compound and a hapalindole.
IUPAC name: (2S,3R,4R,5R,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene
SMILES: [C-]#[N+][C@@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2C[C@@H](Cl)[C@]1(C)C=C
SELFIES: [C-1][#N+1][C@@H1][C@@H1][C][=C][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=C][C][C@@H1][Branch1][C][Cl][C@][Ring2][Ring1][Ring1][Branch1][C][C][C][=C]
InChI: InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18+,19+,21-/m0/s1
Topological polar surface area: 20.2
XLogP: 5.2
The molecule is a monocarboxylic acid that results from the oxidation of the aldehyde group of 4'-apo-beta-carotenal to the corresponding carboxylic acid. It is an apo carotenoid C35 terpenoid and a monocarboxylic acid. It is a conjugate acid of a neurosporaxanthin(1-).
IUPAC name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-2,6,10,15,19-pentamethyl-21-(2,6,6-trimethylcyclohexen-1-yl)henicosa-2,4,6,8,10,12,14,16,18,20-decaenoic acid
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)O)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Ring2][=Branch2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C35H46O2/c1-27(17-11-19-29(3)21-13-22-32(6)34(36)37)15-9-10-16-28(2)18-12-20-30(4)24-25-33-31(5)23-14-26-35(33,7)8/h9-13,15-22,24-25H,14,23,26H2,1-8H3,(H,36,37)/b10-9+,17-11+,18-12+,21-13+,25-24+,27-15+,28-16+,29-19+,30-20+,32-22+
Topological polar surface area: 37.3
XLogP: 11.4