introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a flavone C-glycoside that is luteolin attached to a disaccharide residue at position 6. It has been isolated from natural product Petrorhagia velutina and Zea mays and exhibits insecticidal and neuroprotective activities. It has a role as a plant metabolite, an insecticide and a neuroprotective agent. It is a flavone C-glycoside, a disaccharide derivative, a tetrahydroxyflavone and a secondary alpha-hydroxy ketone. It derives from a luteolin.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R,3S,4S,6S)-4-hydroxy-6-methyl-5-oxo-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
SMILES: C[C@@H]1O[C@H](c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)C1=O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring2][#Branch1][C][=C][Branch1][C][O][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@@H1][Branch2][Ring1][Ring2][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@H1][Branch1][C][O][C][Ring2][Ring2][#Branch1][=O]
InChI: InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19,22-29,31-32,34-37H,1-2H3/t8-,9+,19+,22-,23+,24-,25+,26-,27+/m0/s1
Topological polar surface area: 233.0
XLogP: -0.3
The molecule is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite.
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]tricosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCCC(C)C
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][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C40H81NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-32-35-40(44)41-38(36-42)39(43)34-31-28-25-22-20-21-24-27-30-33-37(2)3/h37-39,42-43H,4-36H2,1-3H3,(H,41,44)/t38-,39+/m0/s1
Topological polar surface area: 69.6
XLogP: 16.3
The molecule is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 6 has been glycosylated by an alpha-L-fucopyranosyl group. It is a glycoside, an alpha-L-fucoside and a glycosylgalactose. It derives from a beta-D-galactose.
IUPAC name: (2R,3R,4S,5R,6R)-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][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][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5+,6-,7+,8-,9+,10-,11+,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.2
The molecule is a phosphatidylserine 36:2 that is the conjugate base of 1,2-dioleoyl-sn-glycero-3-phospho-L-serine, in which the carboxy and phosphate groups are anionic and the amino group is cationic. It is a conjugate base of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine.
IUPAC name: (2S)-2-azaniumyl-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxypropanoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [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][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C42H78NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,38-39H,3-16,21-37,43H2,1-2H3,(H,46,47)(H,48,49)/p-1/b19-17-,20-18-/t38-,39+/m1/s1
Topological polar surface area: 179.0
XLogP: 10.8
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid.
IUPAC name: (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosa-4,7,10,13,16-pentaenoate
SMILES: CCC(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][C][Branch1][C][O][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O3/c1-2-21(23)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22(24)25/h3-4,7-10,13-16,21,23H,2,5-6,11-12,17-20H2,1H3,(H,24,25)/p-1/b4-3-,9-7-,10-8-,15-13-,16-14-
Topological polar surface area: 60.4
XLogP: 6.0
The molecule is a member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It is a conjugate acid of a pratensein(1-).
IUPAC name: 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
Topological polar surface area: 96.2
XLogP: 2.6
The molecule is a long-chain alkane consisting of an unbranched chain of 34 carbon atoms. It has a role as a plant metabolite.
IUPAC name: tetratriacontane
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
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][C][C][C]
InChI: InChI=1S/C34H70/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3
Topological polar surface area: 0.0
XLogP: 18.0
The molecule is an amino disaccharide that is 2-acetamido-alpha-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding beta-L-fucopyranoside. It is an amino disaccharide, a member of acetamides, a beta-L-fucoside and a glucosamine oligosaccharide. It derives from a N-acetyl-alpha-D-glucosamine.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][C][O][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H25NO10/c1-4-8(17)11(20)12(21)14(24-4)23-3-6-9(18)10(19)7(13(22)25-6)15-5(2)16/h4,6-14,17-22H,3H2,1-2H3,(H,15,16)/t4-,6+,7+,8+,9+,10+,11+,12-,13-,14-/m0/s1
Topological polar surface area: 178.0
XLogP: -4.2
The molecule is a phosphoethanolamine consisting of ethanolamine having a cytidine 5'-diphosphate moiety attached to the oxygen. It has a role as a mouse metabolite. It is a member of nucleotide-(amino alcohol)s and a phosphoethanolamine. It is a conjugate acid of a CDP-ethanolamine(1-).
IUPAC name: [2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][Branch1][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C][Branch1][C][O][=N][Ring2][Ring1][O]
InChI: InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1
Topological polar surface area: 237.0
XLogP: -7.2
The molecule is a palmitate ester resulting from the formal condensation of the carboxy group of palmitic acid with the hydroxy group of octan-1-ol. It has a role as a bacterial metabolite. It is a hexadecanoate ester and a wax ester. It derives from an octan-1-ol.
IUPAC name: octyl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C24H48O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-24(25)26-23-21-19-10-8-6-4-2/h3-23H2,1-2H3
Topological polar surface area: 26.3
XLogP: 10.9
The molecule is a tripeptide composed of L-phenylalanine, L-arginine, and L-threonine joined in sequence by peptide linkages. It derives from a L-phenylalanine, a L-arginine and a L-threonine.
IUPAC name: (2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)Cc1ccccc1)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Ring2][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H30N6O5/c1-11(26)15(18(29)30)25-17(28)14(8-5-9-23-19(21)22)24-16(27)13(20)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-15,26H,5,8-10,20H2,1H3,(H,24,27)(H,25,28)(H,29,30)(H4,21,22,23)/t11-,13+,14+,15+/m1/s1
Topological polar surface area: 206.0
XLogP: -4.6
The molecule is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.
IUPAC name: 10-hydroxydecanoic acid
SMILES: O=C(O)CCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
Topological polar surface area: 57.5
XLogP: 2.5
The molecule is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a digoxigenin.
IUPAC name: (4R)-4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
SMILES: C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H]([C@@H]3COC(=O)C3)CC[C@]12O
SELFIES: [C][C@][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C@@H1][Branch1][C][O][C@][Branch1][C][C][C@@H1][Branch1][O][C@@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C@][Ring1][P][Ring1][N][O]
InChI: InChI=1S/C23H36O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h13-19,24-25,27H,3-12H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,21-,22-,23-/m0/s1
Topological polar surface area: 87.0
XLogP: 2.5
The molecule is a fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclobutane.
IUPAC name: 1,1,2,2,3,3,4,4-octafluorocyclobutane
SMILES: FC1(F)C(F)(F)C(F)(F)C1(F)F
SELFIES: [F][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2][Branch1][C][F][F]
InChI: InChI=1S/C4F8/c5-1(6)2(7,8)4(11,12)3(1,9)10
Topological polar surface area: 0.0
XLogP: 1.6
The molecule is a member of the class of 1-thio-sn-glycero-3-phosphocholines that is (2S)-2-amino-3-sulfanylpropyl 2-(trimethylazaniumyl)ethyl phosphate in which the amino group is subsituted by a palmitoyl group and the thiol is substituted by a palmityl group. It is a reversible inhibitor of secretory phospholipase A2. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor.
IUPAC name: [(2S)-2-(hexadecanoylamino)-3-hexadecylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H83N2O5PS/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-36-49-38-39(37-47-48(44,45)46-35-34-42(3,4)5)41-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h39H,6-38H2,1-5H3,(H-,41,43,44,45)/t39-/m0/s1
Topological polar surface area: 113.0
XLogP: 14.1
The molecule is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate.
IUPAC name: 2-methylbenzoic acid
SMILES: Cc1ccccc1C(=O)O
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
Topological polar surface area: 37.3
XLogP: 2.5
The molecule is a tetrapeptide composed of L-aspartic acid, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-proline and a L-serine.
IUPAC name: (3S)-3-amino-4-[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
SMILES: N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H24N4O9/c16-7(4-11(22)23)14(26)19-3-1-2-10(19)13(25)17-8(5-20)12(24)18-9(6-21)15(27)28/h7-10,20-21H,1-6,16H2,(H,17,25)(H,18,24)(H,22,23)(H,27,28)/t7-,8-,9-,10-/m0/s1
Topological polar surface area: 220.0
XLogP: -7.9
The molecule is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion.
IUPAC name: (4S,4aS,6S,12aR)-4-(dimethylamino)-1,6,10,12a-tetrahydroxy-6-methyl-3,11,12-trioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C@@H1][Ring1][P][Ring1][Branch2][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Ring1][#C][=O]
InChI: InChI=1S/C22H22N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,10,15,25,29,31-32H,7H2,1-3H3,(H2,23,30)/t10-,15-,21+,22-/m0/s1
Topological polar surface area: 179.0
XLogP: 0.3
The molecule is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/24:0).
IUPAC name: [(2S,3R)-3-hydroxy-2-(tetracosanoylamino)octadecyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC([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)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][C][Branch1][C][O-1][=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][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H96NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(51)49-40(41(50)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)39-59-61(57,58)60-48-46(55)44(53)43(52)45(54)47(48)56/h40-41,43-48,50,52-56H,3-39H2,1-2H3,(H,49,51)(H,57,58)/p-1/t40-,41+,43?,44-,45+,46+,47+,48?/m0/s1
Topological polar surface area: 209.0
XLogP: 13.8
The molecule is a monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has a role as a plant metabolite. It is a methyl ester, a tertiary amino compound, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is a conjugate base of an akuammicine(1+).
IUPAC name: methyl (1R,11S,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccccc14
SELFIES: [C][/C][=C][/C][N][C][C][C@][C][=Branch2][Ring1][Ring1][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring1][=N][C][C@H1][Ring1][=N][Ring1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P]
InChI: InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3-/t13-,16-,20+/m0/s1
Topological polar surface area: 41.6
XLogP: 2.4
The molecule is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from a cis-vaccenic acid.
IUPAC name: [3-hydroxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-octadec-11-enoate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC/C=C\CCCCCC
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C]
InChI: InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,37,40H,3-12,17-36H2,1-2H3/b15-13-,16-14-
Topological polar surface area: 72.8
XLogP: 14.3
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has a role as a mammalian metabolite and a xenobiotic metabolite. It derives from a phenylacetic acid.
IUPAC name: N-ethyl-2-phenylacetamide
SMILES: CCN=C(O)Cc1ccccc1
SELFIES: [C][C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H13NO/c1-2-11-10(12)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
Topological polar surface area: 29.1
XLogP: 1.5
The molecule is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6aS,6bR,8aS,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-12-oxo-3,4,5,6,6a,7,8,8a,10,11,13,14b-dodecahydro-1H-picene-4a-carboxylate
SMILES: CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)[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][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring2][Branch2][C][Ring2][Ring2][=N]
InChI: InChI=1S/C36H56O10/c1-31(2)11-13-36(30(44)46-29-28(43)27(42)26(41)21(17-37)45-29)14-12-33(4)19(20(36)16-31)7-8-23-34(33,5)10-9-22-32(3,18-38)24(39)15-25(40)35(22,23)6/h7,20-24,26-29,37-39,41-43H,8-18H2,1-6H3/t20-,21+,22-,23-,24-,26+,27-,28+,29-,32-,33+,34+,35-,36-/m0/s1
Topological polar surface area: 174.0
XLogP: 3.7
The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a coenzyme A and a tetracosanoic acid. It is a conjugate acid of a tetracosanoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] tetracosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(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][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C45H82N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h32-34,38-40,44,55-56H,4-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 389.0
XLogP: 6.0
The molecule is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose.
IUPAC name: (2R,3S,4S)-2,3,4-trihydroxy-5-methylsulfanylpentanal
SMILES: CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O
SELFIES: [C][S][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=O]
InChI: InChI=1S/C6H12O4S/c1-11-3-5(9)6(10)4(8)2-7/h2,4-6,8-10H,3H2,1H3/t4-,5+,6-/m0/s1
Topological polar surface area: 103.0
XLogP: -1.0