introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide derivative that is (S)-naringenin substituted by a 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, an antineoplastic agent and an anti-inflammatory agent. It is a disaccharide derivative, a dihydroxyflavanone, a member of 4'-hydroxyflavanones, a (2S)-flavan-4-one and a neohesperidoside. It derives from a (S)-naringenin.
IUPAC name: (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][Branch2][O][C@H1][C@H1][Branch2][Ring2][Ring1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=C][=O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Topological polar surface area: 225.0
XLogP: -0.5
The molecule is a heme a and a ferroheme. It has a role as a mouse metabolite. It is a conjugate acid of a ferroheme a(2-).
IUPAC name: 3-[18-(2-carboxyethyl)-7-ethenyl-17-formyl-12-[(1S,4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13-trimethylporphyrin-22,24-diid-2-yl]propanoic acid;iron(2+)
SMILES: C=CC1=C(C)C2=CC3=NC(=CC4=NC(=C(CCC(=O)O)C4=C[O-])C=c4[n-]c(c(C)c4CCC(=O)O)=CC1=N2)C(C)=C3[C@@H](O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.[Fe+2]
SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][=N][C][=Branch2][Branch1][Ring1][=C][C][=N][C][=Branch1][S][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][O-1][C][=C][N-1][C][Branch1][#C][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][=C][C][Ring2][Ring2][Ring1][=N][Ring2][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring2][C][C@@H1][Branch1][C][O][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C].[Fe+2]
InChI: InChI=1S/C49H58N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4,50,51,52,53,54,56,57,58,59);/q;+2/p-2/b29-15+,30-17+,38-23?,39-25?,40-24?,41-23?,42-26?,43-26?,44-24?,45-25?;/t46-;/m0./s1
Topological polar surface area: 139.0
The molecule is a nucleoside analogue obtained by formal cyclodimerisation of thymidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.
IUPAC name: 3,12-bis[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7,8-dimethyl-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodecane-4,6,9,11-tetrone
SMILES: CC12C(O)=NC(=O)N([C@H]3C[C@H](O)[C@@H](CO)O3)C1C1N([C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N=C(O)C12C
SELFIES: [C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][Ring1][S][C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][Ring1][S][Ring2][Ring1][S][C]
InChI: InChI=1S/C20H28N4O10/c1-19-13(23(17(31)21-15(19)29)11-3-7(27)9(5-25)33-11)14-20(19,2)16(30)22-18(32)24(14)12-4-8(28)10(6-26)34-12/h7-14,25-28H,3-6H2,1-2H3,(H,21,29,31)(H,22,30,32)/t7-,8-,9+,10+,11+,12+,13?,14?,19?,20?/m0/s1
Topological polar surface area: 198.0
XLogP: -2.5
The molecule is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by two hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a polyphenol and a dimethoxybenzene.
IUPAC name: (6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: COc1cc2c(cc1O)[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H](CO)[C@@H](CO)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch2][Ring1][Ring2][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1
Topological polar surface area: 109.0
XLogP: 2.0
The molecule is a monocarboxylic acid anion that is the conjugate base of N-arachidonoyl-gamma-aminobutyric acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-gamma-aminobutyrate. It is a conjugate base of a N-arachidonoyl-gamma-aminobutyric acid.
IUPAC name: 4-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]butanoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC([O-])=NCCCC(=O)O
SELFIES: [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][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-22H2,1H3,(H,25,26)(H,27,28)/p-1/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 69.2
XLogP: 6.5
The molecule is a tripeptide composed of L-phenylalanine and two L-proline units joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-proline.
IUPAC name: (2S)-1-[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
SMILES: N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H25N3O4/c20-14(12-13-6-2-1-3-7-13)17(23)21-10-4-8-15(21)18(24)22-11-5-9-16(22)19(25)26/h1-3,6-7,14-16H,4-5,8-12,20H2,(H,25,26)/t14-,15-,16-/m0/s1
Topological polar surface area: 104.0
XLogP: -1.3
The molecule is a phosphatidylcholine O-40:1 in which the alkyl and acyl groups at positions 1 and 2 are octadecyl and (11Z)-docosenoyl respectively. It is a phosphatidylcholine O-40:1 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a cetoleic acid.
IUPAC name: [(2R)-2-[(Z)-docos-11-enoyl]oxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C][O][C][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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C48H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h24-25,47H,6-23,26-46H2,1-5H3/b25-24-/t47-/m1/s1
Topological polar surface area: 94.1
XLogP: 17.2
The molecule is a zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of a S-methyl glutathione(1-). It is a tautomer of a S-methylglutathione.
IUPAC name: (2S)-2-azaniumyl-5-[[(2R)-1-(carboxymethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoate
SMILES: CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
SELFIES: [C][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O6S/c1-21-5-7(10(18)13-4-9(16)17)14-8(15)3-2-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1
Topological polar surface area: 189.0
XLogP: -3.5
The molecule is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
IUPAC name: (1R,2R,5S,8S,9S,10R,11S,12S,13S)-5,12-dihydroxy-11,13-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
SMILES: C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](C)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
SELFIES: [C][=C][C][C@][C][C@@][Ring1][Branch1][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][C@@][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][Ring1][O][C@H1][Ring1][N][C@@H1][Ring2][Ring1][Ring2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H26O6/c1-9-6-20-11-4-5-19(25)8-18(11,7-10(19)2)12(15(22)23)13(20)17(3,14(9)21)16(24)26-20/h9,11-14,21,25H,2,4-8H2,1,3H3,(H,22,23)/t9-,11+,12+,13+,14-,17-,18-,19-,20+/m0/s1
Topological polar surface area: 104.0
XLogP: 0.7
The molecule is a monoterpene that is toluene substituted by an isopropyl group at position 4. It has a role as a plant metabolite, a volatile oil component and a human urinary metabolite. It is a member of toluenes and a monoterpene.
IUPAC name: 1-methyl-4-propan-2-ylbenzene
SMILES: Cc1ccc(C(C)C)cc1
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.
IUPAC name: (Z)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadec-9-enoate
SMILES: CC(CCCCCC/C=C\CCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Ring1][Branch1][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][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][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C30H54O13/c1-19(15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(33)34)40-30-28(26(38)24(36)21(18-32)42-30)43-29-27(39)25(37)23(35)20(17-31)41-29/h2-3,19-21,23-32,35-39H,4-18H2,1H3,(H,33,34)/p-1/b3-2-/t19?,20-,21-,23-,24-,25+,26+,27-,28-,29+,30-/m1/s1
Topological polar surface area: 219.0
XLogP: 3.0
The molecule is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
IUPAC name: (3S,3aS,5aS,5bS,6S,7aR,9S,11aS,13aS)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13-dodecahydrocyclopenta[a]chrysene-6,9-diol
SMILES: CC(C)[C@@H]1CC=C2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C][=C][C@@][Ring1][Branch1][Branch1][C][C][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][=Branch2][=C][C][C@][Ring1][N][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C30H48O2/c1-18(2)19-9-10-22-28(19,6)15-16-30(8)25-20(11-14-29(22,30)7)27(5)13-12-24(32)26(3,4)23(27)17-21(25)31/h10-11,18-19,21,23-25,31-32H,9,12-17H2,1-8H3/t19-,21-,23-,24-,25-,27+,28-,29+,30-/m0/s1
Topological polar surface area: 40.5
XLogP: 6.9
The molecule is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has a role as a xenobiotic metabolite. It derives from an arsinic acid. It is a conjugate acid of a dimethylarsinate.
IUPAC name: dimethylarsinic acid
SMILES: C[As](C)(=O)O
SELFIES: [C][As][Branch1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C2H7AsO2/c1-3(2,4)5/h1-2H3,(H,4,5)
Topological polar surface area: 37.3
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid.
IUPAC name: ethyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC
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]
InChI: InChI=1S/C20H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
Topological polar surface area: 26.3
XLogP: 8.0
The molecule is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.
IUPAC name: (3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoate
SMILES: C[C@H](CC(=O)[O-])OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
SELFIES: [C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)/p-1/t11-,12-,13-,14-,15-/m1/s1
Topological polar surface area: 166.0
XLogP: 1.1
The molecule is a semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. It is a member of thiophenes, a member of ureas, an organochlorine compound, a monocarboxylic acid amide and a semicarbazone. It derives from a chloroacetic acid and a semicarbazide.
IUPAC name: N-[[5-[(Z)-N-(carbamoylamino)-C-methylcarbonimidoyl]thiophen-3-yl]methyl]-2-chloroacetamide
SMILES: C/C(=N/NC(=N)O)c1cc(CN=C(O)CCl)cs1
SELFIES: [C][/C][=Branch1][Branch2][=N][/N][C][=Branch1][C][=N][O][C][=C][C][Branch1][=Branch2][C][N][=C][Branch1][C][O][C][Cl][=C][S][Ring1][O]
InChI: InChI=1S/C10H13ClN4O2S/c1-6(14-15-10(12)17)8-2-7(5-18-8)4-13-9(16)3-11/h2,5H,3-4H2,1H3,(H,13,16)(H3,12,15,17)/b14-6-
Topological polar surface area: 125.0
XLogP: 0.6
The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. It is a desulfoglucosinolic acid and a secondary allylic alcohol.
IUPAC name: [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S)-N,3-dihydroxypent-4-enimidothioate
SMILES: C=C[C@@H](O)CC(=NO)SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][=C][C@@H1][Branch1][C][O][C][C][=Branch1][Ring1][=N][O][S][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/C11H19NO7S/c1-2-5(14)3-7(12-18)20-11-10(17)9(16)8(15)6(4-13)19-11/h2,5-6,8-11,13-18H,1,3-4H2/t5-,6-,8-,9+,10-,11?/m1/s1
Topological polar surface area: 168.0
XLogP: -1.3
The molecule is a sesquiterpene derived from germacrane by dehydrogenation across the C(1)-C(10) and C(4)-C(5) bonds and cyclisation across the C(8)-C(9) bond. It has a role as a metabolite. It derives from a hydride of a germacrane.
IUPAC name: (1S,2E,6E,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
SMILES: C/C1=C\[C@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C
SELFIES: [C][/C][=C][\C@H1][C@@H1][Branch1][N][C][C][/C][Branch1][C][C][=C][/C][C][Ring1][O][C][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-11-6-5-7-12(2)10-14-13(9-8-11)15(14,3)4/h6,10,13-14H,5,7-9H2,1-4H3/b11-6+,12-10+/t13-,14+/m1/s1
Topological polar surface area: 0.0
XLogP: 4.1
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Gly. It is a tautomer of an Ala-Gly.
IUPAC name: 2-[[(2S)-2-azaniumylpropanoyl]amino]acetate
SMILES: C[C@H](N)C(O)=NCC(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
Topological polar surface area: 96.9
XLogP: -3.0
The molecule is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a benzoxazine, an acetylenic compound, an organochlorine compound, an organofluorine compound and a member of cyclopropanes.
IUPAC name: (4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILES: OC1=Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1
SELFIES: [O][C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
Topological polar surface area: 38.3
XLogP: 4.0
The molecule is a monocarboxylic acid anion arising from deprotonation of the carboxy group of pseudaminic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a pseudaminic acid.
IUPAC name: (2S,4S,5S,6S)-5-acetamido-6-[(1S,2S)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@H]([C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@@H]1N=C(C)O)[C@H](C)O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][Branch2][Ring1][N][C@@H1][O][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Ring1][O][N][=C][Branch1][C][C][O][C@H1][Branch1][C][C][O]
InChI: InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/p-1/t5-,8-,9-,10-,11-,13-/m0/s1
Topological polar surface area: 168.0
XLogP: -2.3
The molecule is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a human metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
IUPAC name: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][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]
InChI: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Topological polar surface area: 0.0
XLogP: 11.6
The molecule is a member of the class of sulfamides in which one of the amino groups of sulfonamide is substituted by a 5-(4-bromophenyl)-6-{2-[(5-bromopyrimidin-2-yl)oxy]ethoxy}pyrimidin-4-yl group. An active metabolite of macitentan (obtained by oxidative depropylation), an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an antihypertensive agent, an endothelin receptor antagonist, a drug metabolite and a xenobiotic metabolite. It is an aromatic ether, an organobromine compound, a member of pyrimidines and a member of sulfamides. It derives from an ethylene glycol.
IUPAC name: 5-(4-bromophenyl)-4-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-6-(sulfamoylamino)pyrimidine
SMILES: NS(=O)(=O)N=c1nc[nH]c(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
SELFIES: [N][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][=C][NH1][C][Branch1][S][O][C][C][O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][P][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C16H14Br2N6O4S/c17-11-3-1-10(2-4-11)13-14(24-29(19,25)26)22-9-23-15(13)27-5-6-28-16-20-7-12(18)8-21-16/h1-4,7-9H,5-6H2,(H2,19,25,26)(H,22,23,24)
Topological polar surface area: 151.0
XLogP: 2.4
The molecule is a cholesterol ester obtained by the formal condensation of cholesterol with palmitoleic acid. It has a role as a mouse metabolite. It derives from a palmitoleic acid.
IUPAC name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-hexadec-9-enoate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O]
InChI: InChI=1S/C43H74O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h12-13,24,33-34,36-40H,7-11,14-23,25-32H2,1-6H3/b13-12-/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1
Topological polar surface area: 26.3
XLogP: 15.5
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-erythrulose 1-phosphate; major species at pH 7.3. It is a conjugate base of a D-erythrulose 1-phosphate. It is an enantiomer of a L-erythrulose 1-phosphate(2-).
IUPAC name: [(3R)-3,4-dihydroxy-2-oxobutyl] phosphate
SMILES: O=C(COP(=O)([O-])[O-])[C@H](O)CO
SELFIES: [O][=C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C4H9O7P/c5-1-3(6)4(7)2-11-12(8,9)10/h3,5-6H,1-2H2,(H2,8,9,10)/p-2/t3-/m1/s1
Topological polar surface area: 130.0
XLogP: -3.3