introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a (4Z,7Z,10Z,13Z,19Z)-16,17-epoxydocosapentaenoic acid in which the chiral centres at positions 16 and 17 both have S-configuration. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite. It is a conjugate acid of a (16S,17S)-epoxy-(7Z,10Z,12E,14E,19Z)-docosapentaenoate.
IUPAC name: (7Z,10Z,12E,14E)-15-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-7,10,12,14-tetraenoic acid
SMILES: CC/C=C\C[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,10,12,14-15,18,20-21H,2,4,9,11,13,16-17,19H2,1H3,(H,23,24)/b7-5-,8-6-,12-10+,14-3-,18-15+/t20-,21-/m0/s1
Topological polar surface area: 49.8
XLogP: 5.7
The molecule is a derivative of vitexin having an alpha-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has a role as a plant metabolite. It is a C-glycosyl compound, a trihydroxyflavone and a disaccharide derivative. It derives from a vitexin. It is a conjugate acid of a vitexin 2''-O-alpha-L-rhamnoside(1-).
IUPAC name: 8-[(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]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][#Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring1][Ring2][=Ring1][=C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
Topological polar surface area: 236.0
XLogP: -0.9
The molecule is a member of the class of cortistatins that is cortistatin A in which the hydrogens at position 16 have been replaced by an oxo group. It is a member of cortistatins, a diol, a cyclic ketone and a secondary alcohol. It derives from a cortistatin B.
IUPAC name: (1S,2R,5S,6S,12R,13R,14S,16R)-14-(dimethylamino)-12,13-dihydroxy-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-4-one
SMILES: CN(C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)C(=O)C[C@H]24)C=C3[C@@H](O)[C@@H]1O
SELFIES: [C][N][Branch1][C][C][C@H1][C][C@@][C][C][C@@][Branch1][Ring2][O][Ring1][Branch1][C][=Branch2][Ring2][Ring1][=C][C][C@][Branch1][C][C][C@@H1][Branch1][#C][C][=C][C][=C][C][=C][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][C@H1][Ring1][P][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C30H34N2O4/c1-28-8-6-20-13-21-26(34)27(35)22(32(2)3)15-29(21)9-10-30(20,36-29)24(28)14-23(33)25(28)18-5-4-17-7-11-31-16-19(17)12-18/h4-7,11-13,16,22,24-27,34-35H,8-10,14-15H2,1-3H3/t22-,24+,25-,26+,27+,28-,29+,30+/m0/s1
Topological polar surface area: 82.9
XLogP: 1.4
The molecule is a gadolinium coordination entity consisting of DOTA in which the four amino groups are bound to a central gadolinium atom. It is used (as its meglumine salt) in magnetic resonance imaging (MRI) in brain (intracranial), spine and associated tissues of patients ages 2 years and older, to detect and visualise areas with disruption of the blood brain barrier and/or abnormal vascularity of the central nervous system. It has a role as a MRI contrast agent. It is a conjugate acid of a gadoterate.
IUPAC name: 2-[4,7-bis(carboxylatomethyl)-10-(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2].[Gd+3]
InChI: InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
Topological polar surface area: 171.0
The molecule is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has a role as a metabolite. It derives from an inosine.
IUPAC name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolane-3,4-diol
SMILES: COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C11H14N4O5/c1-19-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)20-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 123.0
XLogP: -0.4
The molecule is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a 5-hydroxyectoine.
IUPAC name: (4S,5S)-5-hydroxy-2-methyl-1,4,5,6-tetrahydropyrimidin-3-ium-4-carboxylate
SMILES: CC1=NC[C@H](O)[C@@H](C(=O)O)N1
SELFIES: [C][C][=N][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][#Branch2]
InChI: InChI=1S/C6H10N2O3/c1-3-7-2-4(9)5(8-3)6(10)11/h4-5,9H,2H2,1H3,(H,7,8)(H,10,11)/t4-,5-/m0/s1
Topological polar surface area: 86.4
XLogP: -0.4
The molecule is a carbotricyclic sesquiterpene obtained from several natural sources, including Australian Tea Tree oil (Melaleuca alternifolia.) It is a sesquiterpene and a carbotricyclic compound.
IUPAC name: (1aR,7R,7aS,7bR)-1,1,4,7-tetramethyl-1a,2,3,5,6,7,7a,7b-octahydrocyclopropa[e]azulene
SMILES: CC1=C2CC[C@@H](C)[C@H]2[C@H]2[C@@H](CC1)C2(C)C
SELFIES: [C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C@H1][C@@H1][Branch1][Branch1][C][C][Ring1][O][C][Ring1][Branch1][Branch1][C][C][C]
InChI: InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10,12-14H,5-8H2,1-4H3/t10-,12-,13-,14-/m1/s1
Topological polar surface area: 0.0
XLogP: 4.0
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', methoxy group at positions 4 and 6' and a prenyl group at position 3'. It is a member of chalcones, an aromatic ether and a member of resorcinols. It derives from a trans-chalcone. It is a conjugate acid of a 4-O-methylxanthohumol(1-).
IUPAC name: (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
SMILES: COc1ccc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][O][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C22H24O5/c1-14(2)5-11-17-19(24)13-20(27-4)21(22(17)25)18(23)12-8-15-6-9-16(26-3)10-7-15/h5-10,12-13,24-25H,11H2,1-4H3/b12-8+
Topological polar surface area: 76.0
XLogP: 5.4
The molecule is a beta-D-glucosyl-(1<->1')-N-acylhexadecasphingosine in which the ceramide N-acyl group is specified as docosanoyl. It has a role as a marine metabolite. It derives from a docosanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]docosanamide
SMILES: CCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][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][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]
InChI: InChI=1S/C44H85NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-32-34-40(48)45-37(36-52-44-43(51)42(50)41(49)39(35-46)53-44)38(47)33-31-29-27-25-23-14-12-10-8-6-4-2/h31,33,37-39,41-44,46-47,49-51H,3-30,32,34-36H2,1-2H3,(H,45,48)/b33-31+/t37-,38+,39+,41+,42-,43+,44+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.4
The molecule is a bile acid that is lithocholic acid carrying an additional oxo substituent at position 7. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, an oxo-5beta-cholanic acid and a 3alpha-hydroxy steroid. It derives from a lithocholic acid. It is a conjugate acid of a 7-oxolithocholate.
IUPAC name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1
Topological polar surface area: 74.6
XLogP: 4.6
The molecule is a phosphatidylcholine 42:1 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (13Z)-docosenoyl respectively. It derives from an icosanoic acid and an erucic acid.
IUPAC name: [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)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][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][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/C50H98NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20,22,48H,6-19,21,23-47H2,1-5H3/b22-20-/t48-/m1/s1
Topological polar surface area: 111.0
XLogP: 17.9
The molecule is a pyridinium ion obtained by formal condensation between two molecules of retinol and one the amino group of ethanolamine. A major constituent of retinal pigment epithelium lipofuscin It is a retinoid and a pyridinium ion.
IUPAC name: 2-[2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,3,5-trienyl]pyridin-1-ium-1-yl]ethanol
SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/c2cc(/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)cc[n+]2CCO)C(C)(C)CCC1
SELFIES: [C][C][=C][Branch2][Branch1][=Branch1][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][=C][C][=N+1][Ring2][Ring1][=Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][O]
InChI: InChI=1S/C42H58NO/c1-32(20-22-39-35(4)17-12-25-41(39,6)7)14-10-16-34(3)30-38-31-37(24-27-43(38)28-29-44)19-11-15-33(2)21-23-40-36(5)18-13-26-42(40,8)9/h10-11,14-16,19-24,27,30-31,44H,12-13,17-18,25-26,28-29H2,1-9H3/q+1/b16-10+,19-11+,22-20+,23-21+,32-14+,33-15+,34-30+
Topological polar surface area: 24.1
XLogP: 11.7
The molecule is a phosphatidylcholine O-34:3 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (6Z,9Z,12Z)-octadecatrienoyl respectively. It is a phosphatidylcholine O-34:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a gamma-linolenic acid.
IUPAC name: [(2R)-3-hexadecoxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Ring1][C][O][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/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,41H,6-13,15,17-19,21,23-24,26,28-40H2,1-5H3/b16-14-,22-20-,27-25-/t41-/m1/s1
Topological polar surface area: 94.1
XLogP: 12.6
The molecule is a sulfone that is a metabolite of dapsone in which one of the amino groups of dapsone has been oxidized to a nitroso group. It is a sulfone and a nitroso compound. It derives from a dapsone.
IUPAC name: 4-(4-nitrosophenyl)sulfonylaniline
SMILES: Nc1ccc(S(=O)(=O)c2ccc(N=O)cc2)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][N][=O][C][=C][Ring1][Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C12H10N2O3S/c13-9-1-5-11(6-2-9)18(16,17)12-7-3-10(14-15)4-8-12/h1-8H,13H2
Topological polar surface area: 98.0
XLogP: 1.0
The molecule is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes.
IUPAC name: 1-chloro-2,4-dinitrobenzene
SMILES: O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
InChI: InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
Topological polar surface area: 91.6
XLogP: 2.3
The molecule is an alkane that is undecane substituted by methyl groups at positions 4 and 6. It has a role as a human metabolite. It derives from a hydride of an undecane.
IUPAC name: 4,6-dimethylundecane
SMILES: CCCCCC(C)CC(C)CCC
SELFIES: [C][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C]
InChI: InChI=1S/C13H28/c1-5-7-8-10-13(4)11-12(3)9-6-2/h12-13H,5-11H2,1-4H3
Topological polar surface area: 0.0
XLogP: 6.7
The molecule is the arenesulfonate oxoanion that is benzenesulfonate anion with two nitro substituents in the 2- and 4-positions. It is a C-nitro compound and an arenesulfonate oxoanion. It is a conjugate base of a 2,4-dinitrobenzenesulfonic acid.
IUPAC name: 2,4-dinitrobenzenesulfonate
SMILES: O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N]
InChI: InChI=1S/C6H4N2O7S/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3H,(H,13,14,15)/p-1
Topological polar surface area: 157.0
XLogP: 0.4
The molecule is a haloalkane comprising ethane having three flouro substituents at the 1-position as well as bromo- and chloro substituents at the 2-position. It has a role as an inhalation anaesthetic. It is a haloalkane, an organofluorine compound, an organochlorine compound and an organobromine compound.
IUPAC name: 2-bromo-2-chloro-1,1,1-trifluoroethane
SMILES: FC(F)(F)C(Cl)Br
SELFIES: [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br]
InChI: InChI=1S/C2HBrClF3/c3-1(4)2(5,6)7/h1H
Topological polar surface area: 0.0
XLogP: 2.3
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(13Z,16Z,19Z)-3-oxodocosa-13,16,19-trienoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)CC(=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][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][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-1][O-1]
InChI: InChI=1S/C43H70N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-31(51)26-34(53)72-25-24-45-33(52)22-23-46-41(56)38(55)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-37(67-69(57,58)59)36(54)42(66-32)50-30-49-35-39(44)47-29-48-40(35)50/h5-6,8-9,11-12,29-30,32,36-38,42,54-55H,4,7,10,13-28H2,1-3H3,(H,45,52)(H,46,56)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/p-4/b6-5-,9-8-,12-11-/t32-,36-,37-,38+,42-/m1/s1
Topological polar surface area: 417.0
XLogP: 1.1
The molecule is a leukotriene that is (5S,7E,9E,11Z)-5-hydroxyicosa-7,9,11-trienoic acid in which a glutathionyl group is attached at position 6 via a sulfide linkage. It has a role as a mouse metabolite and a rat metabolite. It is a leukotriene, a glutathione derivative and an organic sulfide. It is a conjugate acid of a leukotriene C3(2-).
IUPAC name: (5S,6R,7E,9E,11Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
SMILES: CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch2][Ring1][P][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][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H49N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h9-13,16,22-25,34H,2-8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1
Topological polar surface area: 242.0
XLogP: 1.3
The molecule is an amino trisaccharide consisting of D-mannopyranose in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-mannopyranosyl and 2-acetamino-2-deoxy-beta-D-glucopyranosyl derivatives, respectively. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->4)-D-Manp and an alpha-D-Manp-(1->3)-D-Manp.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5,6-dihydroxy-2-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)36-16-8(4-24)33-18(32)15(31)17(16)37-20-14(30)13(29)11(27)7(3-23)35-20/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18?,19+,20-/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)OC[C@@H](O)[C@@H](O)[C@@H]1O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](N=C(C)O)[C@H](O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch2][Ring2][#C][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][N][C][O][C@@H1][Ring2][Ring1][Branch2][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C27H44N2O20/c1-8(32)28-15-11(35)4-27(26(42)43,48-22(15)17(37)12(36)7-44-10(3)34)49-23-18(38)13(5-30)46-25(20(23)40)47-21-14(6-31)45-24(41)16(19(21)39)29-9(2)33/h11-25,30-31,35-41H,4-7H2,1-3H3,(H,28,32)(H,29,33)(H,42,43)/t11-,12+,13+,14+,15+,16+,17+,18-,19+,20+,21+,22+,23-,24+,25-,27-/m0/s1
Topological polar surface area: 350.0
XLogP: -6.6
The molecule is an organic cation that is the conjugate acid of indacaterol, obtained by protonation of the secondary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an indacaterol.
IUPAC name: (5,6-diethyl-2,3-dihydro-1H-inden-2-yl)-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]azanium
SMILES: CCc1cc2c(cc1CC)CC([NH2+]C[C@H](O)c1ccc(O)c3nc(O)ccc13)C2
SELFIES: [C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][C][Branch2][Ring1][O][NH2+1][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=N][C][Branch1][C][O][=C][C][=C][Ring1][N][Ring1][#Branch1][C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C24H28N2O3/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29)/p+1/t22-/m0/s1
Topological polar surface area: 86.2
XLogP: 3.3
The molecule is a steroid glucosiduronic acid having androsterone as the steroid component. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a beta-D-glucosiduronic acid and a steroid glucosiduronic acid. It derives from an androsterone and a beta-D-glucuronic acid.
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@]12CC[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][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@@H1][C@@H1][Ring2][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C25H38O8/c1-24-9-7-13(32-23-20(29)18(27)19(28)21(33-23)22(30)31)11-12(24)3-4-14-15-5-6-17(26)25(15,2)10-8-16(14)24/h12-16,18-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/t12-,13+,14-,15-,16-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 134.0
XLogP: 2.3