introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a phosphatidylcholine 36:4 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5E,8E,11E,14E-eicosatetraenoyl respectively. It has a role as a mouse metabolite.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][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/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14+,21-20+,25-23+,31-29+/t42-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.6
The molecule is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is a conjugate base of a sulfoacetaldehyde.
IUPAC name: 2-oxoethanesulfonate
SMILES: O=CCS(=O)(=O)[O-]
SELFIES: [O][=C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C2H4O4S/c3-1-2-7(4,5)6/h1H,2H2,(H,4,5,6)/p-1
Topological polar surface area: 82.6
XLogP: -1.4
The molecule is an amino tetrasaccharide comprised of an L-iduronic acid residue, sulfated on O-2, a glucuronic acid residue, and two N-acetylated galactosamine residues, one of which is at the reducing end and both of which are sulfated on O-4. It is an intermediate in the chondroitin sulfate degradation pathway. It has a role as a mouse metabolite.
IUPAC name: (2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](OS(=O)(=O)O)[C@@H](CO)OC(O)[C@@H]3N=C(C)O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1OS(=O)(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Branch1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][C][O][C@H1][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][=C][N][=C][Branch1][C][C][O][O][C@@H1][Ring2][Ring1][O][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring2][N][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][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C28H44N2O32S3/c1-5(33)29-9-17(15(60-63(44,45)46)7(3-31)53-25(9)43)55-27-14(38)13(37)19(22(59-27)24(41)42)57-26-10(30-6(2)34)18(16(8(4-32)54-26)61-64(47,48)49)56-28-21(62-65(50,51)52)12(36)11(35)20(58-28)23(39)40/h7-22,25-28,31-32,35-38,43H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49)(H,50,51,52)/t7-,8-,9-,10-,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-,21-,22+,25?,26+,27-,28+/m1/s1
Topological polar surface area: 555.0
XLogP: -9.7
The molecule is an icosanoid that is (5Z,8Z,10E,12E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 14 and 15 (the 14R,15S-stereoisomer). It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 14(R),15(S)-DiHPETE(1-).
IUPAC name: (5Z,8Z,10E,12E,14R,15S)-14,15-dihydroperoxyicosa-5,8,10,12-tetraenoic acid
SMILES: CCCCC[C@H](OO)[C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@H1][Branch1][Ring1][O][O][C@@H1][Branch2][Ring1][C][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-12-15-18(25-23)19(26-24)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19,23-24H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19+/m0/s1
Topological polar surface area: 96.2
XLogP: 4.2
The molecule is the ethyl ester of 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylic acid. It is a dichlorobenzene, an oxazolidinone, a dicarboximide and an ethyl ester.
IUPAC name: ethyl 3-(3,5-dichlorophenyl)-5-methyl-2,4-dioxo-1,3-oxazolidine-5-carboxylate
SMILES: CCOC(=O)C1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O
SELFIES: [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C13H11Cl2NO5/c1-3-20-11(18)13(2)10(17)16(12(19)21-13)9-5-7(14)4-8(15)6-9/h4-6H,3H2,1-2H3
Topological polar surface area: 72.9
XLogP: 2.7
The molecule is a member of the class of benzoic acids that is benzoic acid in which the hydrogens at positions 3 and 5 are replaced by nitro groups. It is a C-nitro compound and a member of benzoic acids.
IUPAC name: 3,5-dinitrobenzoic acid
SMILES: O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N]
InChI: InChI=1S/C7H4N2O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)
Topological polar surface area: 129.0
XLogP: 1.5
The molecule is a phytocassane that is ent-podocarp-12-ene-3,11-dione carrying additional hydroxy, vinyl and methyl substituents at the 2alpha, 13 and 14 positions, respectively. It is a phytocassane, a diketone and a secondary alpha-hydroxy ketone.
IUPAC name: (3R,4aR,4bR,8S,8aR,10aS)-7-ethenyl-3-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,8,8a,9,10,10a-octahydrophenanthrene-2,5-dione
SMILES: C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)C(=O)[C@H](O)C[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][Ring1][#Branch2][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-17,22H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,20-/m1/s1
Topological polar surface area: 54.4
XLogP: 3.4
The molecule is a member of the class of pteridines that is pteridine in which the hydrogens at positions 2 and 4 are replaced by amino groups, whilst that at position 6 is replaced by a carbaldehyde group. It is a member of pteridines, a primary amino compound and a heteroarenecarbaldehyde.
IUPAC name: 2,4-diaminopteridine-6-carbaldehyde
SMILES: N=c1nc2ncc(C=O)nc2c(N)[nH]1
SELFIES: [N][=C][N][=C][N][=C][C][Branch1][Ring1][C][=O][=N][C][Ring1][Branch2][=C][Branch1][C][N][NH1][Ring1][=N]
InChI: InChI=1S/C7H6N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1-2H,(H4,8,9,10,12,13)
Topological polar surface area: 121.0
XLogP: -1.1
The molecule is a beta-D-glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen has been replaced by a 8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl group. It is the glucuronidated conjugate of the midazolam metabolite, 4-hydroxymidazolam. It has a role as a drug metabolite and a human urinary metabolite. It is a beta-D-glucosiduronic acid, a monosaccharide derivative, an imidazobenzodiazepine, a member of monofluorobenzenes and an organochlorine compound. It derives from a 4-hydroxymidazolam.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[8-chloro-6-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepin-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][C][Ring2][Ring1][Ring1][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]
InChI: InChI=1S/C24H21ClFN3O7/c1-10-27-9-16-22(36-24-20(32)18(30)19(31)21(35-24)23(33)34)28-17(12-4-2-3-5-14(12)26)13-8-11(25)6-7-15(13)29(10)16/h2-9,18-22,24,30-32H,1H3,(H,33,34)/t18-,19-,20+,21-,22?,24-/m0/s1
Topological polar surface area: 147.0
XLogP: 2.0
The molecule is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 2' and 5'. It derives from a flavone.
IUPAC name: 2-(2,5-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
SMILES: COc1ccc(OC)c(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)c1
SELFIES: [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][Ring1][C][=C][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][=C][O][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C21H22O8/c1-23-11-7-8-14(24-2)12(9-11)15-10-13(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-15/h7-10H,1-6H3
Topological polar surface area: 81.7
XLogP: 3.0
The molecule is a 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is an enantiomer of a (3S,4R)-BW 245C.
IUPAC name: 7-[(4S)-3-[(3R)-3-cyclohexyl-3-hydroxypropyl]-2,5-dioxoimidazolidin-4-yl]heptanoic acid
SMILES: O=C(O)CCCCCC[C@H]1C(O)=NC(=O)N1CC[C@@H](O)C1CCCCC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C@H1][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C@@H1][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C19H32N2O5/c22-16(14-8-4-3-5-9-14)12-13-21-15(18(25)20-19(21)26)10-6-1-2-7-11-17(23)24/h14-16,22H,1-13H2,(H,23,24)(H,20,25,26)/t15-,16+/m0/s1
Topological polar surface area: 107.0
XLogP: 2.9
The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic 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-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoic acid.
IUPAC name: 4-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]butanoate
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC([O-])=NCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch2][Ring1][Branch2][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C24H39NO5/c1-2-3-4-5-10-13-17-22(30-29)18-14-11-8-6-7-9-12-15-19-23(26)25-21-16-20-24(27)28/h7-11,13-14,18,22,29H,2-6,12,15-17,19-21H2,1H3,(H,25,26)(H,27,28)/p-1/b9-7-,11-8-,13-10-,18-14+/t22-/m0/s1
Topological polar surface area: 98.7
XLogP: 5.5
The molecule is a 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has a role as a metabolite, an antifungal agent and an antineoplastic agent. It is a macrolide antibiotic, a secondary alcohol, a tertiary alcohol, a tertiary amine, a cyclic hemiketal and a spiroketal.
IUPAC name: (8E,22E)-17-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-3,15,16,18,20,21-hexahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-one
SMILES: CCC(O)CC1CCCC2(CC3OC(=O)/C=C/C(C)(O)C(O)C(C)C(O)C(OC4CCC(N(C)C)C(C)O4)C(O)C(C)(O)CCCCC/C=C/C4CC(C)(C)OC4(O)CC(O2)C3C)O1
SELFIES: [C][C][C][Branch1][C][O][C][C][C][C][C][C][Branch2][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][C][C][Branch1][C][O][C][Branch2][Ring1][Ring2][O][C][C][C][C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][O][Ring1][#Branch2][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][C][C][C][C][/C][=C][/C][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][O][C][C][Branch1][Branch1][O][Ring2][Branch1][Ring2][C][Ring2][Branch1][Ring1][C][O][Ring2][Branch1][O]
InChI: InChI=1S/C49H85NO14/c1-11-34(51)26-35-19-17-24-48(62-35)28-37-30(2)38(63-48)29-49(58)33(27-45(5,6)64-49)18-15-13-12-14-16-23-46(7,56)44(55)42(61-40-21-20-36(50(9)10)32(4)59-40)41(53)31(3)43(54)47(8,57)25-22-39(52)60-37/h15,18,22,25,30-38,40-44,51,53-58H,11-14,16-17,19-21,23-24,26-29H2,1-10H3/b18-15+,25-22+
Topological polar surface area: 217.0
XLogP: 4.7
The molecule is a polyprenylhydroquinone consisting of hydroquinone in which the hydrogen at position 2 is substituted by a (2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dien-1-yl group. It is a polyprenylhydroquinone and a terpenoid. It derives from a geranylhydroquinone.
IUPAC name: 2-[(2Z)-3-(hydroxymethyl)-7-methylocta-2,6-dienyl]benzene-1,4-diol
SMILES: CC(C)=CCC/C(=C/Cc1cc(O)ccc1O)CO
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][=Branch1][#C][=C][/C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][O]
InChI: InChI=1S/C16H22O3/c1-12(2)4-3-5-13(11-17)6-7-14-10-15(18)8-9-16(14)19/h4,6,8-10,17-19H,3,5,7,11H2,1-2H3/b13-6-
Topological polar surface area: 60.7
XLogP: 3.7
The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-acetoxyethyl group. An intermediate in the biosynthesis of aflatoxin. It has a role as a metabolite. It is an anthrafuran, a lactol, a polyphenol, an acetate ester and a palmitoyl amino acid.
IUPAC name: 2-(2,4,6,8-tetrahydroxy-5,10-dioxo-2,3-dihydronaphtho[2,3-f][1]benzofuran-3-yl)ethyl acetate
SMILES: CC(=O)OCCC1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)OC1O
SELFIES: [C][C][=Branch1][C][=O][O][C][C][C][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O][O][C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H16O9/c1-7(21)28-3-2-9-15-13(29-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3
Topological polar surface area: 151.0
XLogP: 1.9
The molecule is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It derives from a hydride of a ferrocene.
IUPAC name: cyclopenta-1,3-diene;ethylcyclopentane;iron
SMILES: CC[c-]1[cH-][cH-][cH-][cH-]1.[Fe].c1cc[cH-]c1
SELFIES: [C][C][C-1][CH1-1][CH1-1][CH1-1][CH1-1][Ring1][Branch1].[Fe].[C][C][=C][CH1-1][C][=Ring1][Branch1]
InChI: InChI=1S/C7H9.C5H5.Fe/c1-2-7-5-3-4-6-7;1-2-4-5-3-1;/h3-6H,2H2,1H3;1-5H;/q-5;-1;
Topological polar surface area: 0.0
The molecule is dianion of CDP-4-dehydro-6-deoxy-D-glucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a CDP-4-dehydro-6-deoxy-D-glucose.
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl] phosphate
SMILES: C[C@H]1OC(OP(=O)(O)OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(=N)nc3[O-])[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O
SELFIES: [C][C@H1][O][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O-1][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C15H23N3O15P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)18-3-2-7(16)17-15(18)24/h2-3,5-6,9-14,20-23H,4H2,1H3,(H,25,26)(H,27,28)(H2,16,17,24)/p-2/t5-,6-,9-,10+,11-,12-,13-,14?/m1/s1
Topological polar surface area: 283.0
XLogP: -6.2
The molecule is the L-enantiomer of cysteinate(1-). It has a role as a fundamental metabolite. It is a cysteinate(1-) and a L-alpha-amino acid anion. It is a conjugate base of a L-cysteine and a L-cysteine zwitterion. It is a conjugate acid of a L-cysteinate(2-). It is an enantiomer of a D-cysteinate(1-).
IUPAC name: (2R)-2-amino-3-sulfanylpropanoate
SMILES: N[C@@H](CS)C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-1/t2-/m0/s1
Topological polar surface area: 67.2
XLogP: -1.8
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of (S)-malyl alpha-D-glucosaminide; major species at pH 7.3. It is an organic molecular entity and a carbohydrate acid derivative anion.
IUPAC name: (2S)-2-[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioate
SMILES: N[C@H]1[C@@H](O[C@@H](CC(=O)[O-])C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][S][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C10H17NO9/c11-6-8(16)7(15)4(2-12)20-10(6)19-3(9(17)18)1-5(13)14/h3-4,6-8,10,12,15-16H,1-2,11H2,(H,13,14)(H,17,18)/p-1/t3-,4+,6+,7+,8+,10-/m0/s1
Topological polar surface area: 187.0
XLogP: -4.2
The molecule is a GDP-D-mannuronic acid in which the anomeric centre of the mannuronic acid fragment has alpha-configuration. It is a conjugate acid of a GDP-alpha-D-mannuronate.
IUPAC name: (2S,3S,4S,5S,6R)-6-[[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch1][Branch2][C@@H1][O][C@H1][Branch2][Ring2][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][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@@H1][Branch1][C][O][C@H1][Ring2][Ring1][N][O][C][=Ring2][Ring2][C][NH1][Ring2][Ring2][#Branch1]
InChI: InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1
Topological polar surface area: 345.0
XLogP: -6.0
The molecule is an alkatetraene that is 1,3,5,7-octatetraene substituted by methyl groups at positions 2 and 6 respectively. It has a role as a metabolite.
IUPAC name: (3E,5E)-2,6-dimethylocta-1,3,5,7-tetraene
SMILES: C=C/C(C)=C/C=C/C(=C)C
SELFIES: [C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=Branch1][C][=C][C]
InChI: InChI=1S/C10H14/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-2H2,3-4H3/b7-6+,10-8+
Topological polar surface area: 0.0
XLogP: 4.4
The molecule is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate base of a 2'-deamino-2'-hydroxy-6'-dehydroparomamine.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2S,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxycyclohexyl]azanium
SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [NH3+1][C@@H1][C][C@H1][Branch1][C][NH3+1][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@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22N2O8/c13-3-1-4(14)11(9(19)6(3)16)22-12-10(20)8(18)7(17)5(2-15)21-12/h2-12,16-20H,1,13-14H2/p+2/t3-,4+,5-,6+,7-,8+,9-,10-,11-,12-/m1/s1
Topological polar surface area: 192.0
XLogP: -4.7
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. It is a conjugate base of a Sirius scarlet GG (acid form).
IUPAC name: 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzenesulfonate
SMILES: COc1cc(N=Nc2ccc(OC)c(S(=O)(=O)[O-])c2)c(C)cc1N
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][N][=C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][N]
InChI: InChI=1S/C15H17N3O5S/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21/h4-8H,16H2,1-3H3,(H,19,20,21)/p-1
Topological polar surface area: 135.0
XLogP: 2.0
The molecule is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
IUPAC name: 2-[(1S,3R,5Z,7S,12R,14S,17R,19S,20R,21R,27S,29R)-20-hydroxy-2,8,10,13,18,22,28-heptaoxahexacyclo[15.13.0.03,14.07,12.019,29.021,27]triaconta-5,15,24-trien-9-yl]acetic acid
SMILES: O=C(O)CC1OC[C@H]2O[C@H]3C=C[C@H]4O[C@H]5[C@H](O)[C@H]6OCC=CC[C@@H]6O[C@@H]5C[C@@H]4O[C@@H]3C/C=C\[C@@H]2O1
SELFIES: [O][=C][Branch1][C][O][C][C][O][C][C@H1][O][C@H1][C][=C][C@H1][O][C@H1][C@H1][Branch1][C][O][C@H1][O][C][C][=C][C][C@@H1][Ring1][#Branch1][O][C@@H1][Ring1][N][C][C@@H1][Ring1][S][O][C@@H1][Ring2][Ring1][Branch1][C][/C][=C][\C@@H1][Ring2][Ring1][O][O][Ring2][Ring1][#C]
InChI: InChI=1S/C25H32O10/c26-21(27)11-22-30-12-20-14(34-22)6-3-5-13-15(32-20)7-8-16-18(31-13)10-19-25(35-16)23(28)24-17(33-19)4-1-2-9-29-24/h1-3,6-8,13-20,22-25,28H,4-5,9-12H2,(H,26,27)/b6-3-/t13-,14+,15+,16-,17+,18+,19-,20-,22?,23-,24+,25-/m1/s1
Topological polar surface area: 122.0
XLogP: 0.1
The molecule is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an organic heteropentacyclic compound, an aromatic ether and an oxacycle.
IUPAC name: 16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILES: COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][N][C][C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P][O][C][O][Ring1][=Branch2]
InChI: InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
Topological polar surface area: 40.2
XLogP: 3.1
The molecule is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NADP. It is a conjugate acid of a NADPH(4-).
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1
SELFIES: [N][=C][Branch1][C][O][C][=C][N][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][C][=C][C][Ring2][Ring2][=N]
InChI: InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 364.0
XLogP: -6.8