introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of topaquinone; major structure at pH 7.3. It is a tautomer of a topaquinone.
IUPAC name: 2-azaniumyl-3-(6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl)propanoate
SMILES: NC(CC1=CC(=O)C(=O)C=C1O)C(=O)O
SELFIES: [N][C][Branch1][P][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)
Topological polar surface area: 122.0
XLogP: -3.4
The molecule is a monocarboxylic acid that is 1,3-thiazolidine which is substituted on the nitrogen by a carboxymethyl group, at positions 2 and 4 by thioxo and oxo groups, respectively, and at position 5 by a 2-methyl-3-phenylprop-2-en-1-ylidene group. It is an inhibitor of aldose reductase (which catalyses the conversion of glucose to sorbitol) and is used for the treatment of some diabetic complications, including neuropathy. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a member of thiazolidines and a monocarboxylic acid.
IUPAC name: 2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILES: CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1
SELFIES: [C][C][Branch2][Ring1][Branch1][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8-
Topological polar surface area: 115.0
XLogP: 3.8
The molecule is a member of the class of dibenzofurans that is 1,4,7,8-tetramethoxydibenzo[b,d]furan substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
IUPAC name: 2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol
SMILES: COc1cc2oc3c(OC)c(-c4ccc(O)c(CC=C(C)C)c4)cc(OC)c3c2cc1OC
SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C]
InChI: InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3
Topological polar surface area: 70.3
XLogP: 6.7
The molecule is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->4) to D-mannose. It is an amino disaccharide, a glucosamine oligosaccharide, a glycosylmannose derivative and a member of acetamides.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](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][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C14H25NO11/c1-4(18)15-7-9(20)8(19)5(2-16)25-14(7)26-12-6(3-17)24-13(23)11(22)10(12)21/h5-14,16-17,19-23H,2-3H2,1H3,(H,15,18)/t5-,6-,7-,8-,9-,10-,11+,12-,13+,14+/m1/s1
Topological polar surface area: 198.0
XLogP: -4.7
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 2-(beta-D-glucosyl)oxy-cis-cinnamic acid; major species ar pH 7.3. It is a conjugate base of a 2-(beta-D-glucosyloxy)-cis-cinnamic acid.
IUPAC name: (Z)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
SMILES: O=C([O-])/C=C\c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O-1][/C][=C][\C][=C][C][=C][C][=C][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]
InChI: InChI=1S/C15H18O8/c16-7-10-12(19)13(20)14(21)15(23-10)22-9-4-2-1-3-8(9)5-6-11(17)18/h1-6,10,12-16,19-21H,7H2,(H,17,18)/p-1/b6-5-/t10-,12-,13+,14-,15-/m1/s1
Topological polar surface area: 140.0
XLogP: 0.3
The molecule is an aromatic ketone that is propiophenone substituted at position 3 by (4-bromophenyl)amino and 4-methoxyphenyl groups respectively. It is an organobromine compound, a secondary amino compound, an aromatic ether and an aromatic ketone.
IUPAC name: 3-(4-bromoanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
SMILES: COc1ccc(C(CC(=O)c2ccccc2)Nc2ccc(Br)cc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C22H20BrNO2/c1-26-20-13-7-16(8-14-20)21(24-19-11-9-18(23)10-12-19)15-22(25)17-5-3-2-4-6-17/h2-14,21,24H,15H2,1H3
Topological polar surface area: 38.3
XLogP: 6.0
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-16-hydroxyhexadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-16-hydroxyhexadec-2-enoic acid. It is a conjugate acid of an oscr#27(1-).
IUPAC name: (E)-16-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhexadec-2-enoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC/C=C/C(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch2][O]
InChI: InChI=1S/C22H40O6/c1-18-19(23)17-20(24)22(28-18)27-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-21(25)26/h13,15,18-20,22-24H,2-12,14,16-17H2,1H3,(H,25,26)/b15-13+/t18-,19+,20+,22+/m0/s1
Topological polar surface area: 96.2
XLogP: 5.3
The molecule is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 3 has been converted into the corresponding beta-D-glucopyranoside. It is a beta-D-glucoside and a glycosylxylose.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C][C@H1][Ring1][Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4-,5-,6+,7-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 169.0
XLogP: -4.1
The molecule is a tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a tetracyclic diterpenoid, an isocyanide and a member of formamides.
IUPAC name: N-[(1S,3aR,4S,5aS,7R,8R,8aS,10aS,10bS,10cS)-8-isocyano-1,4,7,8-tetramethyl-2,3,3a,4,5,5a,6,7,8a,9,10,10a,10b,10c-tetradecahydropyren-1-yl]formamide
SMILES: [C-]#[N+][C@]1(C)[C@H](C)C[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(N=CO)[C@H]4CC[C@H]1[C@@H]2[C@H]34
SELFIES: [C-1][#N+1][C@][Branch1][C][C][C@H1][Branch1][C][C][C][C@@H1][C][C@H1][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch1][Ring2][N][=C][O][C@H1][C][C][C@H1][Ring2][Ring1][Branch1][C@@H1][Ring1][P][C@H1][Ring1][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H34N2O/c1-13-10-15-11-14(2)22(4,23-5)18-7-6-17-20(19(15)18)16(13)8-9-21(17,3)24-12-25/h12-20H,6-11H2,1-4H3,(H,24,25)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22+/m0/s1
Topological polar surface area: 33.5
XLogP: 4.3
The molecule is a glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It derives from an alpha-D-glucose.
IUPAC name: (11Z,14Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]icosa-11,14-dienamide
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [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][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][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C44H83NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-39(48)45-36(35-53-44-43(52)42(51)41(50)38(34-46)54-44)40(49)37(47)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36-38,40-44,46-47,49-52H,3-10,12,14-16,19-35H2,1-2H3,(H,45,48)/b13-11-,18-17-/t36-,37+,38+,40-,41+,42-,43+,44-/m0/s1
Topological polar surface area: 169.0
XLogP: 11.2
The molecule is an alpha,omega-dicarboxylic acid that is dodecane in which the methyl groups have been oxidised to the corresponding carboxylic acids. It has a role as an EC 1.1.1.1 (alcohol dehydrogenase) inhibitor and a human metabolite. It is a conjugate acid of a dodecanedioate(2-). It derives from a hydride of a dodecane.
IUPAC name: dodecanedioic acid
SMILES: O=C(O)CCCCCCCCCCC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
Topological polar surface area: 74.6
XLogP: 3.2
The molecule is a cardenolide glycoside consisting of digitoxigenin having an alpha-L-rhamnosyl moiety attached at the O(3)-position. It derives from a digitoxigenin.
IUPAC name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][C][O][C@H1][C][C][C@@][Branch1][C][C][C@H1][Branch2][Ring2][C][C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][C@][Ring1][S][Ring1][N][O][C][Ring2][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17+,18-,19+,20-,21+,23-,24+,25+,26-,27-,28+,29-/m0/s1
Topological polar surface area: 126.0
XLogP: 2.1
The molecule is an amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. It is an amino acid amide and a L-methionine derivative.
IUPAC name: (2S)-2-amino-4-methylsulfanylbutanamide
SMILES: CSCC[C@H](N)C(=N)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=N][O]
InChI: InChI=1S/C5H12N2OS/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H2,7,8)/t4-/m0/s1
Topological polar surface area: 94.4
XLogP: -0.2
The molecule is a monocarboxylic acid consisting of 2-(2-hydroxyphenyl)-4,5-dihydrothiazole having a carboxy group at the 4-position. It is a monocarboxylic acid and an imidothioate.
IUPAC name: 2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILES: O=C(O)C1CSC(c2ccccc2O)=N1
SELFIES: [O][=C][Branch1][C][O][C][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N]
InChI: InChI=1S/C10H9NO3S/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14/h1-4,7,12H,5H2,(H,13,14)
Topological polar surface area: 95.2
XLogP: 1.4
The molecule is a member of the class of anthraquinones that is 10-oxo-3-(3-oxobutanoyl)-9,10-dihydroanthracen-2-yl]acetic acid bearing two additional hydroxy substituents at positions 4 and 5. An intermediate in the biosynthesis of nogalamycin. It has a role as a bacterial metabolite. It is a member of anthracenes, an oxo monocarboxylic acid, a polyketide, a polyphenol, an aromatic ketone and a cyclic ketone. It derives from an anthrone. It is a conjugate acid of a 12-deoxynogalonate(1-).
IUPAC name: 2-[4,5-dihydroxy-10-oxo-3-(3-oxobutanoyl)-9H-anthracen-2-yl]acetic acid
SMILES: CC(=O)CC(=O)c1c(CC(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2
SELFIES: [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][Ring1][=C]
InChI: InChI=1S/C20H16O7/c1-9(21)5-14(23)17-12(8-15(24)25)7-11-6-10-3-2-4-13(22)16(10)19(26)18(11)20(17)27/h2-4,7,22,27H,5-6,8H2,1H3,(H,24,25)
Topological polar surface area: 129.0
XLogP: 2.2
The molecule is a nucleotide-alditol having cytosine as the nucleobase and ribitol as the alditol portion. It is a conjugate acid of a CDP-ribitol(2-).
IUPAC name: [[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S)-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Ring2][P][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O][C][Branch1][C][O][=N][Ring2][Ring1][P]
InChI: InChI=1S/C14H25N3O15P2/c15-9-1-2-17(14(24)16-9)13-12(23)11(22)8(31-13)5-30-34(27,28)32-33(25,26)29-4-7(20)10(21)6(19)3-18/h1-2,6-8,10-13,18-23H,3-5H2,(H,25,26)(H,27,28)(H2,15,16,24)/t6-,7+,8+,10-,11+,12+,13+/m0/s1
Topological polar surface area: 292.0
XLogP: -6.5
The molecule is a pimarane diterpenoid in which the hydrogen at position 3beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a pimarane diterpenoid and a secondary alcohol. It derives from a hydride of a 9beta-pimara-7,15-diene.
IUPAC name: (2S,4aR,4bR,7R,10aR)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
SMILES: C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C1
SELFIES: [C][=C][C@][Branch1][C][C][C][C][C@@H1][C][=Branch2][Ring1][#Branch1][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=N][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H32O/c1-6-19(4)11-9-15-14(13-19)7-8-16-18(2,3)17(21)10-12-20(15,16)5/h6-7,15-17,21H,1,8-13H2,2-5H3/t15-,16+,17+,19-,20-/m1/s1
Topological polar surface area: 20.2
XLogP: 5.3
The molecule is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin.
IUPAC name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,4S,5S,7R,9E,11R,12S)-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-2,8-dioxo-1-oxacyclododec-9-en-4-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium
SMILES: C[C@@H]1C[C@H]([NH+](C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1
SELFIES: [C][C@@H1][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@@H1][Branch1][C][C][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Ring2][C][O][Ring2][Ring1][S]
InChI: InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1
Topological polar surface area: 107.0
XLogP: 2.8
The molecule is a tripeptide composed of L-alanine, L-glutamine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-glutamine and a L-proline.
IUPAC name: (2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILES: C[C@H](N)C(O)=N[C@@H](CCC(=N)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H22N4O5/c1-7(14)11(19)16-8(4-5-10(15)18)12(20)17-6-2-3-9(17)13(21)22/h7-9H,2-6,14H2,1H3,(H2,15,18)(H,16,19)(H,21,22)/t7-,8-,9-/m0/s1
Topological polar surface area: 156.0
XLogP: -5.4
The molecule is a diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit. It has a role as a phytotoxin and a plant metabolite. It contains a (2S,4R)-hypoglycin B and a (2S,4S)-hypoglycin B.
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-(2-methylidenecyclopropyl)ethyl]amino]-5-oxopentanoic acid
SMILES: C=C1CC1C[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][=C][C][C][Ring1][Ring1][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][O]
InChI: InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7?,8-,9-/m0/s1
Topological polar surface area: 130.0
XLogP: -3.2
The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of L-proline. It derives from a L-tyrosine and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H18N2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17H,1-2,7-8,15H2,(H,19,20)/t11-,12-/m0/s1
Topological polar surface area: 104.0
XLogP: -2.0
The molecule is the D-enantiomer of 2-aminohexanoic acid. It is an enantiomer of a L-norleucine. It is a tautomer of a D-norleucine zwitterion.
IUPAC name: (2R)-2-aminohexanoic acid
SMILES: CCCC[C@@H](N)C(=O)O
SELFIES: [C][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of devancoaminyl vancomycin. It is a tautomer of a devancoaminyl vancomycin.
IUPAC name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-(methylazaniumyl)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
SMILES: CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
SELFIES: [C][N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][Branch2][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][C][=C][C][Ring2][Ring2][N][=C][C][=Branch2][Ring1][Branch2][=C][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][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C@H1][Ring2][=Branch1][S][O]
InChI: InChI=1S/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)/t30-,31+,38-,41-,42-,43+,44-,45+,46-,47-,48-,49+,50-,59+/m1/s1
Topological polar surface area: 493.0
XLogP: -1.8
The molecule is a dihydroxybenzenesulfonic acid that is resorcinol in which the hydrogen meta- to both of the hydroxy groups is replaced by a sulfonic acid group. It has a role as a metabolite. It derives from a resorcinol.
IUPAC name: 3,5-dihydroxybenzenesulfonic acid
SMILES: O=S(=O)(O)c1cc(O)cc(O)c1
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C6H6O5S/c7-4-1-5(8)3-6(2-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)
Topological polar surface area: 103.0
XLogP: 0.0
The molecule is the dialdehyde that is the smallest possible and which consists of ethane having oxo groups on both carbons. It has a role as a pesticide, an agrochemical and an allergen.
IUPAC name: oxaldehyde
SMILES: O=CC=O
SELFIES: [O][=C][C][=O]
InChI: InChI=1S/C2H2O2/c3-1-2-4/h1-2H
Topological polar surface area: 34.1
XLogP: -0.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-valienol; major species at pH 7.3. It is a conjugate base of a GDP-valienol.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(1S,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]4C=C(CO)[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-1][C][N][=C][N][Branch2][Branch1][Branch1][C@@H1][O][C@H1][Branch2][Ring2][=Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][=C][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][O][O][C][=Ring2][Ring1][P][NH1][Ring2][Ring2][=Branch1]
InChI: InChI=1S/C17H25N5O15P2/c18-17-20-14-8(15(29)21-17)19-4-22(14)16-13(28)11(26)7(35-16)3-34-38(30,31)37-39(32,33)36-6-1-5(2-23)9(24)12(27)10(6)25/h1,4,6-7,9-13,16,23-28H,2-3H2,(H,30,31)(H,32,33)(H3,18,20,21,29)/p-2/t6-,7+,9+,10-,11+,12-,13+,16+/m0/s1
Topological polar surface area: 324.0
XLogP: -6.7