introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a L-histidine derivative that is L-histidine substituted at poisition 2 (on the imidazole ring) by a 3-carboxy-3-(dimethylamino)propyl group. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative. It is a tautomer of a 2-[3-carboxylato-3-(dimethylammonio)propyl]-L-histidine dizwitterion.
IUPAC name: 4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-2-(dimethylamino)butanoic acid
SMILES: CN(C)C(CCc1ncc(C[C@H](N)C(=O)O)[nH]1)C(=O)O
SELFIES: [C][N][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=N][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][NH1][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N4O4/c1-16(2)9(12(19)20)3-4-10-14-6-7(15-10)5-8(13)11(17)18/h6,8-9H,3-5,13H2,1-2H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1
Topological polar surface area: 133.0
XLogP: -5.2
The molecule is an organic cation obtained by protonation of one of the two free amino groups of 2-deoxystreptamine. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 2-deoxystreptamine(2+). It is a conjugate acid of a 2-deoxystreptamine.
IUPAC name: [(1S,2R,3R,4S,5R)-5-amino-2,3,4-trihydroxycyclohexyl]azanium
SMILES: N[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][C@@H1][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H14N2O3/c7-2-1-3(8)5(10)6(11)4(2)9/h2-6,9-11H,1,7-8H2/p+1/t2-,3+,4+,5-,6-
Topological polar surface area: 114.0
XLogP: -3.2
The molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound.
IUPAC name: cyclopentane
SMILES: C1CCCC1
SELFIES: [C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
Topological polar surface area: 0.0
XLogP: 3.0
The molecule is a hydroxy saturated fatty acid anion resulting from the deprotonation of the carboxy group of 10-hydroxyoctadecanoic acid. It is a conjugate base of a 10-hydroxyoctadecanoic acid.
IUPAC name: 10-hydroxyoctadecanoate
SMILES: CCCCCCCCC(O)CCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H36O3/c1-2-3-4-5-8-11-14-17(19)15-12-9-6-7-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)/p-1
Topological polar surface area: 60.4
XLogP: 7.0
The molecule is a glycol that is hexadecane which is substituted by hydroxy groups at positions 1 and 2. It derives from a hydride of a hexadecane.
IUPAC name: hexadecane-1,2-diol
SMILES: CCCCCCCCCCCCCCC(O)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][O]
InChI: InChI=1S/C16H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(18)15-17/h16-18H,2-15H2,1H3
Topological polar surface area: 40.5
XLogP: 6.1
The molecule is a dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has a role as a metabolite. It derives from a 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one.
IUPAC name: 2-amino-6-(hydroxymethyl)-7,7-dimethyl-3,8-dihydropteridin-4-one
SMILES: CC1(C)Nc2[nH]c(=N)nc(O)c2N=C1CO
SELFIES: [C][C][Branch1][C][C][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][=C][Ring1][=N][C][O]
InChI: InChI=1S/C9H13N5O2/c1-9(2)4(3-15)11-5-6(14-9)12-8(10)13-7(5)16/h15H,3H2,1-2H3,(H4,10,12,13,14,16)
Topological polar surface area: 112.0
XLogP: -1.4
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as oleoyl and myristoyl respectively. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a tetradecanoate ester. It derives from an oleic acid. It is a tautomer of a 1-oleoyl-2-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-19-14-12-10-8-6-4-2/h16-17,35H,3-15,18-34,38H2,1-2H3,(H,41,42)/b17-16-/t35-/m1/s1
Topological polar surface area: 134.0
XLogP: 9.3
The molecule is a serine derivative that is L-serine with a methyl group replacing the hydrogen on the hydroxy side chain. It has a role as a metabolite. It is a L-serine derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S)-2-amino-3-methoxypropanoic acid
SMILES: COC[C@H](N)C(=O)O
SELFIES: [C][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO3/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Topological polar surface area: 72.6
XLogP: -3.5
The molecule is a diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is a diol, an aliphatic alcohol and a primary alcohol.
IUPAC name: undecane-1,11-diol
SMILES: OCCCCCCCCCCCO
SELFIES: [O][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C11H24O2/c12-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2
Topological polar surface area: 40.5
XLogP: 3.8
The molecule is an organic cation that is the conjugate acid of queuine, obtained by protonation of the secondary 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 queuine.
IUPAC name: (2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl-[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]azanium
SMILES: [NH2+]=c1nc(O)c2c(CN[C@H]3C=C[C@H](O)[C@@H]3O)c[nH]c2[nH]1
SELFIES: [NH2+1][=C][N][=C][Branch1][C][O][C][C][Branch1][=C][C][N][C@H1][C][=C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][O][=C][NH1][C][=Ring1][=C][NH1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/p+1/t6-,7-,9+/m0/s1
Topological polar surface area: 140.0
XLogP: -2.4
The molecule is an (S)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-3-hydroxyoleoyl-CoA; major species at pH 7.3. It is a monounsaturated fatty acyl-CoA(4-) and a long-chain (3S)-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3S)-3-hydroxyoleoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(Z,3S)-3-hydroxyoctadec-9-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCC/C=C\CCCCC[C@H](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@H1][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/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h11-12,25-28,32-34,38,47,50-51H,4-10,13-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55)/p-4/b12-11-/t27-,28+,32+,33+,34-,38+/m0/s1
Topological polar surface area: 421.0
XLogP: 0.2
The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is a conjugate base of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine.
IUPAC name: 2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxylatopentyl]amino]-2-oxoethyl]-2-hydroxybutanedioate
SMILES: CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC(=O)[O-])C(=O)O)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/t9-,14?/m0/s1
Topological polar surface area: 210.0
XLogP: -0.6
The molecule is a phenolate anion that is the conjugate base of 2,3',4,6-tetrahydroxybenzophenone, obtained by deprotonation of the phenolic hydroxy group at position 2; major species at pH 7.3. It is a conjugate base of a 2,3',4,6-tetrahydroxybenzophenone.
IUPAC name: 3,5-dihydroxy-2-(3-hydroxybenzoyl)phenolate
SMILES: O=C(c1cccc([O-])c1)c1c(O)cc(O)cc1O
SELFIES: [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O-1][=C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C13H10O5/c14-8-3-1-2-7(4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H/p-1
Topological polar surface area: 101.0
XLogP: 3.0
The molecule is a guanidinium salt that is the bis[1,3-di(2-tolyl)guanidinium] salt of a copper phthalocyanine-disulfonic acid. A dye that is soluble in alcohols and phospholipids and is used to demonstrate myelin. It has a role as a fluorochrome and a histological dye. It is a guanidinium salt and an organosulfonate salt. It contains a Luxol fast blue MBS(2-).
IUPAC name: [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;copper;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13,15,17,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,23-disulfonate
SMILES: Cc1ccccc1NC(=N)Nc1ccccc1C.Cc1ccccc1NC(=N)Nc1ccccc1C.O=S(=O)(O)c1cccc2c1-c1nc3nc([n-]c4[n-]c(nc5nc(nc-2n1)-c1ccccc1-5)c1c(S(=O)(=O)O)cccc41)-c1ccccc1-3.[Cu]
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C].[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C].[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][Branch2][Branch1][Ring2][N-1][C][N-1][C][Branch2][Ring1][Branch2][N][=C][N][=C][Branch1][Branch2][N][=C][Ring1][P][N][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=Ring2][Ring1][#Branch2][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring2].[Cu]
InChI: InChI=1S/C32H16N8O6S2.2C15H17N3.Cu/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32;2*1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);2*3-10H,1-2H3,(H3,16,17,18);/q-2;;;
Topological polar surface area: 311.0
The molecule is a hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a secondary alcohol and a polyphenol.
IUPAC name: 2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch1][C][O][C][Ring1][P]
InChI: InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2
Topological polar surface area: 131.0
XLogP: 0.0
The molecule is a fluorobenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-fluorobenzoic acid. It derives from a benzoyl-CoA and a 4-fluorobenzoic acid.
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-fluorobenzenecarbothioate
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(F)cc1
SELFIES: [C][C][Branch1][C][C][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][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C28H39FN7O17P3S/c1-28(2,22(39)25(40)32-8-7-18(37)31-9-10-57-27(41)15-3-5-16(29)6-4-15)12-50-56(47,48)53-55(45,46)49-11-17-21(52-54(42,43)44)20(38)26(51-17)36-14-35-19-23(30)33-13-34-24(19)36/h3-6,13-14,17,20-22,26,38-39H,7-12H2,1-2H3,(H,31,37)(H,32,40)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/t17-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -3.9
The molecule is a trisaccharide consisting of a beta-D-galactopyranose residue and two beta-D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp.
IUPAC name: (2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](OC[C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@H1][Branch2][Ring1][Branch1][O][C][C@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)11(25)14(28)17(32-4)34-15-12(26)8(22)5(2-20)33-18(15)30-3-6-9(23)10(24)13(27)16(29)31-6/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12+,13-,14-,15-,16-,17+,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a diterpene that consists of a labdane skeleton with double bonds at C-8(17), C-12(13) and C-14 (the Z-isomer) and inversion of stereochemistry at the 5, 9 and 10 positions. It derives from a hydride of a labdane.
IUPAC name: (4aR,8R,8aR)-4,4,8a-trimethyl-7-methylidene-8-[(2Z)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILES: C=C/C(C)=C\C[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C
SELFIES: [C][=C][/C][Branch1][C][C][=C][\C][C@@H1][C][=Branch1][C][=C][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9-/t17-,18-,20+/m1/s1
Topological polar surface area: 0.0
XLogP: 7.2
The molecule is a dTDP-4-acetamido-4,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-glucose.
IUPAC name: [(2R,3R,4S,5S,6R)-5-acetamido-3,4-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cc(C)c([O-])nc3=O)C[C@@H]2O)O[C@@H]1C
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O-1][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][O][C@@H1][Ring2][Ring1][P][C]
InChI: InChI=1S/C18H29N3O15P2/c1-7-5-21(18(27)20-16(7)26)12-4-10(23)11(34-12)6-32-37(28,29)36-38(30,31)35-17-15(25)14(24)13(8(2)33-17)19-9(3)22/h5,8,10-15,17,23-25H,4,6H2,1-3H3,(H,19,22)(H,28,29)(H,30,31)(H,20,26,27)/p-2/t8-,10+,11-,12-,13-,14+,15-,17-/m1/s1
Topological polar surface area: 266.0
XLogP: -5.0
The molecule is an L-proline derivative produced by the diatomic algal genus of Pseudo-nitzschia and other related species that is L-proline substituted by a carboxymethyl group at position 3 and a 6-carboxyhepta-2,4-dien-2-yl group at position 4. It is an analogue of kainic acid and is the neurotoxin associated with amnesic shellfish poisoning (ASP). It has a role as a neurotoxin, a marine metabolite, a hapten and a neuromuscular agent. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid, a L-proline derivative and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILES: C/C(=C/C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
SELFIES: [C][/C][=Branch1][=N][=C][/C][=C][/C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1
Topological polar surface area: 124.0
XLogP: -1.3
The molecule is an amino trisaccharide comprised of an N-acetylated glucosamine residue, sulfated on O-6, between two galactosyl residues. It is an intermediate in the keratan sulfate degradation pathway. It has a role as a mouse metabolite. It is an amino trisaccharide and an oligosaccharide sulfate.
IUPAC name: [(2R,3S,4R,5R,6S)-5-acetamido-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen sulfate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[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][Ring1][C][O][O][C][Branch1][C][O][C@@H1][Ring1][#Branch2][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][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][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C20H35NO19S/c1-5(24)21-9-12(27)16(39-20-14(29)13(28)10(25)6(2-22)37-20)8(4-35-41(32,33)34)38-19(9)40-17-11(26)7(3-23)36-18(31)15(17)30/h6-20,22-23,25-31H,2-4H2,1H3,(H,21,24)(H,32,33,34)/t6-,7-,8-,9-,10+,11+,12-,13+,14-,15-,16-,17+,18?,19+,20+/m1/s1
Topological polar surface area: 329.0
XLogP: -6.7
The molecule is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is a member of phenols, a primary amino compound and an aryl sulfate. It derives from a dopamine. It is a tautomer of a dopamine 3-O-sulfate zwitterion.
IUPAC name: [5-(2-aminoethyl)-2-hydroxyphenyl] hydrogen sulfate
SMILES: NCCc1ccc(O)c(OS(=O)(=O)O)c1
SELFIES: [N][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
Topological polar surface area: 118.0
XLogP: -3.0
The molecule is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.
IUPAC name: (1S,2S,4S,5R)-6-methoxycyclohexane-1,2,3,4,5-pentol
SMILES: COC1[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4-,5-,6+,7?/m0/s1
Topological polar surface area: 110.0
XLogP: -3.2
The molecule is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid. It is a trimer of (3R)-hydroxybutanoate; 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-hydroxybutanoyl]oxy}butanoyl]oxy}butanoic acid.
IUPAC name: (3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoate
SMILES: C[C@H](CC(=O)[O-])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]
InChI: InChI=1S/C12H20O7/c1-7(13)4-11(16)19-9(3)6-12(17)18-8(2)5-10(14)15/h7-9,13H,4-6H2,1-3H3,(H,14,15)/p-1/t7-,8-,9-/m1/s1
Topological polar surface area: 113.0
XLogP: 0.6
The molecule is a monocarboxylic acid anion that is the conjugate base of pentalenolactone F, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone F.
IUPAC name: (1R,4aR,6aS,9aR)-8,8-dimethyl-2-oxospiro[4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-1,2'-oxirane]-5-carboxylate
SMILES: CC1(C)C[C@H]2C=C(C(=O)[O-])[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1
SELFIES: [C][C][Branch1][C][C][C][C@H1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][C][O][C][=Branch1][C][=O][C@][Branch1][Branch1][C][O][Ring1][Ring1][C@][Ring1][#C][Ring1][=Branch2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H18O5/c1-13(2)4-8-3-9(11(16)17)10-5-19-12(18)15(7-20-15)14(8,10)6-13/h3,8,10H,4-7H2,1-2H3,(H,16,17)/p-1/t8-,10+,14-,15-/m1/s1
Topological polar surface area: 79.0
XLogP: 2.0
The molecule is an O-acylcarnitine having 3-hydroxybutyryl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, an ammonium betaine and a carboxylic ester. It derives from a carnitine.
IUPAC name: 3-(3-hydroxybutanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C11H21NO5/c1-8(13)5-11(16)17-9(6-10(14)15)7-12(2,3)4/h8-9,13H,5-7H2,1-4H3
Topological polar surface area: 86.7
XLogP: 0.1
The molecule is a monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug, an anti-HBV agent, an allergen, a prodrug and an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is a monothioacetal, a primary alcohol, an oxacycle and a nucleoside analogue. It derives from a cytosine.
IUPAC name: 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILES: N=c1ccn([C@@H]2CS[C@H](CO)O2)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch1][N][C@@H1][C][S][C@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][Branch1][C][O][=N][Ring1][=C]
InChI: InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+/m0/s1
Topological polar surface area: 113.0
XLogP: -0.9