introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(S)-HEPE(1-). It is an enantiomer of a 15(R)-HEPE.
IUPAC name: (5Z,8Z,11Z,13E,15S,17Z)-15-hydroxyicosa-5,8,11,13,17-pentaenoic acid
SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h3-5,8-11,13-14,17,19,21H,2,6-7,12,15-16,18H2,1H3,(H,22,23)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.5
The molecule is a tripeptide composed of two L-phenylalanine units and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H25N3O6/c23-16(11-14-7-3-1-4-8-14)20(28)24-17(12-15-9-5-2-6-10-15)21(29)25-18(22(30)31)13-19(26)27/h1-10,16-18H,11-13,23H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)/t16-,17-,18-/m0/s1
Topological polar surface area: 159.0
XLogP: -2.5
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is 2,4-heptadienoic acid substituted by hydroxy and oxo groups at positions 2 and 6 respectively. It has a role as a bacterial xenobiotic metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and an enone. It is a conjugate acid of a 2-hydroxy-6-oxo-2,4-heptadienoate.
IUPAC name: 2-hydroxy-6-oxohepta-2,4-dienoic acid
SMILES: CC(=O)C=CC=C(O)C(=O)O
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)
Topological polar surface area: 74.6
XLogP: 0.2
The molecule is a peroxide-bridged anthracene substituted at the bridgeheads with methyl and carboxyethyl groups. It has a role as a hapten. It is a member of anthracenes, an organic peroxide and a monocarboxylic acid.
IUPAC name: 3-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)propanoic acid
SMILES: CC12OOC(CCC(=O)O)(c3ccccc31)c1ccccc12
SELFIES: [C][C][O][O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)
Topological polar surface area: 55.8
XLogP: 2.5
The molecule is a jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is a conjugate base of a (+)-7-isojasmonic acid.
IUPAC name: 2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
SMILES: CC/C=C\C[C@@H]1C(=O)CC[C@@H]1CC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C@@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/p-1/b4-3-/t9-,10+/m1/s1
Topological polar surface area: 57.2
XLogP: 2.2
The molecule is a purine ribonucleoside 5'-monophosphate having xanthine as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purine ribonucleoside 5'-monophosphate and a xanthosine 5'-phosphate. It is a conjugate acid of a 5'-xanthylate(2-).
IUPAC name: [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 193.0
XLogP: -4.0
The molecule is a diarylheptanoid that is heptan-3-ol substituted by a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3S-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of catechols and a secondary alcohol.
IUPAC name: 4-[(3S)-3-hydroxy-7-(4-hydroxyphenyl)heptyl]benzene-1,2-diol
SMILES: Oc1ccc(CCCC[C@H](O)CCc2ccc(O)c(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][C][C@H1][Branch1][C][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C19H24O4/c20-16(11-7-15-8-12-18(22)19(23)13-15)4-2-1-3-14-5-9-17(21)10-6-14/h5-6,8-10,12-13,16,20-23H,1-4,7,11H2/t16-/m0/s1
Topological polar surface area: 80.9
XLogP: 4.1
The molecule is a 13-membered cyclodepsipeptide isolated from the culture broth of Penicillium sp. It exhibits significant immunosuppressive effect on T-cell activiation. It has a role as an immunosuppressive agent and a Penicillium metabolite. It is a cyclodepsipeptide and a macrocycle.
IUPAC name: [(3S,6S,9S,12R,13R)-6-[(1R)-1-hydroxyethyl]-13-[(2S,3R)-3-hydroxyhexadecan-2-yl]-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate
SMILES: CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@@H1][Ring2][Ring1][N][C]
InChI: InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(40)22(4)30-23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-30)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1
Topological polar surface area: 180.0
XLogP: 7.0
The molecule is an alanine derivative that is the N-phenylacetyl derivative of methyl N-(2,6-dimethylphenyl)alaninate It is an alanine derivative, an aromatic amide, a carboxamide and a methyl ester.
IUPAC name: methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
SMILES: COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C
SELFIES: [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
InChI: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3
Topological polar surface area: 46.6
XLogP: 3.4
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a methyl group. It derives from an acrylic acid. It is a conjugate acid of a methacrylate.
IUPAC name: 2-methylprop-2-enoic acid
SMILES: C=C(C)C(=O)O
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)
Topological polar surface area: 37.3
XLogP: 0.9
The molecule is the fumaric acid salt of emedastine containing two molecules of fumaric acid for each molecule of emedastine. A relatively selective histamine H1 antagonist, it is used for allergic rhinitis, urticaria, and pruritic skin disorders, and in eyedrops for the symptomatic relief of allergic conjuntivitis. It has a role as a H1-receptor antagonist, an anti-allergic agent and an antipruritic drug. It contains an emedastine.
IUPAC name: (Z)-but-2-enedioic acid;1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
SMILES: CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
SELFIES: [C][C][O][C][C][N][C][Branch1][=N][N][C][C][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H26N4O.2C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;2*5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
Topological polar surface area: 183.0
The molecule is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine.
IUPAC name: (2S)-5-amino-2-[(3-hydroxy-3-methylhexanoyl)amino]-5-oxopentanoate
SMILES: CCCC(C)(O)CC(O)=N[C@@H](CCC(=N)[O-])C(=O)O
SELFIES: [C][C][C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/t8-,12?/m0/s1
Topological polar surface area: 133.0
XLogP: -0.2
The molecule is a tetracyclic triterpenoid that is 3,24-dinor-2,4-seco-friedelan-1(10),5,7-triene substituted by methoxycarbonyl groups at positions 2 and 29 and an oxo group at position 4. Isolated from the root bark of Hippocratea excelsa, it exhibits anti-protozoal activity against Giardia intestinalis. It has a role as a metabolite and an antiprotozoal drug. It is a methyl ketone, an enoate ester, a tetracyclic triterpenoid and a methyl ester.
IUPAC name: methyl (3R,4aR,4bS,6aR,7Z,10bS,12aS)-8-acetyl-7-(2-methoxy-2-oxoethylidene)-3,4b,6a,10b,12a-pentamethyl-1,2,4,4a,5,6,11,12-octahydrochrysene-3-carboxylate
SMILES: COC(=O)/C=C1\C(C(C)=O)=CC=C2[C@@]1(C)CC[C@@]1(C)[C@@H]3C[C@](C)(C(=O)OC)CC[C@]3(C)CC[C@]21C
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][\C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][C@@][Ring1][=Branch2][Branch1][C][C][C][C][C@@][Branch1][C][C][C@@H1][C][C@][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C@][Ring1][O][Branch1][C][C][C][C][C@][Ring2][Ring1][=Branch1][Ring1][P][C]
InChI: InChI=1S/C30H42O5/c1-19(31)20-9-10-22-28(4,21(20)17-24(32)34-7)14-16-30(6)23-18-27(3,25(33)35-8)12-11-26(23,2)13-15-29(22,30)5/h9-10,17,23H,11-16,18H2,1-8H3/b21-17+/t23-,26-,27-,28+,29-,30+/m1/s1
Topological polar surface area: 69.7
XLogP: 6.2
The molecule is a germacranolide isolated from Laurus nobilis L. It has a role as a metabolite. It is a germacranolide and a peroxol.
IUPAC name: (3aS,7R,10E,11aR)-7-hydroperoxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one
SMILES: C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1OO
SELFIES: [C][=C][C][C][C@H1][C][=Branch1][C][=C][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch1][/C][=C][Branch1][C][\C][C][C][C@H1][Ring1][S][O][O]
InChI: InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1
Topological polar surface area: 55.8
XLogP: 1.1
The molecule is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
IUPAC name: [(2S,3S,4R)-3,4-dihydroxy-2-(2-hydroxyhexadecanoylamino)-15-methylhexadecyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)[C@H](O)CCCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C38H79N2O8P/c1-7-8-9-10-11-12-13-14-15-20-23-26-29-36(42)38(44)39-34(32-48-49(45,46)47-31-30-40(4,5)6)37(43)35(41)28-25-22-19-17-16-18-21-24-27-33(2)3/h33-37,41-43H,7-32H2,1-6H3,(H-,39,44,45,46)/t34-,35+,36?,37-/m0/s1
Topological polar surface area: 148.0
XLogP: 10.1
The molecule is a leukotriene that is leukotriene E4 in which the non-conjugated double bond has been reduced to a single bond. It is a leukotriene, an amino dicarboxylic acid, a L-cysteine thioether, a secondary alcohol and a non-proteinogenic L-alpha-amino acid.
IUPAC name: (5S,6R,7E,9E,11Z)-6-[(2R)-2-amino-2-carboxyethyl]sulfanyl-5-hydroxyicosa-7,9,11-trienoic acid
SMILES: CCCCCCCC/C=C\C=C\C=C\[C@@H](SC[C@H](N)C(=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][Branch1][N][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H39NO5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21(30-18-19(24)23(28)29)20(25)15-14-17-22(26)27/h9-13,16,19-21,25H,2-8,14-15,17-18,24H2,1H3,(H,26,27)(H,28,29)/b10-9-,12-11+,16-13+/t19-,20-,21+/m0/s1
Topological polar surface area: 146.0
XLogP: 2.8
The molecule is a member of the class of phenylhydrazines that is phenylhydrazine substituted by a hydroxymethyl group at position 4. It is a member of benzyl alcohols and a member of phenylhydrazines.
IUPAC name: (4-hydrazinylphenyl)methanol
SMILES: NNc1ccc(CO)cc1
SELFIES: [N][N][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C7H10N2O/c8-9-7-3-1-6(5-10)2-4-7/h1-4,9-10H,5,8H2
Topological polar surface area: 58.3
XLogP: 0.6
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-3-hydroxytetracosanoyl-CoA [(R)-3-hydroxylignoceroyl-CoA]; the major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (3R)-3-hydroxytetracosanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxytetracosanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCC[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][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/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/p-4/t33-,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 421.0
XLogP: 4.3
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of furan-2,5-dicarboxylic acid; major species at pH 7.3. It is a dicarboxylic acid dianion and a furancarboxylate. It is a conjugate base of a furan-2,5-dicarboxylic acid.
IUPAC name: furan-2,5-dicarboxylate
SMILES: O=C([O-])c1ccc(C(=O)[O-])o1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C6H4O5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 93.4
XLogP: 2.0
The molecule is a member of the class of piperidine in which the hydrogen attached to the nitrogen atom is substituted by a 2-hydroxyethyl group. It is a member of piperidines, a tertiary amino compound, a primary alcohol and a member of ethanolamines.
IUPAC name: 2-piperidin-1-ylethanol
SMILES: OCCN1CCCCC1
SELFIES: [O][C][C][N][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H15NO/c9-7-6-8-4-2-1-3-5-8/h9H,1-7H2
Topological polar surface area: 23.5
XLogP: 1.0
The molecule is a branched amino trisaccharide consisting of N-acetyl-beta-D-galactosamine having beta-D-glucuronosyl and N-acetyl-beta-D-galactosaminyl residues attached at the 3- and 6-positions respectively. It is an amino trisaccharide and a galactosamine oligosaccharide.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-[[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,6-dihydroxyoxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][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][N][=C][Branch1][C][C][O][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H36N2O17/c1-5(26)23-9-13(30)11(28)7(3-25)39-21(9)37-4-8-12(29)17(10(20(36)38-8)24-6(2)27)40-22-16(33)14(31)15(32)18(41-22)19(34)35/h7-18,20-22,25,28-33,36H,3-4H2,1-2H3,(H,23,26)(H,24,27)(H,34,35)/t7-,8-,9-,10-,11+,12+,13-,14+,15+,16-,17-,18+,20-,21-,22-/m1/s1
Topological polar surface area: 304.0
XLogP: -6.1
The molecule is a choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has a role as a human metabolite and a mouse metabolite. It derives from a chenodeoxycholic acid. It is a conjugate acid of a chenodeoxycholoyl-CoA(4-).
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] (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanethioate
SMILES: C[C@H](CCC(=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)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O][C@H1][C][C][C@H1][C@@H1][C@H1][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/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 429.0
XLogP: -0.5
The molecule is a ketoaldonic acid obtained formally by deamination of neuraminic acid. Although not containing nitrogen it is regarded as being a member of the sialic acid family.
IUPAC name: (4S,5R,6R)-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)CO)O1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring1][#C]
InChI: InChI=1S/C9H16O9/c10-2-4(12)6(14)7-5(13)3(11)1-9(17,18-7)8(15)16/h3-7,10-14,17H,1-2H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1
Topological polar surface area: 168.0
XLogP: -3.5
The molecule is a brassinosteroid that is campesterol bearing an additional 22S-hydroxy substituent. It is a brassinosteroid, a 3beta-sterol, a 22-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a hydride of a campestane.
IUPAC name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C28H48O2/c1-17(2)18(3)15-26(30)19(4)23-9-10-24-22-8-7-20-16-21(29)11-13-27(20,5)25(22)12-14-28(23,24)6/h7,17-19,21-26,29-30H,8-16H2,1-6H3/t18-,19+,21+,22+,23-,24+,25+,26+,27+,28-/m1/s1
Topological polar surface area: 40.5
XLogP: 7.5
The molecule is a hydroperoxy fatty acid that is (5Z,8Z,10E,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at the 12-position. It has a role as a platelet aggregation inhibitor. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 12-HPEPE(1-).
IUPAC name: (5Z,8Z,10E,14Z,17Z)-12-hydroperoxyicosa-5,8,10,14,17-pentaenoic acid
SMILES: CC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)O)OO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][Branch1][S][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H30O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h3-4,7-11,13-14,17,19,23H,2,5-6,12,15-16,18H2,1H3,(H,21,22)/b4-3-,9-7-,11-8-,13-10-,17-14+
Topological polar surface area: 66.8
XLogP: 4.5
The molecule is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxoheptadecyl groups respectively. It is a member of 2-pyranones, a ketone and a heteroaryl hydroxy compound.
IUPAC name: 4-hydroxy-6-(2-oxoheptadecyl)pyran-2-one
SMILES: CCCCCCCCCCCCCCCC(=O)Cc1cc(O)cc(=O)o1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][O][Ring1][Branch2]
InChI: InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)16-21-17-20(24)18-22(25)26-21/h17-18,24H,2-16H2,1H3
Topological polar surface area: 63.6
XLogP: 7.1
The molecule is a derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. It derives from a scyllo-inositol. It is a conjugate base of a 1D-3-ammmonio-1-guanidiniumyl-1,3-dideoxy-scyllo-inositol(2+).
IUPAC name: 2-[(1R,2S,3S,4R,5S,6S)-3-amino-2,4,5,6-tetrahydroxycyclohexyl]guanidine
SMILES: N=C(N)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](N)[C@@H]1O
SELFIES: [N][=C][Branch1][C][N][N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C7H16N4O4/c8-1-3(12)2(11-7(9)10)5(14)6(15)4(1)13/h1-6,12-15H,8H2,(H4,9,10,11)/t1-,2+,3-,4+,5-,6-/m0/s1
Topological polar surface area: 171.0
XLogP: -4.9