introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a benzoate ester and an epoxide.
IUPAC name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-benzoyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
SMILES: C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C
SELFIES: [C][/C][=C][\C@@H1][C@H1][Branch2][Branch1][Branch2][C][C][C@@][Branch1][C][C][O][C@@H1][Ring1][Ring2][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][C@][Ring1][#C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring2][Ring1][=O][C][Ring2][Ring2][Ring1][Branch1][C][C][C]
InChI: InChI=1S/C34H38O6/c1-20-18-25-24(32(25,3)4)16-17-33(5)29(39-33)26-27(38-30(36)22-12-8-6-9-13-22)21(2)19-34(26,28(20)35)40-31(37)23-14-10-7-11-15-23/h6-15,18,21,24-27,29H,16-17,19H2,1-5H3/b20-18+/t21-,24-,25+,26+,27-,29+,33+,34+/m0/s1
Topological polar surface area: 82.2
XLogP: 6.9
The molecule is a D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H77NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-40,42-43,45-47H,3-26,28,30-32H2,1-2H3,(H,41,44)/b29-27+/t33-,34+,35+,37-,38-,39+,40+/m0/s1
Topological polar surface area: 149.0
XLogP: 11.3
The molecule is a divalent inorganic anion obtained by removal of two protons from triphosphoric acid. It is a triphosphate ion and a divalent inorganic anion. It is a conjugate base of a triphosphate(1-). It is a conjugate acid of a triphosphate(3-).
IUPAC name: [hydroxy-[hydroxy(oxido)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILES: O=P([O-])([O-])OP(=O)(O)OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-2
Topological polar surface area: 177.0
XLogP: -4.4
The molecule is an N-acyl-amino acid that is N-benzoylglycine substituted by a hydroxy group at C-2. It has a role as a human urinary metabolite. It is a N-acyl-amino acid, a secondary carboxamide and a N-acyl hemiaminal. It derives from a N-benzoylglycine.
IUPAC name: 2-benzamido-2-hydroxyacetic acid
SMILES: O=C(O)C(O)N=C(O)c1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
Topological polar surface area: 86.6
XLogP: 0.2
The molecule is a member of the class of chalcones that is trans-chalcone substituted by a benzyloxy group at position 4, a hydroxy group at position 2' and methoxy groups at positions 3', 4', 5' and 6' respectively. It is a member of chalcones, a member of methoxybenzenes and a member of phenols. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2-hydroxy-3,4,5,6-tetramethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
SMILES: COc1c(O)c(C(=O)/C=C/c2ccc(OCc3ccccc3)cc2)c(OC)c(OC)c1OC
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch2][Ring1][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=N][O][C]
InChI: InChI=1S/C26H26O7/c1-29-23-21(22(28)24(30-2)26(32-4)25(23)31-3)20(27)15-12-17-10-13-19(14-11-17)33-16-18-8-6-5-7-9-18/h5-15,28H,16H2,1-4H3/b15-12+
Topological polar surface area: 83.4
XLogP: 5.2
The molecule is a dibenzoazepine, a member of monochlorobenzenes, a tertiary amino compound and an aromatic ketone. It has a role as an antidepressant.
IUPAC name: 1-(4-chlorophenyl)-2-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]ethanone
SMILES: CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1
SELFIES: [C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C26H27ClN2O/c1-28(19-26(30)22-13-15-23(27)16-14-22)17-6-18-29-24-9-4-2-7-20(24)11-12-21-8-3-5-10-25(21)29/h2-5,7-10,13-16H,6,11-12,17-19H2,1H3
Topological polar surface area: 23.6
XLogP: 6.8
The molecule is a linear pentasaccharide consisting of an alpha-D-mannose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), joined by sequential (1->2), (1->3), (1->3) and (1->3) linkages.
IUPAC name: (2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][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][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][Ring1][S][O][C@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C30H52O25/c1-6-11(35)22(20(44)28(47-6)53-23-14(38)9(4-33)48-26(46)19(23)43)52-29-21(45)24(15(39)10(5-34)50-29)54-30-25(17(41)13(37)8(3-32)51-30)55-27-18(42)16(40)12(36)7(2-31)49-27/h6-46H,2-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23-,24-,25-,26+,27+,28-,29-,30-/m0/s1
Topological polar surface area: 407.0
XLogP: -8.5
The molecule is a phosphatidylethanolamine 34:2 zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoleoyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-azaniumylethyl [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16-18,37H,3-13,15,19-36,40H2,1-2H3,(H,43,44)/b16-14-,18-17-/t37-/m1/s1
Topological polar surface area: 139.0
XLogP: 11.7
The molecule is a quarternary ammonium salt whose basic unit comprises an octyltrimethylammonium cation and a bromide anion. It is a quaternary ammonium salt and a bromide salt. It contains an octyltrimethylammonium ion.
IUPAC name: trimethyl(octyl)azanium;bromide
SMILES: CCCCCCCC[N+](C)(C)C.[Br-]
SELFIES: [C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Br-1]
InChI: InChI=1S/C11H26N.BrH/c1-5-6-7-8-9-10-11-12(2,3)4;/h5-11H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl residue and a 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranonosyl joined via an alpha-(2->8)-linkage. It has a role as an antigen.
IUPAC name: (2R,4R,5R,6S)-6-[(1R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxan-2-yl]oxy-1-methoxyethyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: CO[C@H](CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O1)[C@H]1O[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O
SELFIES: [C][O][C@H1][Branch2][Ring1][S][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O]
InChI: InChI=1S/C17H28O15/c1-29-9(13-11(23)6(19)2-16(28,31-13)14(24)25)5-30-17(15(26)27)3-7(20)10(22)12(32-17)8(21)4-18/h6-13,18-23,28H,2-5H2,1H3,(H,24,25)(H,26,27)/t6-,7-,8-,9-,10-,11-,12-,13-,16-,17-/m1/s1
Topological polar surface area: 253.0
XLogP: -4.7
The molecule is n-Acetylneuraminic acid reduced across the 2,3-bond with loss of the hydroxy group at C-2; it is a minor component of body fluids although abundant in sialuria.
IUPAC name: (2R,3R,4S)-3-acetamido-4-hydroxy-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C@@H1][Ring1][#C][O]
InChI: InChI=1S/C11H17NO8/c1-4(14)12-8-5(15)2-7(11(18)19)20-10(8)9(17)6(16)3-13/h2,5-6,8-10,13,15-17H,3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,8+,9+,10+/m0/s1
Topological polar surface area: 157.0
XLogP: -2.5
The molecule is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of a buspirone.
IUPAC name: 8-[4-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2nccc[nH+]2)CC1
SELFIES: [O][=C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=NH1+1][Ring1][=Branch1][C][C][Ring1][N]
InChI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2/p+1
Topological polar surface area: 70.8
XLogP: 2.6
The molecule is a ureidocarboxylic acid that is 2-methylpropanoic acid substituted by a carbamoylamino group at position 3. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a 3-ureidoisobutyrate(1-).
IUPAC name: 3-(carbamoylamino)-2-methylpropanoic acid
SMILES: CC(CNC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][Branch2][C][N][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10N2O3/c1-3(4(8)9)2-7-5(6)10/h3H,2H2,1H3,(H,8,9)(H3,6,7,10)
Topological polar surface area: 92.4
XLogP: -1.0
The molecule is a peptide anion arising from deprotonation of all four carboxy groups of 5-methyltetrahydropteroyltri-L-glutamic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-methyltetrahydropteroyltri-L-glutamic acid.
IUPAC name: (2S)-2-[[(4S)-4-[[(4S)-4-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]-4-carboxylatobutanoyl]amino]-4-carboxylatobutanoyl]amino]pentanedioate
SMILES: CN1c2c([O-])nc(=N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)cc1
SELFIES: [C][N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][N][C][C@@H1][Ring1][N][C][N][C][=C][C][=C][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O-1][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C30H39N9O12/c1-39-16(13-33-24-23(39)26(45)38-30(31)37-24)12-32-15-4-2-14(3-5-15)25(44)36-19(29(50)51)7-10-21(41)34-17(27(46)47)6-9-20(40)35-18(28(48)49)8-11-22(42)43/h2-5,16-19,32H,6-13H2,1H3,(H,34,41)(H,35,40)(H,36,44)(H,42,43)(H,46,47)(H,48,49)(H,50,51)(H4,31,33,37,38,45)/p-4/t16-,17-,18-,19-/m0/s1
Topological polar surface area: 343.0
XLogP: 0.6
The molecule is the organosulfate oxoanion formed by proton loss from the sulfate group of 6-O-sulfo-D-glucosamine. It is a conjugate base of a 6-O-sulfo-D-glucosamine.
IUPAC name: [(2R,3S,4R,5R)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl sulfate
SMILES: N[C@H]1C(O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][C][O][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H13NO8S/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H,11,12,13)/p-1/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 171.0
XLogP: -6.1
The molecule is a delta-lactam that is 2-piperidone substituted at position 3 by an amino group. It has a role as a human metabolite. It is a member of piperidones, a primary amino compound and a delta-lactam.
IUPAC name: 3-aminopiperidin-2-one
SMILES: NC1CCCN=C1O
SELFIES: [N][C][C][C][C][N][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C5H10N2O/c6-4-2-1-3-7-5(4)8/h4H,1-3,6H2,(H,7,8)
Topological polar surface area: 55.1
XLogP: -0.8
The molecule is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (11Z)-octadecenoyl and docosanoyl respectively. It derives from a cis-vaccenic acid and a docosanoic acid.
IUPAC name: [(2R)-2-docosanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
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][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][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H94NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h17,19,46H,6-16,18,20-45H2,1-5H3/b19-17-/t46-/m1/s1
Topological polar surface area: 111.0
XLogP: 16.9
The molecule is an eremophilane sesquiterpenoid that is (+)-5-epi-aristolochene bearing additional 1beta- and 3alpha-hydroxy substituents. It has a role as a metabolite. It derives from a (+)-5-epi-aristolochene.
IUPAC name: (1R,3R,4S,4aR,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
SMILES: C=C(C)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][=C][C@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][C][C][Ring1][=C]
InChI: InChI=1S/C15H24O2/c1-9(2)11-5-6-12-14(17)7-13(16)10(3)15(12,4)8-11/h6,10-11,13-14,16-17H,1,5,7-8H2,2-4H3/t10-,11-,13-,14-,15-/m1/s1
Topological polar surface area: 40.5
XLogP: 2.8
The molecule is a steroid lactone that is card-20(22)-enolide substituted by hydroxy groups at positions 3, 5, 11, 14 and 19. It has a role as a metabolite. It is a steroid lactone, a butenolide and a hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.
IUPAC name: 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-3,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
SMILES: C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34CO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1
SELFIES: [C][C@][C][C@@H1][Branch1][C][O][C@H1][C@@H1][Branch2][Ring1][Branch1][C][C][C@][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][N][Ring1][Branch2][C][O][C@@][Ring2][Ring1][Ring1][Branch1][C][O][C][C][C@@H1][Ring2][Ring1][#Branch1][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C23H34O7/c1-20-10-17(26)19-16(3-6-22(28)9-14(25)2-5-21(19,22)12-24)23(20,29)7-4-15(20)13-8-18(27)30-11-13/h8,14-17,19,24-26,28-29H,2-7,9-12H2,1H3/t14-,15+,16+,17+,19+,20+,21-,22-,23-/m0/s1
Topological polar surface area: 127.0
XLogP: 1.0
The molecule is a sulindac-based non-steroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug. It derives from an acetic acid.
IUPAC name: 2-[(3Z)-6-fluoro-2-methyl-3-[(4-propan-2-ylphenyl)methylidene]inden-1-yl]acetic acid
SMILES: CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1
SELFIES: [C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][/C][Ring1][=C][=C][\C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
Topological polar surface area: 37.3
XLogP: 5.4
The molecule is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is a conjugate base of a globostellatic acid C.
IUPAC name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylate
SMILES: COC(/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)[O-])[C@@H]3CC[C@]12C)C(C)(C)O
SELFIES: [C][O][C][Branch2][Branch1][N][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C33H48O7/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37)/p-1/b12-10+,14-13+,20-11+,28-21+/t24-,25+,26?,27-,31+,32+,33-/m1/s1
Topological polar surface area: 113.0
XLogP: 6.6
The molecule is a 3-sn-phosphatidyl-L-serine compound with a palmitoyl group at the 1-position and an oleoyl group at the 2-position. It derives from a glycerol.
IUPAC name: (2S)-2-amino-3-[[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=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][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C40H76NO10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(43)51-36(34-49-52(46,47)50-35-37(41)40(44)45)33-48-38(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,36-37H,3-16,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b18-17-/t36-,37+/m1/s1
Topological polar surface area: 172.0
XLogP: 10.0
The molecule is a D-galactosamine 1-phosphate in which the anomeric centre has alpha configuration. It is a tautomer of an alpha-D-galactosamine 1-phosphate zwitterion.
IUPAC name: [(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-5(10)4(9)2(1-8)14-6(3)15-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 163.0
XLogP: -6.2
The molecule is a disaccharide phosphate consisting of 2-O-(N-acetyl-beta-D-glucosaminyl)ribitol phosphorylated at O-1 of the ribitol residue; a ligand epitope of Staphylococcus aureus. It has a role as an epitope. It derives from a 4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol.
IUPAC name: [(2R,3S,4S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5-trihydroxypentyl] dihydrogen phosphate
SMILES: CC(O)=N[C@H]1[C@H](O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][=Branch2][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C13H26NO13P/c1-5(17)14-9-12(21)11(20)7(3-16)26-13(9)27-8(4-25-28(22,23)24)10(19)6(18)2-15/h6-13,15-16,18-21H,2-4H2,1H3,(H,14,17)(H2,22,23,24)/t6-,7+,8+,9+,10-,11+,12+,13-/m0/s1
Topological polar surface area: 236.0
XLogP: -5.7
The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dien-1-yl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.
IUPAC name: (4R,5R)-4-hydroxy-5-[(2S,11E,13E)-2-hydroxy-2-methyl-14-phenyltetradeca-11,13-dienyl]-5-methyloxolan-2-one
SMILES: C[C@](O)(CCCCCCCC/C=C/C=C/c1ccccc1)C[C@@]1(C)OC(=O)C[C@H]1O
SELFIES: [C][C@][Branch1][C][O][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][/C][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C26H38O4/c1-25(29,21-26(2)23(27)20-24(28)30-26)19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22/h7,9,11-14,16-18,23,27,29H,3-6,8,10,15,19-21H2,1-2H3/b9-7+,16-12+/t23-,25+,26-/m1/s1
Topological polar surface area: 66.8
XLogP: 6.0
The molecule is a sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava, and has been shown to exhibit neuroprotective activity. It has a role as a neuroprotective agent and a coral metabolite. It is a cyclic ether, an organic heterotricyclic compound, a cyclic ketone, a secondary alcohol and a sesquiterpenoid.
IUPAC name: (1S,5S,6S,7S,8S,9S)-9-hydroxy-5,6,8-trimethyl-10-oxatricyclo[5.3.3.01,6]tridec-2-en-13-one
SMILES: C[C@@H]1[C@@H](O)O[C@@]23C=CC[C@H](C)[C@@]2(C)[C@H]1C(=O)CC3
SELFIES: [C][C@@H1][C@@H1][Branch1][C][O][O][C@@][C][=C][C][C@H1][Branch1][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][=Branch1][C][=O][C][C][Ring1][=N]
InChI: InChI=1S/C15H22O3/c1-9-5-4-7-15-8-6-11(16)12(14(9,15)3)10(2)13(17)18-15/h4,7,9-10,12-13,17H,5-6,8H2,1-3H3/t9-,10-,12+,13-,14-,15+/m0/s1
Topological polar surface area: 46.5
XLogP: 2.0
The molecule is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a dihydropyridine, a methyl ester, a C-nitro compound and a member of (trifluoromethyl)benzenes.
IUPAC name: methyl 2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
SMILES: COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3
Topological polar surface area: 84.2
XLogP: 3.4