introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion that is the conjugate base of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycine.
IUPAC name: 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]acetate
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC([O-])=NCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch1][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O-1][=N][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/p-1/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1
Topological polar surface area: 98.7
XLogP: 5.2
The molecule is a member of the class of 4'-methoxyisoflavones that is formononetin with a hydroxy group at the 2'position. It has a role as an anti-inflammatory agent. It is a member of 7-hydroxyisoflavones and a member of 4'-methoxyisoflavones. It derives from a formononetin. It is a conjugate acid of a 2'-hydroxyformononetin(1-).
IUPAC name: 7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)chromen-4-one
SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][C][Branch1][C][O][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C16H12O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-8,17-18H,1H3
Topological polar surface area: 76.0
XLogP: 2.4
The molecule is a galactoglycerolipid that consists of 3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol in which the glycerol portion is alkylated at position 1 by a pentyl group.
IUPAC name: [(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R)-2-hydroxy-3-pentoxypropoxy]oxan-4-yl] hydrogen sulfate
SMILES: CCCCCOC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O
SELFIES: [C][C][C][C][C][O][C][C@@H1][Branch1][C][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C14H28O11S/c1-2-3-4-5-22-7-9(16)8-23-14-12(18)13(25-26(19,20)21)11(17)10(6-15)24-14/h9-18H,2-8H2,1H3,(H,19,20,21)/t9-,10-,11+,12-,13+,14-/m1/s1
Topological polar surface area: 181.0
XLogP: -1.4
The molecule is an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-[alpha-L-Fucp-(1->4)]-D-GlcNAc where the glucosamine at the reducing end has beta-configuration at its anomeric centre. It has a role as an epitope.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][#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][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C26H45NO19/c1-6-12(31)15(34)18(37)24(40-6)44-20-10(5-29)42-23(39)11(27-8(3)30)21(20)45-26-22(17(36)14(33)9(4-28)43-26)46-25-19(38)16(35)13(32)7(2)41-25/h6-7,9-26,28-29,31-39H,4-5H2,1-3H3,(H,27,30)/t6-,7-,9+,10+,11+,12+,13+,14-,15+,16+,17-,18-,19-,20+,21+,22+,23+,24-,25-,26-/m0/s1
Topological polar surface area: 316.0
XLogP: -6.9
The molecule is a phenylpropanoid that is benzene substituted by methoxy groups at positions 1, 2 and 4 and a propen-1-yl group at position 5. It has been isolated from Acorus. It has a role as a plant metabolite. It is a phenylpropanoid and a member of methoxybenzenes.
IUPAC name: 1,2,4-trimethoxy-5-[(Z)-prop-1-enyl]benzene
SMILES: C/C=C\c1cc(OC)c(OC)cc1OC
SELFIES: [C][/C][=C][\C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][O][C]
InChI: InChI=1S/C12H16O3/c1-5-6-9-7-11(14-3)12(15-4)8-10(9)13-2/h5-8H,1-4H3/b6-5-
Topological polar surface area: 27.7
XLogP: 3.0
The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinopyranose. It is a conjugate base of an UDP-beta-L-arabinopyranose.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl] phosphate
SMILES: O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O-1][C][=C][N][Ring1][#Branch1][C@@H1][O][C@H1][Branch2][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H22N2O16P2/c17-5-3-28-13(11(22)8(5)19)31-34(26,27)32-33(24,25)29-4-6-9(20)10(21)12(30-6)16-2-1-7(18)15-14(16)23/h1-2,5-6,8-13,17,19-22H,3-4H2,(H,24,25)(H,26,27)(H,15,18,23)/p-2/t5-,6+,8-,9+,10+,11+,12+,13+/m0/s1
Topological polar surface area: 277.0
XLogP: -6.7
The molecule is a hydroxycalciol that is calcitriol with an acetoxy group at C-18. It has a role as a metabolite. It is a triol, a member of D3 vitamins and a hydroxycalciol. It derives from a calcitriol.
IUPAC name: [(3R,3aS,7E,7aS)-7-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-3-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,3,4,5,6,7a-hexahydro-1H-inden-3a-yl]methyl acetate
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(COC(C)=O)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][N][=C][\C][=C][/C][C][C][C@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C29H46O5/c1-19(8-6-14-28(4,5)33)25-12-13-26-22(9-7-15-29(25,26)18-34-21(3)30)10-11-23-16-24(31)17-27(32)20(23)2/h10-11,19,24-27,31-33H,2,6-9,12-18H2,1,3-5H3/b22-10+,23-11-/t19-,24-,25-,26+,27+,29+/m1/s1
Topological polar surface area: 87.0
XLogP: 4.2
The molecule is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a secondary alcohol. It derives from a gamma-butyrolactone.
IUPAC name: (3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
SMILES: COc1cc([C@@H](O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C]
InChI: InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1
Topological polar surface area: 92.7
XLogP: 3.2
The molecule is an O-acyl-L-carnitine in which the acyl group is specified as hexadecanedioyl. It is an O-(15-carboxypentadecanoyl)carnitine and an O-acyl-L-carnitine. It is a conjugate acid of an O-hexadecanedioyl-L-carnitine(1-).
IUPAC name: (3R)-3-(15-carboxypentadecanoyloxy)-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H43NO6/c1-24(2,3)19-20(18-22(27)28)30-23(29)17-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)26/h20H,4-19H2,1-3H3,(H-,25,26,27,28)/t20-/m1/s1
Topological polar surface area: 104.0
XLogP: 5.9
The molecule is a long-chain fatty acid anion that is the conjugate base of myristic acid; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 14:0, a 2-saturated fatty acid anion, an omega-methyl fatty acid anion and a 2,3-saturated fatty acid(1-). It is a conjugate base of a tetradecanoic acid.
IUPAC name: tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/p-1
Topological polar surface area: 40.1
XLogP: 5.9
The molecule is a tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of an aconitate(3-).
IUPAC name: prop-1-ene-1,2,3-tricarboxylic acid
SMILES: O=C(O)C=C(CC(=O)O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)
Topological polar surface area: 112.0
XLogP: -1.0
The molecule is a carbamate ester that consists of 3,4,5-trimethylphenol carrying an O-(N-methylcarbamoyl) group. One of two constituents of trimethacarb. It has a role as an agrochemical and an insecticide. It derives from a 3,4,5-trimethylphenol.
IUPAC name: (3,4,5-trimethylphenyl) N-methylcarbamate
SMILES: CN=C(O)Oc1cc(C)c(C)c(C)c1
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C11H15NO2/c1-7-5-10(14-11(13)12-4)6-8(2)9(7)3/h5-6H,1-4H3,(H,12,13)
Topological polar surface area: 38.3
XLogP: 2.7
The molecule is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with octanoic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid, a polyacyl alpha,alpha-trehalose derivative and an octanoate ester. It derives from an alpha,alpha-trehalose.
IUPAC name: [(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octanoyloxyoxan-4-yl] (E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoate
SMILES: CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring1][=N][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][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][C][C][C][C][C][C]
InChI: InChI=1S/C48H88O16S/c1-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-33(3)28-34(4)29-35(5)30-36(6)46(55)62-43-41(53)38(32-50)60-48(45(43)61-39(51)27-25-22-12-10-8-2)63-47-44(64-65(56,57)58)42(54)40(52)37(31-49)59-47/h30,33-35,37-38,40-45,47-50,52-54H,7-29,31-32H2,1-6H3,(H,56,57,58)/b36-30+/t33-,34-,35-,37+,38+,40+,41+,42-,43-,44+,45+,47+,48+/m0/s1
Topological polar surface area: 253.0
XLogP: 12.3
The molecule is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an oligosaccharide, an amino trisaccharide and a member of acetamides. It derives from a beta-D-GlcpNAc-(1->3)-D-Galp.
IUPAC name: N-[(2S,3R,4R,5S,6R)-2-[(3R,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][=N][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C][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][N][=C][Branch1][C][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)39-18-15(32)10(5-27)36-20(35)19(18)40-22-12(24-7(2)29)17(34)14(31)9(4-26)38-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13-,14-,15+,16-,17-,18+,19-,20?,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -5.8
The molecule is a hexosamine phosphate having the phospho group at the 1-position. It is a conjugate acid of a N-acetyl-D-hexosamine 1-phosphate(2-).
IUPAC name: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
SMILES: CC(O)=NC1C(OP(=O)(O)O)OC(CO)C(O)C1O
SELFIES: [C][C][Branch1][C][O][=N][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][=C][O]
InChI: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)
Topological polar surface area: 166.0
XLogP: -3.7
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid with the hydroxy group of butan-1-ol. It is a carboxylic ester, an organofluorine compound, a member of pyridines and an aromatic ether. It derives from a 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid and a butan-1-ol.
IUPAC name: butyl 2-[4-[5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
SELFIES: [C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P]
InChI: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
Topological polar surface area: 57.6
XLogP: 4.5
The molecule is a member of phytosterols, an ergostanoid, a 9xi-episterol and a Delta(7)-sterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a hydride of a 5alpha-ergostane.
IUPAC name: (3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][=C][Branch2][Ring2][Branch2][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C][=C][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][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 20.2
XLogP: 8.4
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is replaced by an indol-3-yl group. It is an alpha,beta-unsaturated monocarboxylic acid and a member of indoles. It derives from an acrylic acid. It is a conjugate acid of an (E)-3-(indol-3-yl)acrylate(1-).
IUPAC name: (E)-3-(1H-indol-3-yl)prop-2-enoic acid
SMILES: O=C(O)/C=C/c1c[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+
Topological polar surface area: 53.1
XLogP: 2.2
The molecule is the O-phospho derivative of N-methylethanolamine. It derives from a N-methylethanolamine. It is a conjugate acid of a N-methylethanolaminium phosphate(1-).
IUPAC name: 2-(methylamino)ethyl dihydrogen phosphate
SMILES: CNCCOP(=O)(O)O
SELFIES: [C][N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
Topological polar surface area: 78.8
XLogP: -4.3
The molecule is the maleic acid salt of carbinoxamine. An ethanolamine-type antihistamine, used for treating hay fever, as well as mild cases of Parkinson's disease. It has a role as a H1-receptor antagonist, an anti-allergic agent, a muscarinic antagonist and an antiparkinson drug. It contains a carbinoxamine.
IUPAC name: (Z)-but-2-enedioic acid;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILES: CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1].[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H19ClN2O.C4H4O4/c1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-10,16H,11-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Topological polar surface area: 100.0
The molecule is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).
IUPAC name: (2S,3S,4S,5R,6S)-6-[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
SELFIES: [C][=C][C][C][C@H1][Branch1][C][O][C][/C][Ring1][#Branch1][=C][/C][=C][\C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring2][=Branch1][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][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][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][O]
InChI: InChI=1S/C33H52O8/c1-19-10-13-23(34)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)41-31-28(37)26(35)27(36)29(40-31)30(38)39/h11-12,20,23-29,31,34-37H,1,6-10,13-18H2,2-5H3,(H,38,39)/b21-11+,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31+,33-/m1/s1
Topological polar surface area: 137.0
XLogP: 4.8
The molecule is a deoxycortisol that is 17xi-pregn-4-ene-3,20-dione substituted by a beta-hydroxy group at position 11 and an alpha-hydroxy group at position 17. It is a marker of virilizing adrenal hyperplasia caused by 21-hydroxylase deficiency. It has a role as a human blood serum metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, a tertiary alpha-hydroxy ketone and a deoxycortisol.
IUPAC name: (8S,9S,10R,11S,13S,14S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C@@H1][Branch1][C][O][C][C@@][Ring1][P][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 74.6
XLogP: 1.7
The molecule is an (omega-1)-hydroxy fatty acid that is (15R)-15-hydroxypalmitic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (15R)-15-hydroxypalmitic acid.
IUPAC name: (3R,15R)-3,15-dihydroxyhexadecanoic acid
SMILES: C[C@@H](O)CCCCCCCCCCC[C@@H](O)CC(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H32O4/c1-14(17)11-9-7-5-3-2-4-6-8-10-12-15(18)13-16(19)20/h14-15,17-18H,2-13H2,1H3,(H,19,20)/t14-,15-/m1/s1
Topological polar surface area: 77.8
XLogP: 4.1
The molecule is an eighteen-membered homodetic cyclic peptide which is isolated from Oscillatoria sp. and exhibits antimalarial activity against the W2 chloroquine-resistant strain of the malarial parasite, Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is a homodetic cyclic peptide, a member of 1,3-oxazoles, a member of 1,3-thiazoles and a macrocycle.
IUPAC name: (4R,11R,18R)-11-[(1R)-1-hydroxyethyl]-4,7-dimethyl-18-propan-2-yl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES: Cc1oc2nc1C(O)=N[C@H]([C@@H](C)O)c1nc(cs1)C(O)=N[C@H](C(C)C)c1nc(cs1)C(O)=N[C@@H]2C
SELFIES: [C][C][O][C][=N][C][=Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=N][C][=Branch1][Branch1][=C][S][Ring1][Branch1][C][Branch1][C][O][=N][C@@H1][Ring2][Ring1][#C][C]
InChI: InChI=1S/C22H26N6O5S2/c1-8(2)14-21-24-12(6-34-21)17(30)23-9(3)20-28-16(11(5)33-20)19(32)27-15(10(4)29)22-25-13(7-35-22)18(31)26-14/h6-10,14-15,29H,1-5H3,(H,23,30)(H,26,31)(H,27,32)/t9-,10-,14-,15-/m1/s1
Topological polar surface area: 216.0
XLogP: 1.8
The molecule is the conjugate base of (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid; major species at pH 7.3. It is a conjugate base of a (5Z,7E,9E,14Z,17Z)-icosapentaenoic acid.
IUPAC name: (5Z,7E,9E,14Z,17Z)-icosa-5,7,9,14,17-pentaenoate
SMILES: CC/C=C\C/C=C\CCC/C=C/C=C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][C][/C][=C][/C][=C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/p-1/b4-3-,7-6-,12-11+,14-13+,16-15-
Topological polar surface area: 40.1
XLogP: 6.5
The molecule is a carbopolycyclic compound that is 3,4-dihydrotetraphene-1,7,12(2H)-trione substituted by hydroxy groups at positions 6 and 8 and an ethyl group at position 3 (the S stereoisomer). It is isolated from the culture broth of Nocardia brasiliensis and exhibits antibacterial activity against Gram-positive bacteria. It is also active against the multiple drug-resistant P388/ADR tumour cells. It has a role as a metabolite, an antibacterial agent, an antimicrobial agent and an antineoplastic agent. It is a carbopolycyclic compound, a member of phenols, an aromatic ether and a member of p-quinones.
IUPAC name: (3S)-3-ethyl-6-hydroxy-8-methoxy-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
SMILES: CC[C@@H]1CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(OC)c2C3=O)C1
SELFIES: [C][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=N][=O][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C21H18O5/c1-3-10-7-11-9-14(23)18-19(16(11)13(22)8-10)20(24)12-5-4-6-15(26-2)17(12)21(18)25/h4-6,9-10,23H,3,7-8H2,1-2H3/t10-/m0/s1
Topological polar surface area: 80.7
XLogP: 4.1