introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the 3-dehydro derivative of L-threonic acid. It is a ketoaldonic acid, a dihydroxy monocarboxylic acid and a 3-oxo monocarboxylic acid. It derives from a L-threonic acid. It is a conjugate acid of a (R)-2,4-dihydroxy-3-oxobutanoate. It is an enantiomer of a (S)-2,4-dihydroxy-3-oxobutanoic acid.
IUPAC name: (2R)-2,4-dihydroxy-3-oxobutanoic acid
SMILES: O=C(O)[C@H](O)C(=O)CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][C][O]
InChI: InChI=1S/C4H6O5/c5-1-2(6)3(7)4(8)9/h3,5,7H,1H2,(H,8,9)/t3-/m1/s1
Topological polar surface area: 94.8
XLogP: -1.6
The molecule is a phthalate ester obtained by the formal condensation of both the carboxy groups of phthalic acid with two molecules of 2-butoxyethanol. It has a role as a xenobiotic. It is a diester and a phthalate ester. It derives from a 2-butoxyethanol.
IUPAC name: bis(2-butoxyethyl) benzene-1,2-dicarboxylate
SMILES: CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC
SELFIES: [C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][C][C]
InChI: InChI=1S/C20H30O6/c1-3-5-11-23-13-15-25-19(21)17-9-7-8-10-18(17)20(22)26-16-14-24-12-6-4-2/h7-10H,3-6,11-16H2,1-2H3
Topological polar surface area: 71.1
XLogP: 4.4
The molecule is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of 4,4'-disulfanyldibutanoic acid. It is a conjugate base of a 4,4'-disulfanyldibutanoic acid.
IUPAC name: 4-(3-carboxylatopropyldisulfanyl)butanoate
SMILES: O=C([O-])CCCSSCCCC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][S][S][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)/p-2
Topological polar surface area: 131.0
XLogP: 1.9
The molecule is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 2. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 2-methyloctadecanoate.
IUPAC name: 2-methyloctadecanoic acid
SMILES: CCCCCCCCCCCCCCCCC(C)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
Topological polar surface area: 37.3
XLogP: 8.8
The molecule is a dicarboxylic acid anion obtained by deprotonation of the carboxy and phosphino groups of phosphinomethylisomalic acid; major species at pH 7.3. It is a conjugate base of a phosphinomethylisomalic acid.
IUPAC name: 2-hydroxy-3-(phosphomethyl)butanedioate
SMILES: O=C([O-])C(O)C(CP(=O)=O)C(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][#Branch1][C][P][=Branch1][C][=O][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H7O7P/c6-3(5(9)10)2(4(7)8)1-13(11)12/h2-3,6H,1H2,(H,7,8)(H,9,10)/p-2
Topological polar surface area: 141.0
XLogP: -1.6
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of oleoyl ethanolamide. It is a fatty acid ester, a fatty amide and a N,O-diacylethanolamine. It derives from an ethanolamine and an oleic acid.
IUPAC name: 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCN=C(O)CCCCCCC/C=C\CCCCCCCC
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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,40)/b19-17-,20-18-
Topological polar surface area: 55.4
XLogP: 14.4
The molecule is a dibenzooxepine diterpenoid that is hexahydrodibenzo[b,e]oxepine-2-carboxylic acid with an isolated double bond between positions 6a and 7 and is substituted by a bromo, 2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl and a methyl group at positions 9, 10 and 10 respectively (the 9S,10S,10aR stereoisomer). It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a dibenzooxepine, a diterpenoid, an organobromine compound and a tertiary alcohol.
IUPAC name: (9S,10S,10aR)-9-bromo-10-[2-[(1S,3S,6S)-3-bromo-6-hydroxy-2,2,6-trimethylcyclohexyl]ethyl]-10-methyl-8,9,10a,11-tetrahydro-6H-benzo[c][1]benzoxepine-2-carboxylic acid
SMILES: CC1(C)[C@@H](Br)CC[C@](C)(O)[C@H]1CC[C@@]1(C)[C@@H]2Cc3cc(C(=O)O)ccc3OCC2=CC[C@@H]1Br
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][Br][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][#Branch2][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][C][Ring1][=C][=C][C][C@@H1][Ring2][Ring1][Ring1][Br]
InChI: InChI=1S/C27H36Br2O4/c1-25(2)21(27(4,32)12-10-22(25)28)9-11-26(3)19-14-18-13-16(24(30)31)5-7-20(18)33-15-17(19)6-8-23(26)29/h5-7,13,19,21-23,32H,8-12,14-15H2,1-4H3,(H,30,31)/t19-,21+,22+,23+,26+,27+/m1/s1
Topological polar surface area: 66.8
XLogP: 6.3
The molecule is a quercetin sulfate with a sulfo group at position 3. It is a tetrahydroxyflavone and a quercetin sulfate. It is a conjugate acid of a quercetin 3-sulfate(2-).
IUPAC name: [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] hydrogen sulfate
SMILES: O=c1c(OS(=O)(=O)O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][=Branch2][Ring1][Branch2]
InChI: InChI=1S/C15H10O10S/c16-7-4-10(19)12-11(5-7)24-14(6-1-2-8(17)9(18)3-6)15(13(12)20)25-26(21,22)23/h1-5,16-19H,(H,21,22,23)
Topological polar surface area: 179.0
XLogP: 1.6
The molecule is a monounsaturated fatty aldehyde that is (2E)-hept-2-ene which is carrying an oxo group at position 1. Found in the peel of Malaysian pink and white pomelo peel and in the scent gland secretion of the rice stink bug Oebalus pugnax. It has a role as a plant metabolite and a uremic toxin. It is an enal, a monounsaturated fatty aldehyde and a medium-chain fatty aldehyde.
IUPAC name: (E)-hept-2-enal
SMILES: CCCC/C=C/C=O
SELFIES: [C][C][C][C][/C][=C][/C][=O]
InChI: InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
Topological polar surface area: 17.1
XLogP: 2.1
The molecule is a dihydroxy monocarboxylic acid that is 21-hydroxyhenicosanoic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 21-hydroxyhenicosanoic acid.
IUPAC name: (3R)-3,21-dihydroxyhenicosanoic acid
SMILES: O=C(O)C[C@H](O)CCCCCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C21H42O4/c22-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20(23)19-21(24)25/h20,22-23H,1-19H2,(H,24,25)/t20-/m1/s1
Topological polar surface area: 77.8
XLogP: 6.9
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It derives from a (2S)-flavanone.
IUPAC name: (2R,3R)-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)[C@@H](O)C2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][O][C][Ring1][=N][=O]
InChI: InChI=1S/C20H20O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,18-19,21-22,24H,9H2,1-2H3/t18-,19+/m0/s1
Topological polar surface area: 87.0
XLogP: 4.1
The molecule is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as docosanoyl. It is a conjugate base of a N-docosanoylsphingosine-1-phosphate.
IUPAC name: [(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])O)N=C([O-])CCCCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][N][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H80NO6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(43)41-38(37-47-48(44,45)46)39(42)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,38-39,42H,3-32,34,36-37H2,1-2H3,(H,41,43)(H2,44,45,46)/p-2/b35-33+/t38-,39+/m0/s1
Topological polar surface area: 122.0
XLogP: 14.9
The molecule is a glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has a role as a metabolite. It is a glycal derivative and a member of acetamides.
IUPAC name: N-[(2R,3S,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-5-yl]acetamide
SMILES: CC(O)=NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C8H13NO5/c1-4(11)9-5-3-14-6(2-10)8(13)7(5)12/h3,6-8,10,12-13H,2H2,1H3,(H,9,11)/t6-,7-,8-/m1/s1
Topological polar surface area: 99.0
XLogP: -2.1
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of naproxen with the hydroxy group of 4-(nitrooxy)butanol. A cyclooxygenase-inhibiting nitric oxide donator that is metabolised to naproxen and a nitric oxide donating moiety, effective in treatment of osteoarthritis. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, a prodrug, a nitric oxide donor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a nitrate ester, a carboxylic ester and a methoxynaphthalene. It derives from a naproxen and a butane-1,4-diol.
IUPAC name: 4-nitrooxybutyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILES: COc1ccc2cc([C@H](C)C(=O)OCCCCO[N+](=O)[O-])ccc2c1
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][O][N+1][=Branch1][C][=O][O-1][C][=C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H21NO6/c1-13(18(20)24-9-3-4-10-25-19(21)22)14-5-6-16-12-17(23-2)8-7-15(16)11-14/h5-8,11-13H,3-4,9-10H2,1-2H3/t13-/m0/s1
Topological polar surface area: 90.6
XLogP: 4.1
The molecule is a member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has a role as an antioxidant and a plant metabolite. It is a member of dihydroflavonols, a polyphenol, an aromatic ketone and a secondary alpha-hydroxy ketone.
IUPAC name: (2R,3R)-2-[3-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
SMILES: CC1=C[C@@H](c2c(O)ccc([C@H]3Oc4cc(O)ccc4C(=O)[C@@H]3O)c2O)[C@H](C(=O)c2ccc(O)cc2O)[C@@H](c2ccc(O)cc2O)C1
SELFIES: [C][C][=C][C@@H1][Branch2][Ring2][=Branch1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][=Branch1][C@H1][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][N][O][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@H1][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Ring2][Ring2][=N]
InChI: InChI=1S/C35H30O11/c1-15-10-23(19-5-2-16(36)12-26(19)40)29(31(42)20-6-3-17(37)13-27(20)41)24(11-15)30-25(39)9-8-22(32(30)43)35-34(45)33(44)21-7-4-18(38)14-28(21)46-35/h2-9,11-14,23-24,29,34-41,43,45H,10H2,1H3/t23-,24-,29-,34+,35-/m1/s1
Topological polar surface area: 205.0
XLogP: 4.3
The molecule is a carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has a role as a metabolite and an antibacterial agent. It is an organochlorine compound, a gamma-lactone, an amide, a carbohydrate-containing antibiotic, a macrocycle, a monocarboxylic acid, an oxaspiro compound, an enol, a trideoxyhexose derivative and a member of pyrroles.
IUPAC name: (1S,3S,6S,7E,10E,13R,16S,17S,18S,21R,22R,23Z)-17-[(2R,4S,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,8,18-trimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,10,14,23-pentaene-4-carboxylic acid
SMILES: CC[C@H]1C[C@]23OC(=O)/C(=C(\O)[C@@]4(CC)[C@@H]5CC[C@H](C)[C@H](O[C@H]6C[C@H](O)[C@H](NC(=O)c7[nH]c(Cl)cc7Cl)[C@@H](C)O6)[C@H]5C=C[C@H]4C/C=C/C/C(C)=C/[C@@]2(C)C=C1C(=O)O)C3=O
SELFIES: [C][C][C@H1][C][C@][O][C][=Branch1][C][=O][/C][=Branch2][#Branch1][O][=C][Branch1][C][\O][C@@][Branch1][Ring1][C][C][C@@H1][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][Cl][C@@H1][Branch1][C][C][O][Ring2][Ring1][C][C@H1][Ring2][Ring1][#Branch2][C][=C][C@H1][Ring2][Ring1][S][C][/C][=C][/C][/C][Branch1][C][C][=C][/C@@][Ring2][Ring2][#C][Branch1][C][C][C][=C][Ring2][Branch1][Ring2][C][=Branch1][C][=O][O][C][Ring2][Branch1][=Branch1][=O]
InChI: InChI=1S/C45H56Cl2N2O10/c1-7-25-20-45-39(52)34(42(56)59-45)38(51)44(8-2)26(12-10-9-11-22(3)19-43(45,6)21-28(25)41(54)55)14-15-27-29(44)16-13-23(4)37(27)58-33-18-31(50)35(24(5)57-33)49-40(53)36-30(46)17-32(47)48-36/h9-10,14-15,17,19,21,23-27,29,31,33,35,37,48,50-51H,7-8,11-13,16,18,20H2,1-6H3,(H,49,53)(H,54,55)/b10-9+,22-19+,38-34-/t23-,24+,25-,26+,27-,29+,31-,33-,35+,37-,43-,44+,45+/m0/s1
Topological polar surface area: 185.0
XLogP: 8.5
The molecule is an icosatetraenoic acid in which the four double bonds are located at positions 5, 8, 10 and 12 (the 5Z,8Z,10E,12E-isomer).
IUPAC name: (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid
SMILES: CCCCCCC/C=C/C=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]
InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h8-13,15-16H,2-7,14,17-19H2,1H3,(H,21,22)/b9-8+,11-10+,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 6.8
The molecule is a monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2. It is a monoalkylglycerol, an endocannabinoid and a 2-alkylglycerol.
IUPAC name: 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 49.7
XLogP: 5.7
The molecule is a guaiacyl lignin that is scopoletin in which the phenolic hydrogen is replaced by a guaiacylglycerol group. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a member of coumarins, a primary alcohol and a secondary alcohol. It derives from a scopoletin and a guaiacylglycerol.
IUPAC name: 7-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-6-methoxychromen-2-one
SMILES: COc1cc(C(O)C(CO)Oc2cc3oc(=O)ccc3cc2OC)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C][Branch1][C][O][C][Branch1][Ring1][C][O][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=Ring1][#Branch1][C][=C][Ring1][O][O][C][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H20O8/c1-25-15-8-12(3-5-13(15)22)20(24)18(10-21)27-17-9-14-11(7-16(17)26-2)4-6-19(23)28-14/h3-9,18,20-22,24H,10H2,1-2H3
Topological polar surface area: 115.0
XLogP: 1.7
The molecule is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate It is a conjugate base of a 1-arachidonoyl-2-oleoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC
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][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17-19,21-23,27,29,39H,3-10,12,14-16,20,24-26,28,30-38H2,1-2H3,(H2,44,45,46)/p-2/b13-11-,19-17-,21-18-,23-22-,29-27-/t39-/m1/s1
Topological polar surface area: 125.0
XLogP: 12.1
The molecule is an aminoglycoside sulfate salt and an erythromycin derivative. It has a role as an enzyme inhibitor. It contains an erythromycin A 2'-propanoate.
IUPAC name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] propanoate;dodecyl hydrogen sulfate
SMILES: CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C.CCCCCCCCCCCCOS(=O)(=O)O
SELFIES: [C][C][C][=Branch1][C][=O][O][C@H1][C@H1][Branch2][=Branch1][#C][O][C@@H1][C@@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][O][C@H1][C][C@@][Branch1][C][C][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][Ring1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@@][Ring2][Ring2][Branch1][Branch1][C][C][O][O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][#C][N][Branch1][C][C][C].[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C40H71NO14.C12H26O4S/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3;2-12H2,1H3,(H,13,14,15)/t20-,21-,22+,23+,24-,25+,26+,27-,29+,31+,32-,33-,34+,35-,37+,38-,39-,40-;/m1./s1
Topological polar surface area: 272.0
The molecule is a methyl-branched fatty acid that is octadecanoic (stearic) acid bearing a methyl substituent at position 12. It is a methyl-branched fatty acid, a long-chain fatty acid and a branched-chain saturated fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 12-methyloctadecanoate.
IUPAC name: 12-methyloctadecanoic acid
SMILES: CCCCCCC(C)CCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H38O2/c1-3-4-5-12-15-18(2)16-13-10-8-6-7-9-11-14-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
Topological polar surface area: 37.3
XLogP: 7.7
The molecule is a mevalonate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-mevalonic acid. It is an enantiomer of a (S)-mevalonate.
IUPAC name: (3R)-3,5-dihydroxy-3-methylpentanoate
SMILES: C[C@@](O)(CCO)CC(=O)[O-]
SELFIES: [C][C@@][Branch1][C][O][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/p-1/t6-/m1/s1
Topological polar surface area: 80.6
XLogP: -0.4
The molecule is a quercetin O-glycoside that consists of quercetin attached to a alpha-L-rhamnopyranosyl moiety at position 4' and a beta-D-allopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from Acacia pennata, it exhibits inhibitory activity against cyclooxygenase 1 and 2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is an alpha-L-rhamnoside and a quercetin O-glycoside. It derives from a beta-D-allose.
IUPAC name: 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](Oc2ccc(-c3oc4cc(O)cc(O)c4c(=O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][#Branch2][O][C][=C][C][=C][Branch2][Ring2][N][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=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][C][=C][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)41-13-3-2-9(4-11(13)30)24-25(19(34)16-12(31)5-10(29)6-14(16)40-24)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21+,22+,23+,26-,27-/m0/s1
Topological polar surface area: 266.0
XLogP: -0.9
The molecule is a dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a carboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.
IUPAC name: 6-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexanoate
SMILES: C[N+](C)(C)CCOP(=O)([O-])OCCCCCC(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)/p-1
Topological polar surface area: 98.7
XLogP: 0.2