introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate.
IUPAC name: (8E,10Z,13Z,15E,19Z)-7,17-dihydroperoxydocosa-8,10,13,15,19-pentaenoic acid
SMILES: CC/C=C\CC(/C=C/C=C\C/C=C\C=C\C(CCCCCC(=O)O)OO)OO
SELFIES: [C][C][/C][=C][\C][C][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][/C][=C][\C][=C][\C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][O][O]
InChI: InChI=1S/C22H34O6/c1-2-3-10-15-20(27-25)16-11-7-5-4-6-8-12-17-21(28-26)18-13-9-14-19-22(23)24/h3,5-8,10-12,16-17,20-21,25-26H,2,4,9,13-15,18-19H2,1H3,(H,23,24)/b7-5-,8-6-,10-3-,16-11+,17-12+
Topological polar surface area: 96.2
XLogP: 4.4
The molecule is the conjugate base of pelargonidin 3-O-rutinoside; major species at pH 7.3. It is a conjugate base of a pelargonidin 3-O-rutinoside.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-7-one
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(=O)cc-4oc3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C][C@H1][O][C@@H1][Branch2][Ring1][P][O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=Ring1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H30O14/c1-10-19(31)21(33)23(35)26(38-10)37-9-18-20(32)22(34)24(36)27(41-18)40-17-8-14-15(30)6-13(29)7-16(14)39-25(17)11-2-4-12(28)5-3-11/h2-8,10,18-24,26-28,30-36H,9H2,1H3/t10-,18+,19-,20+,21+,22-,23+,24+,26+,27+/m0/s1
Topological polar surface area: 225.0
XLogP: -2.5
The molecule is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion.
IUPAC name: 2-aminoethanesulfonic acid
SMILES: NCCS(=O)(=O)O
SELFIES: [N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
Topological polar surface area: 88.8
XLogP: -4.1
The molecule is the D-enantiomer of cystine. It has a role as an EC 1.2.1.12 (aspartate-semialdehyde dehydrogenase) inhibitor. It is an enantiomer of a L-cystine. It is a tautomer of a D-cystine zwitterion.
IUPAC name: (2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid
SMILES: N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch1][=C][C][S][S][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Topological polar surface area: 177.0
XLogP: -6.3
The molecule is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as an algal metabolite and a bacterial xenobiotic metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It derives from a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.
IUPAC name: 3-bromo-4-hydroxybenzoic acid
SMILES: O=C(O)c1ccc(O)c(Br)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2]
InChI: InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
Topological polar surface area: 57.5
XLogP: 2.1
The molecule is a C-glycosyl compound that is isovitexin with the hydroxy group at position 7 replaced with a glucopyranosyl entity which in turn is substituted at position 6 by a feruloyl moiety. It has a role as a metabolite. It is a dihydroxyflavone, a C-glycosyl compound and a cinnamate ester. It derives from an isovitexin and a ferulic acid.
IUPAC name: [(3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OCC2OC(Oc3cc4oc(-c5ccc(O)cc5)cc(=O)c4c(O)c3[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][C][/C][=C][/C][=Branch1][C][=O][O][C][C][O][C][Branch2][Branch1][#Branch1][O][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=Branch1][C][=O][C][=Ring1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][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][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O][=C][C][=C][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C37H38O18/c1-50-21-10-15(2-8-18(21)40)3-9-26(42)51-14-25-30(44)33(47)35(49)37(55-25)54-23-12-22-27(19(41)11-20(52-22)16-4-6-17(39)7-5-16)31(45)28(23)36-34(48)32(46)29(43)24(13-38)53-36/h2-12,24-25,29-30,32-40,43-49H,13-14H2,1H3/b9-3+/t24-,25?,29-,30-,32+,33+,34-,35-,36+,37?/m1/s1
Topological polar surface area: 292.0
XLogP: 0.1
The molecule is a member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has a role as a neurotoxin, a psychotropic drug, a central nervous system stimulant, a xenobiotic and an environmental contaminant. It is a member of amphetamines and a secondary amine. It derives from a (S)-amphetamine. It is a conjugate base of a methamphetamine(1+).
IUPAC name: (2S)-N-methyl-1-phenylpropan-2-amine
SMILES: CN[C@@H](C)Cc1ccccc1
SELFIES: [C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15N/c1-9(11-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t9-/m0/s1
Topological polar surface area: 12.0
XLogP: 2.1
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 3-oxotetradecanedioic acid. It is a conjugate acid of a 3-oxotetradecanedioyl-CoA(5-).
IUPAC name: 14-[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]ethylsulfanyl]-12,14-dioxotetradecanoic acid
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)CCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C35H58N7O20P3S/c1-35(2,30(49)33(50)38-14-13-24(44)37-15-16-66-26(47)17-22(43)11-9-7-5-3-4-6-8-10-12-25(45)46)19-59-65(56,57)62-64(54,55)58-18-23-29(61-63(51,52)53)28(48)34(60-23)42-21-41-27-31(36)39-20-40-32(27)42/h20-21,23,28-30,34,48-49H,3-19H2,1-2H3,(H,37,44)(H,38,50)(H,45,46)(H,54,55)(H,56,57)(H2,36,39,40)(H2,51,52,53)/t23-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 443.0
XLogP: -2.4
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,17R)-17-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,17R)-17-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an ascr#31(1-).
IUPAC name: (E,17R)-17-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyoctadec-2-enoic acid
SMILES: C[C@H](CCCCCCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C24H44O6/c1-19(29-24-22(26)18-21(25)20(2)30-24)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-23(27)28/h15,17,19-22,24-26H,3-14,16,18H2,1-2H3,(H,27,28)/b17-15+/t19-,20+,21-,22-,24-/m1/s1
Topological polar surface area: 96.2
XLogP: 6.3
The molecule is a phosphatidylglycerol in which the phosphatidyl acyl groups are both tetradecanoyl (myristoyl). It is a conjugate acid of a ditetradecanoyl phosphatidylglycerol(1-).
IUPAC name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)/t31-,32+/m0/s1
Topological polar surface area: 149.0
XLogP: 10.0
The molecule is glycerol in which the hydrogen of one of the primary hydroxy groups is substituted by a 4-chlorophenyl group. It has antifungal and antibacterial properties, and is used for treatment of cutaneous and vaginal infections. Its 1-carbamate is used as a skeletal muscle relaxant for the treatment of painful muscle spasm. It has a role as a muscle relaxant, an antibacterial drug and an antifungal drug. It is a glycol, a member of propane-1,2-diols and a member of monochlorobenzenes.
IUPAC name: 3-(4-chlorophenoxy)propane-1,2-diol
SMILES: OCC(O)COc1ccc(Cl)cc1
SELFIES: [O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
Topological polar surface area: 49.7
XLogP: 1.2
The molecule is an organic iodide salt and a cyanine dye. It has a role as a fluorochrome. It contains a YoYo-1(4+).
IUPAC name: 3-[dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium;tetraiodide
SMILES: Cn1c(C=C2C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN3C=CC(=Cc4[o+]c5ccccc5n4C)c4ccccc43)c3ccccc32)[o+]c2ccccc21.[I-].[I-].[I-].[I-]
SELFIES: [C][N][C][Branch2][=Branch1][O][C][=C][C][=C][N][Branch2][Branch1][Branch2][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=C][C][=Branch1][S][=C][C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][=C][=O+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Branch2].[I-1].[I-1].[I-1].[I-1]
InChI: InChI=1S/C49H58N6O2.4HI/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49;;;;/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3;4*1H/q+4;;;;/p-4
Topological polar surface area: 32.7
The molecule is an N-hydroxy-L-polyhomomethionine in which there are five methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxytrihomomethionine. It is a conjugate acid of a N-hydroxy-L-trihomomethioninate.
IUPAC name: (2S)-2-(hydroxyamino)-7-methylsulfanylheptanoic acid
SMILES: CSCCCCC[C@H](NO)C(=O)O
SELFIES: [C][S][C][C][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H17NO3S/c1-13-6-4-2-3-5-7(9-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
Topological polar surface area: 94.9
XLogP: -1.3
The molecule is a monosaccharide derivative that is (-)-11-hydroxy-9,10-dihydrojasmonic acid attached to a beta-D-glucopyranosyl residue at position 11 via a glycosidic linkage. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative and a dihydrojasmonic acid. It derives from a (-)-11-hydroxy-9,10-dihydrojasmonic acid.
IUPAC name: 2-[(1R,2R)-3-oxo-2-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]cyclopentyl]acetic acid
SMILES: CC(CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch2][Ring1][Ring2][C][C][C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][O][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]
InChI: InChI=1S/C18H30O9/c1-9(26-18-17(25)16(24)15(23)13(8-19)27-18)3-2-4-11-10(7-14(21)22)5-6-12(11)20/h9-11,13,15-19,23-25H,2-8H2,1H3,(H,21,22)/t9?,10-,11-,13-,15-,16+,17-,18-/m1/s1
Topological polar surface area: 154.0
XLogP: -0.9
The molecule is the 15-dehydro derivative of prostaglandin D2. It derives from a prostaglandin D2. It is a conjugate acid of a 15-dehydro-prostaglandin D2(1-).
IUPAC name: (Z)-7-[(1R,2R,5S)-5-hydroxy-3-oxo-2-[(E)-3-oxooct-1-enyl]cyclopentyl]hept-5-enoic acid
SMILES: CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][/C][=C][/C@H1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t16-,17-,18+/m1/s1
Topological polar surface area: 91.7
XLogP: 2.5
The molecule is a single-stranded DNA polynucleotide consisting of a repeating unit of thymidine and deoxycytidine residues, with all residues connected by 3'->5' phosphodiester linkages.
IUPAC name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Branch2][C@H1][C][C@H1][Branch2][Ring1][P][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Ring1][#C][C][=Branch1][C][=O][N][=C][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C19H27N5O14P2/c1-9-6-24(19(28)22-17(9)26)16-5-11(13(37-16)8-34-39(29,30)31)38-40(32,33)35-7-12-10(25)4-15(36-12)23-3-2-14(20)21-18(23)27/h2-3,6,10-13,15-16,25H,4-5,7-8H2,1H3,(H,32,33)(H2,20,21,27)(H,22,26,28)(H2,29,30,31)/t10-,11-,12+,13+,15+,16+/m0/s1
Topological polar surface area: 269.0
XLogP: -4.9
The molecule is an L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a member of catechols, a S-organyl-L-cysteine, a L-tyrosine derivative, an aryl sulfide, an amino dicarboxylic acid, a diamine and a S-conjugate. It derives from a L-dopa.
IUPAC name: (2S)-2-amino-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-3,4-dihydroxyphenyl]propanoic acid
SMILES: N[C@@H](CSc1c(C[C@H](N)C(=O)O)ccc(O)c1O)C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][O][C][S][C][=C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][Ring1][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1
Topological polar surface area: 192.0
XLogP: -5.2
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 28 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-3-hydroxy-2-(2-hydroxyoctacosanoylamino)-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][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][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C50H101N2O7P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-33-36-39-42-49(54)50(55)51-47(45-59-60(56,57)58-44-43-52(4,5)6)48(53)41-38-35-32-30-27-28-31-34-37-40-46(2)3/h38,41,46-49,53-54H,7-37,39-40,42-45H2,1-6H3,(H-,51,55,56,57)/b41-38+/t47-,48+,49?/m0/s1
Topological polar surface area: 128.0
XLogP: 17.2
The molecule is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).
IUPAC name: (5Z,8S,9E,11Z,13E,15S)-8,15-dihydroperoxyicosa-5,9,11,13-tetraenoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C=C\[C@H](C/C=C\CCCC(=O)O)OO)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][#Branch1][/C][=C][/C][=C][\C][=C][\C@H1][Branch1][N][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][O][O][O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-8-13-18(25-23)14-9-4-5-10-15-19(26-24)16-11-6-7-12-17-20(21)22/h4-6,9-11,14-15,18-19,23-24H,2-3,7-8,12-13,16-17H2,1H3,(H,21,22)/b5-4-,11-6-,14-9+,15-10+/t18-,19+/m0/s1
Topological polar surface area: 96.2
XLogP: 4.0
The molecule is the maleic acid salt of brompheniramine. A histamine H1 receptor antagonist, it is used for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has a role as an anti-allergic agent. It contains a brompheniramine.
IUPAC name: 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;(Z)-but-2-enedioic acid
SMILES: CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)/C=C\C(=O)O
SELFIES: [C][N][Branch1][C][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][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/C16H19BrN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Topological polar surface area: 90.7
The molecule is a 1-O-acyl-sn-glycero-3-phosphate in which the acyl group is specified as caproyl (hexanoyl). It is a 1-acyl-sn-glycerol 3-phosphate and a hexanoate ester. It is a conjugate acid of a 1-caproyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] hexanoate
SMILES: CCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m1/s1
Topological polar surface area: 113.0
XLogP: -0.4
The molecule is a 1-acyl-2-oleoyl-sn-glycerol-3-phosphate(2-) in which the 1-acyl group is also oleoyl. It is a 1-acyl-2-oleoyl-sn-glycero-3-phosphate and a dioleoyl phosphatidic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=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][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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/C39H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37H,3-16,21-36H2,1-2H3,(H2,42,43,44)/b19-17-,20-18-/t37-/m1/s1
Topological polar surface area: 119.0
XLogP: 13.2
The molecule is the (S)-enantiomer of N-methylcoclaurine. It has a role as a mouse metabolite. It is a conjugate base of a (S)-N-methylcoclaurinium(1+). It is an enantiomer of a (R)-N-methylcoclaurine.
IUPAC name: (1S)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)N(C)CC2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3/t16-/m0/s1
Topological polar surface area: 52.9
XLogP: 3.0
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
IUPAC name: (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]hexadec-2-enamide
SMILES: CCCCCCCCCCCCC/C=C/C(O)=N[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][Branch1][C][O][=N][C@H1][C@H1][Branch2][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][Branch2][Ring1][#C][C][C@@H1][Branch1][C][O][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C39H64N4O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(47)41-28-32(52)29(49)23(56-38(28)59-37-27(40-21(2)45)31(51)30(50)24(20-44)57-37)19-22(46)35-33(53)34(54)36(58-35)43-18-17-26(48)42-39(43)55/h15-18,22-24,27-38,44,46,49-54H,3-14,19-20H2,1-2H3,(H,40,45)(H,41,47)(H,42,48,55)/b16-15+/t22-,23-,24-,27-,28-,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+/m1/s1
Topological polar surface area: 306.0
XLogP: 1.1
The molecule is a hydrochloride obtained by combining methoctramine with four molar equivalents of hydrochloric acid. It has a role as a muscarinic antagonist. It contains a methoctramine(4+).
IUPAC name: N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine;tetrahydrochloride
SMILES: COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][C][N][C][C][C][C][C][C][C][C][N][C][C][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C].[Cl].[Cl].[Cl].[Cl]
InChI: InChI=1S/C36H62N4O2.4ClH/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2;;;;/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3;4*1H
Topological polar surface area: 66.6