introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,11R)-11-hydroxydodec-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,11R)-11-hydroxydodec-2-enoic acid. It is a conjugate acid of an ascr#19(1-).
IUPAC name: (E,11R)-11-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxydodec-2-enoic acid
SMILES: C[C@H](CCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][#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/C18H32O6/c1-13(23-18-16(20)12-15(19)14(2)24-18)10-8-6-4-3-5-7-9-11-17(21)22/h9,11,13-16,18-20H,3-8,10,12H2,1-2H3,(H,21,22)/b11-9+/t13-,14+,15-,16-,18-/m1/s1
Topological polar surface area: 96.2
XLogP: 3.0
The molecule is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone having three hydroxy substituents placed at the 2-, 5- and 7-positions. It has a role as an Aspergillus metabolite. It is a conjugate acid of a flaviolin-2-olate.
IUPAC name: 4,5,7-trihydroxynaphthalene-1,2-dione
SMILES: O=C1C=C(O)c2c(O)cc(O)cc2C1=O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][=N][=O]
InChI: InChI=1S/C10H6O5/c11-4-1-5-9(6(12)2-4)7(13)3-8(14)10(5)15/h1-3,11-13H
Topological polar surface area: 94.8
XLogP: 0.7
The molecule is a benzoic acid carrying a 4-trifluoromethyl substituent. It is a member of benzoic acids and a member of (trifluoromethyl)benzenes.
IUPAC name: 4-(trifluoromethyl)benzoic acid
SMILES: O=C(O)c1ccc(C(F)(F)F)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
InChI: InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
Topological polar surface area: 37.3
XLogP: 3.1
The molecule is a D-ribose 1,5-diphosphate in which the anomeric centre has alpha-configuration. It is a conjugate acid of an alpha-D-ribose 1,5-bisphosphate(4-).
IUPAC name: [(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5-/m1/s1
Topological polar surface area: 183.0
XLogP: -4.7
The molecule is a sulfonic acid containing the camphorsulfonate anion. It derives from a camphor. It is a conjugate acid of a camphorsulfonate anion.
IUPAC name: (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid
SMILES: CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2
SELFIES: [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring1][N]
InChI: InChI=1S/C10H16O4S/c1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h7H,3-6H2,1-2H3,(H,12,13,14)
Topological polar surface area: 79.8
XLogP: 0.5
The molecule is a sesquiterpene alkaloid that has been isolated from Tripterygium wilfordii and exhibits immunosuppressive and insecticidal properties. It was found to be identical with euonine, previously isolated from Euonymous sieboldiana. It has a role as a plant metabolite, an immunosuppressive agent and an insecticide. It is an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid.
IUPAC name: [(1S,3R,15S,18S,19R,20R,21R,22S,23R,24R,25R,26S)-19,20,22,23,25-pentaacetyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-21-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring2][=N][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][P][Branch1][C][C][O]
InChI: InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26+,27+,28-,29+,30-,31+,32-,35-,36-,37+,38-/m0/s1
Topological polar surface area: 253.0
XLogP: 0.5
The molecule is an organic sodium salt that is the monosodium salt of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. Occasionally used for the selective staining of amyloid. It has a role as a histological dye and a fluorochrome. It contains a 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonate.
IUPAC name: sodium;5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzenesulfonate
SMILES: COc1cc(N=Nc2ccc(OC)c(S(=O)(=O)[O-])c2)c(C)cc1N.[Na+]
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch2][N][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][N][=C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1][N].[Na+1]
InChI: InChI=1S/C15H17N3O5S.Na/c1-9-6-11(16)14(23-3)8-12(9)18-17-10-4-5-13(22-2)15(7-10)24(19,20)21;/h4-8H,16H2,1-3H3,(H,19,20,21);/q;+1/p-1
Topological polar surface area: 135.0
The molecule is a taxifolin that has (2R,3S)-configuration. It has a role as a metabolite. It is an enantiomer of a (+)-epitaxifolin.
IUPAC name: (2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
SMILES: O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O
SELFIES: [O][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15-/m1/s1
Topological polar surface area: 127.0
XLogP: 1.5
The molecule is a gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5. It is a gamma-lactone and a monocarboxylic acid.
IUPAC name: 5-oxooxolane-2-carboxylic acid
SMILES: O=C1CCC(C(=O)O)O1
SELFIES: [O][=C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2]
InChI: InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)
Topological polar surface area: 63.6
XLogP: -0.2
The molecule is a thiolactone arising from formal condensation of the mercapto (sulfanyl) and carboxylic acid groups of L-homocysteine. It has a role as a human metabolite. It is a thiolactone and a member of tetrahydrothiophenes. It derives from a L-homocysteine.
IUPAC name: (3S)-3-aminothiolan-2-one
SMILES: N[C@H]1CCSC1=O
SELFIES: [N][C@H1][C][C][S][C][Ring1][Branch1][=O]
InChI: InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m0/s1
Topological polar surface area: 68.4
XLogP: -0.1
The molecule is a member of the class of quinazolines that is quinazoline which is substituted by a {4-[(2-methoxyethyl)carbamoyl]phenyl}nitrilo group and a pyridin-4-yl group at positions 2 and 6, respectively. It is a B-Raf and MKNK2 kinase inhibitor. It has a role as a B-Raf inhibitor, an antineoplastic agent and an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a member of quinazolines, a member of pyridines, a secondary amino compound, a member of benzamides and an ether.
IUPAC name: N-(2-methoxyethyl)-4-[(6-pyridin-4-ylquinazolin-2-yl)amino]benzamide
SMILES: COCCNC(=O)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
SELFIES: [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][Ring1][N][=N][Ring1][S][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C23H21N5O2/c1-30-13-12-25-22(29)17-2-5-20(6-3-17)27-23-26-15-19-14-18(4-7-21(19)28-23)16-8-10-24-11-9-16/h2-11,14-15H,12-13H2,1H3,(H,25,29)(H,26,27,28)
Topological polar surface area: 89.0
XLogP: 3.1
The molecule is a monocarboxylic acid, a member of cyclopropanes and an organochlorine compound. It has a role as an antilipemic drug.
IUPAC name: 2-[4-(2,2-dichlorocyclopropyl)phenoxy]-2-methylpropanoic acid
SMILES: CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][C][=C][Ring1][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H14Cl2O3/c1-12(2,11(16)17)18-9-5-3-8(4-6-9)10-7-13(10,14)15/h3-6,10H,7H2,1-2H3,(H,16,17)
Topological polar surface area: 46.5
XLogP: 3.4
The molecule is a dihydropyridine that is that is 1,4-dihydropyridine which is substituted at positions 2 and 6 by methyl groups, at positions 3 and 5 by ethoxycarbonyl groups, and at position 4 by a pentafluorophenyl group. An L-type calcium channel alpha1-subunit antagonist. When exposed to the microscopic soil nematode Caenorhabditis elegans, nemadipine-A induces a variety of defects including those affecting morphology and egg laying. It has a role as a calcium channel blocker. It is a dihydropyridine, a diester, a member of pentafluorobenzenes, an ethyl ester and a member of dicarboxylic acids and O-substituted derivatives.
IUPAC name: diethyl 2,6-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILES: CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1c(F)c(F)c(F)c(F)c1F
SELFIES: [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring1][=N][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F]
InChI: InChI=1S/C19H18F5NO4/c1-5-28-18(26)9-7(3)25-8(4)10(19(27)29-6-2)11(9)12-13(20)15(22)17(24)16(23)14(12)21/h11,25H,5-6H2,1-4H3
Topological polar surface area: 64.599
XLogP: 3.8
The molecule is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has a role as a fluorochrome. It is a member of aminoacridines, a monocarboxylic acid and an acridinium ion.
IUPAC name: 4-(3,6-diaminoacridin-10-ium-10-yl)butanoic acid
SMILES: [NH-]c1ccc2c(c1)[NH+](CCCC(=O)O)C1=CC(=[NH2+])C=CC1=C2
SELFIES: [NH1-1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1+1][Branch1][=Branch2][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=Branch1][C][=NH2+1][C][=C][C][Ring1][#Branch1][=C][Ring2][Ring1][C]
InChI: InChI=1S/C17H17N3O2/c18-13-5-3-11-8-12-4-6-14(19)10-16(12)20(15(11)9-13)7-1-2-17(21)22/h3-6,8-10H,1-2,7H2,(H4,18,19,21,22)/p+1
Topological polar surface area: 93.2
XLogP: 2.1
The molecule is a member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has a role as an osteogenesis regulator. It is a member of barbiturates and a substituted aniline.
IUPAC name: (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILES: Cc1ccc(N2C(=O)N=C(O)/C(=C/C=C/c3ccc(N(C)C)cc3)C2=O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][/C][=Branch2][Ring1][Ring1][=C][/C][=C][/C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H21N3O3/c1-15-7-11-18(12-8-15)25-21(27)19(20(26)23-22(25)28)6-4-5-16-9-13-17(14-10-16)24(2)3/h4-14H,1-3H3,(H,23,26,28)/b5-4+,19-6-
Topological polar surface area: 69.7
XLogP: 3.8
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a palmitoleic acid and a 13-hydroxyoctadecanoic acid. It is a conjugate acid of a 13-[(9Z)-hexadecenoyloxy]octadecanoate.
IUPAC name: 13-[(Z)-hexadec-9-enoyl]oxyoctadecanoic acid
SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H64O4/c1-3-5-7-8-9-10-11-12-13-17-20-23-27-31-34(37)38-32(28-24-6-4-2)29-25-21-18-15-14-16-19-22-26-30-33(35)36/h10-11,32H,3-9,12-31H2,1-2H3,(H,35,36)/b11-10-
Topological polar surface area: 63.6
XLogP: 13.3
The molecule is a homodetic cyclic peptide isolated from the culture medium of the cyanobacterium Tolypothrix byssoidea. It has a role as an antifungal agent and a bacterial metabolite.
IUPAC name: 2-[3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38E)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-14,20-bis[(1R)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclononatriacont-2-yl]propyl]guanidine
SMILES: C/C=C1/N=C(O)[C@H](C(C)C)N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H]([C@@H](C)CC)N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CCSC)N=C(O)[C@H](Cc2ccc(O)cc2)N=C(O)[C@H](CCCNC(=N)N)N=C1O
SELFIES: [C][/C][=C][/N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Branch1][C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Branch1][C][O][C@H1][Branch1][Branch1][C][C][S][C][N][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][=C][Ring2][Branch2][=Branch1][O]
InChI: InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18+/t40-,41+,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1
Topological polar surface area: 529.0
XLogP: 5.4
The molecule is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of the flavonoid moiety of montbretin A. The major species at pH 7.3. It is a conjugate base of a montbretin A.
IUPAC name: 3-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyphenyl]-7-hydroxy-4-oxochromen-5-olate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5cc(O)c(O[C@@H]6OC[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(O)c5)oc5cc([O-])cc(O)c5c4=O)O[C@@H](C)[C@H](O)[C@H]3O)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][#Branch2][#C][O][C@H1][C@H1][Branch2][Branch2][Branch1][O][C@H1][C@H1][Branch2][=Branch1][P][O][C][=C][Branch2][Branch1][#Branch1][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][Branch1][O][C@@H1][O][C][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][C][O][C@H1][Ring2][Ring1][C][O][C][Branch1][C][O][=C][Ring2][Ring1][N][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring2][Ring2][Branch2][=O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][C][O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@@H1][Ring2][=Branch1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][Ring1][O]
InChI: InChI=1S/C53H64O32/c1-15-31(61)37(67)42(72)50(76-15)80-28-14-75-49(41(71)35(28)65)82-45-24(58)9-19(10-25(45)59)44-46(36(66)30-23(57)11-20(54)12-26(30)79-44)83-52-47(39(69)33(63)17(3)78-52)85-53-48(84-51-43(73)38(68)32(62)16(2)77-51)40(70)34(64)27(81-53)13-74-29(60)7-5-18-4-6-21(55)22(56)8-18/h4-12,15-17,27-28,31-35,37-43,47-59,61-65,67-73H,13-14H2,1-3H3/p-1/b7-5+/t15-,16-,17-,27+,28+,31-,32-,33-,34+,35-,37+,38+,39+,40-,41+,42+,43+,47+,48+,49-,50-,51-,52-,53-/m0/s1
Topological polar surface area: 512.0
XLogP: -3.5
The molecule is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
IUPAC name: 4-[morpholin-4-yl(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecoxy)phosphoryl]morpholine
SMILES: O=P(OCCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(N1CCOCC1)N1CCOCC1
SELFIES: [O][=P][Branch2][Branch1][Branch2][O][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C25H38F13N2O4P/c26-20(27,21(28,29)22(30,31)23(32,33)24(34,35)25(36,37)38)10-8-6-4-2-1-3-5-7-9-15-44-45(41,39-11-16-42-17-12-39)40-13-18-43-19-14-40/h1-19H2
Topological polar surface area: 51.2
XLogP: 8.3
The molecule is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 2- and 6-positions. It derives from an acetic acid. It is a conjugate acid of a (2,6-dihydroxyphenyl)acetate.
IUPAC name: 2-(2,6-dihydroxyphenyl)acetic acid
SMILES: O=C(O)Cc1c(O)cccc1O
SELFIES: [O][=C][Branch1][C][O][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C8H8O4/c9-6-2-1-3-7(10)5(6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Topological polar surface area: 77.8
XLogP: 0.7
The molecule is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
IUPAC name: (2S)-2-azaniumyl-4-[3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4,6-dimethyl-9-oxoimidazo[1,2-a]purin-7-yl]butanoate
SMILES: Cc1nc2n(C)c3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2c1CC[C@H](N)C(=O)O
SELFIES: [C][C][N][=C][N][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H24N6O7/c1-7-9(4-3-8(19)17(29)30)24-15(28)11-14(22(2)18(24)21-7)23(6-20-11)16-13(27)12(26)10(5-25)31-16/h6,8,10,12-13,16,25-27H,3-5,19H2,1-2H3,(H,29,30)/t8-,10+,12+,13+,16+/m0/s1
Topological polar surface area: 194.0
XLogP: -3.1
The molecule is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. It is a beta-D-glucoside, an anthocyanin cation, an aromatic ether, a cinnamate ester, a polyphenol and a monosaccharide derivative. It derives from a malvidin and a cis-caffeic acid.
IUPAC name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: COc1cc(-c2oc3cc(O)cc(=O)c-3cc2O[C@@H]2O[C@H](C[O+]=C(O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][#C][C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Ring1][Branch2][=C][C][=Ring1][N][O][C@@H1][O][C@H1][Branch2][Ring1][#Branch1][C][O+1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring2][N][O]
InChI: InChI=1S/C32H30O15/c1-42-22-8-15(9-23(43-2)27(22)38)31-24(12-17-19(35)10-16(33)11-21(17)45-31)46-32-30(41)29(40)28(39)25(47-32)13-44-26(37)6-4-14-3-5-18(34)20(36)7-14/h3-12,25,28-30,32,39-41H,13H2,1-2H3,(H4-,33,34,35,36,37,38)/p+1/t25-,28-,29+,30-,32-/m1/s1
Topological polar surface area: 226.0
The molecule is a quinic acid that is the 3-O-feruloyl derivative of D-quinic acid. It has a role as a plant metabolite. It is a quinic acid and an enoate ester. It derives from a (-)-quinic acid and a ferulic acid.
IUPAC name: (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILES: COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
Topological polar surface area: 154.0
XLogP: -0.1
The molecule is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl and (9Z)-octadecenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
IUPAC name: [(2R)-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)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][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]
InChI: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-22,24-26,30,32,44H,6-7,9,11-13,15,17-19,23,27-29,31,33-43H2,1-5H3/b10-8-,16-14-,22-20-,24-21-,26-25-,32-30-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 12.1
The molecule is an alpha,beta-unsaturated monocarboxylic acid that is acrylic acid in which one of the olefinic hydrogens at position 3 has been replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and a member of 1,2-benzoquinones. It derives from an acrylic acid.
IUPAC name: (E)-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)prop-2-enoic acid
SMILES: O=C(O)/C=C/C1=CC(=O)C(=O)C=C1
SELFIES: [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][Ring1][Branch2]
InChI: InChI=1S/C9H6O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+
Topological polar surface area: 71.4
XLogP: -0.1