introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2E,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-2,21,24,27,30,33-hexaenoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
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][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][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-1][O-1]
InChI: InChI=1S/C57H94N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-48(66)85-41-40-59-47(65)38-39-60-55(69)52(68)57(2,3)43-78-84(75,76)81-83(73,74)77-42-46-51(80-82(70,71)72)50(67)56(79-46)64-45-63-49-53(58)61-44-62-54(49)64/h5-6,8-9,11-12,14-15,17-18,36-37,44-46,50-52,56,67-68H,4,7,10,13,16,19-35,38-43H2,1-3H3,(H,59,65)(H,60,69)(H,73,74)(H,75,76)(H2,58,61,62)(H2,70,71,72)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,37-36+/t46-,50-,51-,52+,56-/m1/s1
Topological polar surface area: 400.0
XLogP: 8.4
The molecule is a prostanoid that is 18,19,20-trinor-prostaglandin E2 in which one of the terminal methyl hydrogens has been replaced by a phenyl group. It has a role as a human metabolite and a prostaglandin receptor agonist. It is a prostanoid, an alicyclic ketone, a beta-hydroxy ketone, a secondary alcohol, an oxo monocarboxylic acid, a hydroxy monocarboxylic acid and an olefinic compound.
IUPAC name: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILES: O=C(O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][C@H1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][/C][=C][/C@@H1][Branch1][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C23H30O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,14-15,18-20,22,24,26H,2,7,10-13,16H2,(H,27,28)/b6-1-,15-14+/t18-,19+,20+,22+/m0/s1
Topological polar surface area: 94.8
XLogP: 2.8
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as oleoyl and pentadecanoyl respectively. It derives from an oleic acid and a pentadecanoic acid. It is a conjugate acid of a 1-oleoyl-2-pentadecanoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC
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]
InChI: InChI=1S/C36H69O8P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h17-18,34H,3-16,19-33H2,1-2H3,(H2,39,40,41)/b18-17-/t34-/m1/s1
Topological polar surface area: 119.0
XLogP: 12.6
The molecule is a hydroxylysine that is lysine substituted by a hydroxy group at position 5. It is a conjugate base of a 5-hydroxylysinium. It is a conjugate acid of a 5-hydroxylysinate.
IUPAC name: 2,6-diamino-5-hydroxyhexanoic acid
SMILES: NCC(O)CCC(N)C(=O)O
SELFIES: [N][C][C][Branch1][C][O][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)
Topological polar surface area: 110.0
XLogP: -4.2
The molecule is a phenol having a hydroxymethyl group at C-2 and a 1-hydroxy-2-{[6-(4-phenylbutoxy)hexyl]amino}ethyl group at C-4; derivative of phenylethanolamine. It is a member of phenols, an ether, a secondary alcohol, a primary alcohol and a secondary amino compound. It derives from a phenylethanolamine.
IUPAC name: 2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
SMILES: OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
SELFIES: [O][C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][N][C][C][C][C][C][C][O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
Topological polar surface area: 82.0
XLogP: 3.9
The molecule is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of L-methionine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-methionine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-2-amino-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](N)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C@H1][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C15H23N6O8PS/c1-31-3-2-7(16)15(23)29-11-8(4-27-30(24,25)26)28-14(10(11)22)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22H,2-4,16H2,1H3,(H2,17,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1
Topological polar surface area: 244.0
XLogP: -5.1
The molecule is the carbohydrate acid derivative that is the allyl glycoside of 7-O-methyl-Kdo. It is a carbohydrate acid derivative and a glycoside. It is a conjugate acid of an (allyl 3-deoxy-7-O-methyl-alpha-D-manno-oct-2-ulopyranosid)onate.
IUPAC name: (2R,4R,5R,6S)-4,5-dihydroxy-6-[(1R)-2-hydroxy-1-methoxyethyl]-2-prop-2-enoxyoxane-2-carboxylic acid
SMILES: C=CCO[C@]1(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@@H](CO)OC)O1
SELFIES: [C][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch2][C@@H1][Branch1][Ring1][C][O][O][C][O][Ring1][S]
InChI: InChI=1S/C12H20O8/c1-3-4-19-12(11(16)17)5-7(14)9(15)10(20-12)8(6-13)18-2/h3,7-10,13-15H,1,4-6H2,2H3,(H,16,17)/t7-,8-,9-,10-,12-/m1/s1
Topological polar surface area: 126.0
XLogP: -1.7
The molecule is a cinnamate ester obtained by formal condensation of the carboxy group of trans-coumaric acid with one of the hydroxy groups of meso-tartaric acid. It has a role as a metabolite. It derives from a meso-tartaric acid and a trans-4-coumaric acid.
IUPAC name: (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
SMILES: O=C(/C=C/c1ccc(O)cc1)O[C@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H12O8/c14-8-4-1-7(2-5-8)3-6-9(15)21-11(13(19)20)10(16)12(17)18/h1-6,10-11,14,16H,(H,17,18)(H,19,20)/b6-3+/t10-,11+/m1/s1
Topological polar surface area: 141.0
XLogP: 0.4
The molecule is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1-C-2. It has a role as an insect attractant, a volatile oil component and a fungal metabolite. It is an alkenyl alcohol and a fatty alcohol. It derives from a hydride of an oct-1-ene.
IUPAC name: oct-1-en-3-ol
SMILES: C=CC(O)CCCCC
SELFIES: [C][=C][C][Branch1][C][O][C][C][C][C][C]
InChI: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3
Topological polar surface area: 20.2
XLogP: 2.6
The molecule is conjugate base of glycerol 1,2-cyclic phosphate; major species at pH 7.3. It is a conjugate base of a glycerol 1,2-cyclic phosphate.
IUPAC name: (2-oxido-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl)methanol
SMILES: O=P1([O-])OCC(CO)O1
SELFIES: [O][=P][Branch1][C][O-1][O][C][C][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C3H7O5P/c4-1-3-2-7-9(5,6)8-3/h3-4H,1-2H2,(H,5,6)/p-1
Topological polar surface area: 78.8
XLogP: -1.9
The molecule is a 3-(1-methylpyrrolidin-2-yl)pyridine in which the chiral centre has R-configuration. It is a conjugate base of a (R)-nicotinium(1+). It is an enantiomer of a (S)-nicotine.
IUPAC name: 3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
SMILES: CN1CCC[C@@H]1c1cccnc1
SELFIES: [C][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1
Topological polar surface area: 16.1
XLogP: 1.2
The molecule is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has a role as a fungal xenobiotic metabolite. It is an enantiomer of a (+)-neodihydrocarveol.
IUPAC name: (1R,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
SMILES: C=C(C)[C@H]1CC[C@H](C)[C@H](O)C1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Ring1][Branch2]
InChI: InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m0/s1
Topological polar surface area: 20.2
XLogP: 3.0
The molecule is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. Isolated from Ipomoea batatas, it exhibits inhibitory activity against COX-1 and COX-2. It has a role as a metabolite, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a resin glycoside, a tetrasaccharide derivative, a cinnamate ester, a macrocyclic lactone, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
IUPAC name: [(2S,3R,4R,5R,6S)-6-[(2S,3S,4S,5R,6S)-4-decanoyloxy-5-hydroxy-2-methyl-6-[[(1R,3S,5S,6R,7R,8R,20S,22R,24R,25R,26S)-7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O[C@@H]2[C@@H](OC(=O)CCCCCCCCC)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H]4OC(=O)CCCCCCCCC[C@H](CCCCC)O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@H]5O[C@@H]4O[C@H]3C)O[C@H]2C)O[C@H]1C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][S][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][#Branch1][N][O][C@@H1][C@@H1][Branch1][#C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C@H1][Branch1][=Branch1][C][C][C][C][C][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][Ring2][Ring1][#C][O][C@H1][Ring2][Ring2][Ring2][C][O][C@H1][Ring2][Branch1][=Branch2][C][O][C@H1][Ring2][=Branch1][=N][C]
InChI: InChI=1S/C71H116O21/c1-8-11-14-16-18-19-23-27-34-41-52(72)86-61-47(5)83-70(66(58(61)78)89-55(75)45-44-50-37-31-29-32-38-50)91-63-49(7)82-68(60(80)64(63)87-53(73)42-35-26-21-17-15-12-9-2)90-62-48(6)84-71-67(59(62)79)88-54(74)43-36-28-24-20-22-25-33-40-51(39-30-13-10-3)85-69-65(92-71)57(77)56(76)46(4)81-69/h29,31-32,37-38,44-49,51,56-71,76-80H,8-28,30,33-36,39-43H2,1-7H3/b45-44+/t46-,47+,48+,49+,51+,56+,57+,58-,59-,60-,61+,62+,63+,64+,65-,66-,67-,68+,69+,70+,71+/m1/s1
Topological polar surface area: 280.0
XLogP: 14.7
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine in which the ring hydrogens at positions 3 and 7 have been replaced by dimethylamino groups. It has a role as a fluorochrome, a bacterial xenobiotic metabolite, a rat metabolite and a mouse metabolite. It is a member of phenothiazines, an aromatic amine and a tertiary amino compound.
IUPAC name: 3-N,3-N,7-N,7-N-tetramethyl-10H-phenothiazine-3,7-diamine
SMILES: CN(C)c1ccc2c(c1)Sc1cc(N(C)C)ccc1N2
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][N][Ring1][=C]
InChI: InChI=1S/C16H19N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10,17H,1-4H3
Topological polar surface area: 43.8
XLogP: 3.9
The molecule is a sulfonamide consisting of pyridine with a 4-aminobenzenesulfonamido group at the 2-position. It has a role as an antiinfective agent, a dermatologic drug, a xenobiotic, an environmental contaminant and a drug allergen. It is a member of pyridines, a sulfonamide, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
IUPAC name: 4-amino-N-pyridin-2-ylbenzenesulfonamide
SMILES: Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
SELFIES: [N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
Topological polar surface area: 93.5
XLogP: 0.0
The molecule is a 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. It has a role as an antineoplastic agent and an EC 1.14.14.14 (aromatase) inhibitor. It is a member of triazoles and a nitrile.
IUPAC name: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
SMILES: CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1
SELFIES: [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][=C][C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][=C][Ring1][P]
InChI: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
Topological polar surface area: 78.3
XLogP: 2.1
The molecule is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group (the S-enantiomer). Although it was shown to be effective in treatment of rheumatoid arthritis and osteoarthritis, the clinical use of flunoxaprofen was discontinued due to possible hepatotoxic side-effects. It has a role as a non-steroidal anti-inflammatory drug, a hepatotoxic agent, a protein kinase C agonist and an antirheumatic drug. It is a monocarboxylic acid, a member of 1,3-benzoxazoles and an organofluorine compound. It derives from a propionic acid.
IUPAC name: (2S)-2-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]propanoic acid
SMILES: C[C@H](C(=O)O)c1ccc2oc(-c3ccc(F)cc3)nc2c1
SELFIES: [C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Ring1][N][=C][Ring1][S]
InChI: InChI=1S/C16H12FNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)/t9-/m0/s1
Topological polar surface area: 63.3
XLogP: 3.6
The molecule is dianion of 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate; major species at pH 7.3. It is a conjugate base of a 2,3-bis-O-(geranylgeranyl)glycerol 1-phosphate.
IUPAC name: 2,3-bis[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]propyl phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COCC(COP(=O)([O-])[O-])OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O][C][C][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C43H73O6P/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)29-31-47-33-43(34-49-50(44,45)46)48-32-30-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4/h17-18,21-22,25-26,29-30,43H,11-16,19-20,23-24,27-28,31-34H2,1-10H3,(H2,44,45,46)/p-2/b37-21+,38-22+,39-25+,40-26+,41-29+,42-30+
Topological polar surface area: 90.9
XLogP: 12.2
The molecule is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has a role as a radioopaque medium. It is an organoiodine compound, a member of benzoic acids and a secondary carboxamide. It is a conjugate acid of an adipiodone(2-).
IUPAC name: 3-[[6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
SMILES: O=C(O)c1c(I)cc(I)c(N=C(O)CCCCC(O)=Nc2c(I)cc(I)c(C(=O)O)c2I)c1I
SELFIES: [O][=C][Branch1][C][O][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch2][Ring2][Branch1][N][=C][Branch1][C][O][C][C][C][C][C][Branch1][C][O][=N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I][=C][Ring2][Ring1][=C][I]
InChI: InChI=1S/C20H14I6N2O6/c21-7-5-9(23)17(15(25)13(7)19(31)32)27-11(29)3-1-2-4-12(30)28-18-10(24)6-8(22)14(16(18)26)20(33)34/h5-6H,1-4H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)
Topological polar surface area: 133.0
XLogP: 5.5
The molecule is a phenyl sulfate oxoanion that is the conjugate base of 4-acetylphenyl hydrogen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 4-acetylphenyl hydrogen sulfate.
IUPAC name: (4-acetylphenyl) sulfate
SMILES: CC(=O)c1ccc(OS(=O)(=O)[O-])cc1
SELFIES: [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O]
InChI: InChI=1S/C8H8O5S/c1-6(9)7-2-4-8(5-3-7)13-14(10,11)12/h2-5H,1H3,(H,10,11,12)/p-1
Topological polar surface area: 91.9
XLogP: 0.7
The molecule is a lignan that consists of tetrahydrofuran substituted by a 3,4-dihydroxyphenyl group at position 2, a hydroxymethyl group at position 3 and a 4-hydroxy-3-methoxybenzyl group at position 4. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, a member of oxolanes and a member of guaiacols.
IUPAC name: 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol
SMILES: COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(O)c3)[C@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][O][C][C@H1][C][O][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring1][=N][C][O][=C][C][=C][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1
Topological polar surface area: 99.4
XLogP: 2.1
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-prenyl-L-cysteine; major species at pH 7.3. It is a L-alpha-amino acid zwitterion and a S-polyprenyl-L-cysteine zwitterion. It is a tautomer of a S-prenyl-L-cysteine.
IUPAC name: (2R)-2-azaniumyl-3-(3-methylbut-2-enylsulfanyl)propanoate
SMILES: CC(C)=CCSC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO2S/c1-6(2)3-4-12-5-7(9)8(10)11/h3,7H,4-5,9H2,1-2H3,(H,10,11)/t7-/m0/s1
Topological polar surface area: 93.1
XLogP: -0.6
The molecule is a 2-methyl fatty acid anion that is the conjugate base of (2S)-2-methyl-heptadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-methyl fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a (2S)-2-methylheptadecanoic acid.
IUPAC name: (2S)-2-methylheptadecanoate
SMILES: CCCCCCCCCCCCCCC[C@H](C)C(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20/h17H,3-16H2,1-2H3,(H,19,20)/p-1/t17-/m0/s1
Topological polar surface area: 40.1
XLogP: 8.9
The molecule is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It derives from a (+)-taxifolin. It is an enantiomer of a neoastilbin.
IUPAC name: (2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C@H1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring1][=N][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][=C][O]
InChI: InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
Topological polar surface area: 186.0
XLogP: 0.4
The molecule is a member of the juvenile hormone family of compounds obtained by formal hydrolysis of the methyl ester group of juvenile hormone I. It is an epoxy fatty acid, a juvenile hormone, an olefinic fatty acid, a polyunsaturated fatty acid and a branched-chain fatty acid. It is a conjugate acid of a juvenile hormone I carboxylate.
IUPAC name: (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylnona-2,6-dienoic acid
SMILES: CC/C(=C\CC/C(C)=C/C(=O)O)CC[C@H]1O[C@@]1(C)CC
SELFIES: [C][C][/C][=Branch1][=C][=C][\C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][C][C@H1][O][C@@][Ring1][Ring1][Branch1][C][C][C][C]
InChI: InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)/b13-12+,14-9+/t15-,17+/m1/s1
Topological polar surface area: 49.8
XLogP: 4.6
The molecule is an acyclic mixed acid anhydride obtained by condensation of one of the carboxy group of pyridinium-3,5-biscarboxylic acid mononucleotide with the phosphste group of AMP. It is an acyclic mixed acid anhydride, a pyridine nucleotide and an adenosine 5'-phosphate. It derives from an adenosine 5'-monophosphate and a pyridinium-3,5-biscarboxylic acid mononucleotide. It is a conjugate acid of a 5-carboxy-1-(5-O-phosphono-beta-D-ribofuranosyl)pyridinium-3-carbonyl adenylate(3-).
IUPAC name: 5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxycarbonyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)c2cc(C(=O)O)c[n+]([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N+1][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][=C][Ring2][Ring1][=Branch1][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H26N6O17P2/c23-17-12-18(25-6-24-17)28(7-26-12)20-16(32)14(30)11(44-20)5-42-47(39,40)45-22(35)9-1-8(21(33)34)2-27(3-9)19-15(31)13(29)10(43-19)4-41-46(36,37)38/h1-3,6-7,10-11,13-16,19-20,29-32H,4-5H2,(H5-,23,24,25,33,34,36,37,38,39,40)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Topological polar surface area: 350.0
XLogP: -6.0