introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 2-O-methyl-beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is an amino disaccharide and a methyl glycoside.
IUPAC name: N-[(2R,3R,4R,5R,6R)-5-hydroxy-4-[(2S,3S,5S,6R)-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILES: CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)C[C@@H]2OC)[C@H]1N=C(C)O
SELFIES: [C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C@@H1][Ring1][Branch2][O][C][C@H1][Ring2][Ring1][Ring2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C16H29NO9/c1-7-9(20)5-10(22-3)15(24-7)26-14-12(17-8(2)19)16(23-4)25-11(6-18)13(14)21/h7,9-16,18,20-21H,5-6H2,1-4H3,(H,17,19)/t7-,9+,10+,11-,12-,13+,14-,15+,16-/m1/s1
Topological polar surface area: 136.0
XLogP: -1.6
The molecule is a hydroxyalkyl phosphate obtained by monophosphorylation of ethylene glycol. It is a hydroxyalkyl phosphate and a monoalkyl phosphate. It derives from an ethylene glycol.
IUPAC name: 2-hydroxyethyl dihydrogen phosphate
SMILES: O=P(O)(O)OCCO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C][O]
InChI: InChI=1S/C2H7O5P/c3-1-2-7-8(4,5)6/h3H,1-2H2,(H2,4,5,6)
Topological polar surface area: 87.0
XLogP: -2.2
The molecule is a fluorescent dye having an absorption wavelength of 530 nm and an emission wavelength of 550 nm, derived from fluorescein. It has a role as a fluorochrome. It is a xanthene dye, a phosphoramidite and a pivalate ester. It derives from a fluorescein.
IUPAC name: [2',5,5',6-tetrachloro-6'-(2,2-dimethylpropanoyloxy)-7'-[3-[6-[[di(propan-2-yl)amino]-(2-hydroxyethoxy)phosphanyl]oxyhexylamino]-3-oxopropyl]-4'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILES: Cc1c(OC(=O)C(C)(C)C)c(Cl)cc2c1Oc1c(cc(CCC(O)=NCCCCCCOP(OCCO)N(C(C)C)C(C)C)c(OC(=O)C(C)(C)C)c1Cl)C21OC(=O)c2cc(Cl)c(Cl)cc21
SELFIES: [C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][C][=C][Ring1][=C][O][C][=C][Branch2][Branch1][=N][C][=C][Branch2][Ring2][Ring1][C][C][C][Branch1][C][O][=N][C][C][C][C][C][C][O][P][Branch1][Branch1][O][C][C][O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Branch1][Cl][C][Ring2][Ring2][#Branch2][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Ring1][N]
InChI: InChI=1S/C48H61Cl4N2O11P/c1-26(2)54(27(3)4)66(61-21-19-55)60-20-15-13-12-14-18-53-37(56)17-16-29-22-32-42(38(52)41(29)64-45(59)47(9,10)11)62-39-28(5)40(63-44(58)46(6,7)8)36(51)25-33(39)48(32)31-24-35(50)34(49)23-30(31)43(57)65-48/h22-27,55H,12-21H2,1-11H3,(H,53,56)
Topological polar surface area: 159.0
XLogP: 11.2
The molecule is a butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16鈩? with a high boiling point (230鈩?, it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol.
IUPAC name: butane-1,4-diol
SMILES: OCCCCO
SELFIES: [O][C][C][C][C][O]
InChI: InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
Topological polar surface area: 40.5
XLogP: -0.8
The molecule is a methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.
IUPAC name: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)O
SELFIES: [C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C15H27NO11/c1-5(19)16-8-10(21)13(7(4-18)26-14(8)24-2)27-15-12(23)11(22)9(20)6(3-17)25-15/h6-15,17-18,20-23H,3-4H2,1-2H3,(H,16,19)/t6-,7-,8-,9+,10-,11+,12-,13-,14+,15+/m1/s1
Topological polar surface area: 187.0
XLogP: -4.2
The molecule is a tetracyclic triterpenoid that is 4,9-cyclo-9,10-secocholesta-5,24-diene substituted by methyl groups at the 9beta, 10, and 14 positions, and by a hydroxy group at position 1. It derives from a hydride of a cucurbitane.
IUPAC name: (3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C][C][=C][C@@H1][Branch1][=C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][Branch1][C][C][C][C@][Ring1][=N][Branch1][C][C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-16-17-30(8)25-14-12-23-24(13-15-26(31)27(23,4)5)28(25,6)18-19-29(22,30)7/h10,12,21-22,24-26,31H,9,11,13-19H2,1-8H3/t21-,22-,24-,25-,26+,28+,29-,30+/m1/s1
Topological polar surface area: 20.2
XLogP: 9.2
The molecule is a hydroxyisoflavone that is luteone in which the hydroxy group at position 7 is replaced by a methoxy group. It has a role as an EC 1.1.1.21 (aldehyde reductase) inhibitor and a metabolite. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It derives from a luteone. It is a conjugate acid of a 7-O-methylluteone(1-).
IUPAC name: 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methylbut-2-enyl)chromen-4-one
SMILES: COc1cc2occ(-c3ccc(O)cc3O)c(=O)c2c(O)c1CC=C(C)C
SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=Ring1][#C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C21H20O6/c1-11(2)4-6-14-17(26-3)9-18-19(20(14)24)21(25)15(10-27-18)13-7-5-12(22)8-16(13)23/h4-5,7-10,22-24H,6H2,1-3H3
Topological polar surface area: 96.2
XLogP: 4.6
The molecule is a member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of indazoles, a member of triazoles, a secondary carboxamide, a tertiary amino compound and a member of benzenes.
IUPAC name: N-[5-(1-benzyltriazol-4-yl)-1H-indazol-3-yl]-2-(dimethylamino)acetamide
SMILES: CN(C)CC(O)=Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
SELFIES: [C][N][Branch1][C][C][C][C][Branch1][C][O][=N][C][=N][NH1][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C20H21N7O/c1-26(2)13-19(28)21-20-16-10-15(8-9-17(16)22-24-20)18-12-27(25-23-18)11-14-6-4-3-5-7-14/h3-10,12H,11,13H2,1-2H3,(H2,21,22,24,28)
Topological polar surface area: 91.7
XLogP: 2.2
The molecule is a thiazolidinone that is the 5-{[4-(pyridin-4-yl)quinolin-6-yl]methylene} derivative of 1,3-thiazolidine-2,4-dione. A PI3K inhibitor It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an antineoplastic agent. It is a member of quinolines, a member of pyridines and a thiazolidinone.
IUPAC name: (5Z)-5-[(4-pyridin-4-ylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILES: O=C1N=C(O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1
SELFIES: [O][=C][N][=C][Branch1][C][O][/C][=Branch2][Ring1][#Branch2][=C][/C][=C][C][=C][N][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][S][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H11N3O2S/c22-17-16(24-18(23)21-17)10-11-1-2-15-14(9-11)13(5-8-20-15)12-3-6-19-7-4-12/h1-10H,(H,21,22,23)/b16-10-
Topological polar surface area: 97.2
XLogP: 3.0
The molecule is an N-formyl amino acid that is L-tyrosine in which one of the hydrogens of the amino group has been replaced by a formyl group. It has a role as a Saccharomyces cerevisiae metabolite. It is a N-formyl amino acid and a N-acyl-L-tyrosine.
IUPAC name: (2S)-2-formamido-3-(4-hydroxyphenyl)propanoic acid
SMILES: O=C(O)[C@H](Cc1ccc(O)cc1)N=CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][O]
InChI: InChI=1S/C10H11NO4/c12-6-11-9(10(14)15)5-7-1-3-8(13)4-2-7/h1-4,6,9,13H,5H2,(H,11,12)(H,14,15)/t9-/m0/s1
Topological polar surface area: 86.6
XLogP: 0.8
The molecule is tetraanion of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(2R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)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@H1][Branch2][Ring2][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][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/C48H80N7O19P3S/c1-26(30-10-11-31-36-32(13-16-48(30,31)6)47(5)15-12-29(56)20-28(47)21-33(36)57)8-7-9-27(2)45(62)78-19-18-50-35(58)14-17-51-43(61)40(60)46(3,4)23-71-77(68,69)74-76(66,67)70-22-34-39(73-75(63,64)65)38(59)44(72-34)55-25-54-37-41(49)52-24-53-42(37)55/h24-34,36,38-40,44,56-57,59-60H,7-23H2,1-6H3,(H,50,58)(H,51,61)(H,66,67)(H,68,69)(H2,49,52,53)(H2,63,64,65)/p-4/t26-,27-,28+,29-,30-,31+,32+,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 441.0
XLogP: 0.8
The molecule is a glutamyl-L-amino acid that is the N-(L-gamma-glutamyl) derivative of L-leucine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Val(1-).
IUPAC name: (2S)-2-amino-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
SMILES: CC(C)[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-3-6(11)9(14)15/h5-6,8H,3-4,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t6-,8-/m0/s1
Topological polar surface area: 130.0
XLogP: -2.8
The molecule is a lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid A 1-(2-aminoethyl diphosphate); major species at pH 7.3. It is a lipid A oxoanion and a lipid A 1-(2-aminoethyl diphosphate) oxoanion. It is a conjugate base of a lipid A 1-(2-aminoethyl diphosphate).
IUPAC name: [(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[2-azaniumylethoxy(oxido)phosphoryl]oxy-oxidophosphoryl]oxy-3-hydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]methoxy]-5-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-2-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](N=C([O-])C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](OC[C@H]2O[C@H](OP(=O)(O)OP(=O)(O)OCCN)[C@H](N=C([O-])C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@H]1OP(=O)([O-])O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch2][Ring2][Branch1][N][=C][Branch1][C][O-1][C][C@@H1][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch2][#Branch1][Ring2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C@H1][Branch2][Ring1][=Branch1][N][=C][Branch1][C][O-1][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Ring2][Branch1][Ring2][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][#Branch1][=N][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C96H184N3O28P3/c1-7-13-19-25-31-37-38-44-50-56-62-68-86(106)120-80(66-60-54-48-42-35-29-23-17-11-5)74-88(108)124-94-90(99-84(104)73-79(65-59-53-47-41-34-28-22-16-10-4)119-85(105)67-61-55-49-43-36-30-24-18-12-6)95(121-81(75-100)92(94)125-128(110,111)112)117-76-82-91(109)93(123-87(107)72-78(102)64-58-52-46-40-33-27-21-15-9-3)89(96(122-82)126-130(115,116)127-129(113,114)118-70-69-97)98-83(103)71-77(101)63-57-51-45-39-32-26-20-14-8-2/h77-82,89-96,100-102,109H,7-76,97H2,1-6H3,(H,98,103)(H,99,104)(H,113,114)(H,115,116)(H2,110,111,112)/p-3/t77-,78-,79-,80-,81-,82-,89-,90-,91-,92-,93-,94-,95-,96-/m1/s1
Topological polar surface area: 480.0
XLogP: 22.3
The molecule is a leukotriene anion that is the conjugate base of leukotriene E4 obtained by deprotonation of the two carboxy groups and protonation of the cysteinyl alpha-amino group; major species at pH 7.3. It is a leukotriene anion and a dicarboxylic acid monoanion. It is a conjugate base of a 20-oxoleukotriene E4.
IUPAC name: (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanyl-5-hydroxy-20-oxoicosa-7,9,11,14-tetraenoate
SMILES: N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC=O)[C@@H](O)CCCC(=O)[O-])C(=O)O
SELFIES: [N][C@@H1][Branch2][Ring1][P][C][S][C@H1][Branch1][S][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][C][=O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C23H35NO6S/c24-19(23(29)30)18-31-21(20(26)14-13-16-22(27)28)15-11-9-7-5-3-1-2-4-6-8-10-12-17-25/h2-5,7,9,11,15,17,19-21,26H,1,6,8,10,12-14,16,18,24H2,(H,27,28)(H,29,30)/p-1/b4-2-,5-3-,9-7+,15-11+/t19-,20-,21+/m0/s1
Topological polar surface area: 171.0
XLogP: 1.5
The molecule is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 3-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-2-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4cc([O-])c(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O-1][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring2][C][C][C@H1][Ring2][Ring1][Branch2][C@@H1][Ring2][Ring1][N][C][C][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C24H30O9/c1-24-7-6-11-12(14(24)4-5-17(24)26)3-2-10-8-16(15(25)9-13(10)11)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h8-9,11-12,14,18-21,23,25,27-29H,2-7H2,1H3,(H,30,31)/p-1/t11-,12+,14-,18-,19-,20+,21-,23+,24-/m0/s1
Topological polar surface area: 157.0
XLogP: 1.9
The molecule is a tricyclic triterpenoid of the isomalabaricane group. It has a role as an antineoplastic agent and a metabolite. It is a tricyclic triterpenoid, an acetate ester, an enone, an ether and an oxo monocarboxylic acid. It is a conjugate acid of a globostellatate C(1-).
IUPAC name: (3Z,3aS,5aR,6R,7R,9aR,9bS)-7-acetyloxy-3-[(3E,5E,7E)-10-hydroxy-9-methoxy-6,10-dimethylundeca-3,5,7-trien-2-ylidene]-3a,6,9a-trimethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalene-6-carboxylic acid
SMILES: COC(/C=C/C(C)=C/C=C/C(C)=C1\C(=O)C[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]3CC[C@]12C)C(C)(C)O
SELFIES: [C][O][C][Branch2][Branch1][N][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][C][C@H1][C@@][Branch1][C][C][C][C][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][#C][C][C][C@][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1][C][C][Branch1][C][C][Branch1][C][C][O]
InChI: InChI=1S/C33H48O7/c1-20(13-14-26(39-9)30(4,5)38)11-10-12-21(2)28-23(35)19-25-31(6)18-16-27(40-22(3)34)33(8,29(36)37)24(31)15-17-32(25,28)7/h10-14,24-27,38H,15-19H2,1-9H3,(H,36,37)/b12-10+,14-13+,20-11+,28-21+/t24-,25+,26?,27-,31+,32+,33-/m1/s1
Topological polar surface area: 110.0
XLogP: 6.0
The molecule is a carboxylic ester obtained by formal condensation of the carboxy group of octanoic (caprylic) acid with the hydroxy group of 5-bromo-4-chloroindoxyl. It is an octanoate ester, a chloroindole and a bromoindole. It derives from an indoxyl.
IUPAC name: (5-bromo-4-chloro-1H-indol-3-yl) octanoate
SMILES: CCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2]
InChI: InChI=1S/C16H19BrClNO2/c1-2-3-4-5-6-7-14(20)21-13-10-19-12-9-8-11(17)16(18)15(12)13/h8-10,19H,2-7H2,1H3
Topological polar surface area: 42.1
XLogP: 6.1
The molecule is a C5-acylcarnitine in which the acyl group specified is valeroyl. It has a role as a metabolite. It derives from a valeric acid.
IUPAC name: 3-pentanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C12H23NO4/c1-5-6-7-12(16)17-10(8-11(14)15)9-13(2,3)4/h10H,5-9H2,1-4H3
Topological polar surface area: 66.4
XLogP: 1.8
The molecule is a flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of 3',4',5-trihydroxy-3,7-dimethoxyflavone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3',4',5-trihydroxy-3,7-dimethoxyflavone.
IUPAC name: 2-hydroxy-4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)phenolate
SMILES: COc1cc(O)c2c(=O)c(OC)c(-c3ccc([O-])c(O)c3)oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][Ring1][O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][P][=C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C17H14O7/c1-22-9-6-12(20)14-13(7-9)24-16(17(23-2)15(14)21)8-3-4-10(18)11(19)5-8/h3-7,18-20H,1-2H3/p-1
Topological polar surface area: 108.0
XLogP: 3.5
The molecule is a polyamino carboxylic acid, a tetracarboxylic acid and an ethylenediamine derivative. It has a role as a chelator, an antidote and an anticoagulant. It is a conjugate acid of an EDTA(2-).
IUPAC name: 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
SELFIES: [O][=C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
Topological polar surface area: 156.0
XLogP: -5.9
The molecule is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It derives from a suberic acid.
IUPAC name: 2-ethyloctanedioic acid
SMILES: CCC(CCCCCC(=O)O)C(=O)O
SELFIES: [C][C][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18O4/c1-2-8(10(13)14)6-4-3-5-7-9(11)12/h8H,2-7H2,1H3,(H,11,12)(H,13,14)
Topological polar surface area: 74.6
XLogP: 2.0
The molecule is a monocarboxylic acid anion resulting from deprotonation of the carboxy group of haloxyfop-P. It is a conjugate base of a haloxyfop-P. It is an enantiomer of a (S)-haloxyfop(1-).
IUPAC name: (2R)-2-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenoxy]propanoate
SMILES: C[C@@H](Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)[O-]
SELFIES: [C][C@@H1][Branch2][Ring2][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/p-1/t8-/m1/s1
Topological polar surface area: 71.5
XLogP: 4.8
The molecule is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a docosanoic acid and a sphinga-4E,14Z-dienine.
IUPAC name: N-[(2S,3R,4E,14Z)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,14-dien-2-yl]docosanamide
SMILES: CCC/C=C\CCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)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][Branch2][Ring1][=Branch1][C][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h8,10,33,35,39-41,43-46,48-49,51-53H,3-7,9,11-32,34,36-38H2,1-2H3,(H,47,50)/b10-8-,35-33+/t39-,40+,41+,43-,44-,45+,46+/m0/s1
Topological polar surface area: 149.0
XLogP: 13.6
The molecule is an organic heterotricyclic compound that is 2,3-dihydro-9H-[1,4]dioxino[2,3-h]chromen-9-one substituted by 4-hydroxy-3-methoxy phenyl group at position 3, a hydroxymethyl group at position 2 and a methoxy group at position 5 (the 2R,3R stereoisomer). It exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent. It is a delta-lactone, an aromatic ether, an organic heterotricyclic compound, a member of phenols and a primary alcohol.
IUPAC name: (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
SMILES: COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=C][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][=N][O][C@@H1][Ring1][P][C][O][=C][C][=C][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H18O8/c1-24-13-7-10(3-5-12(13)22)17-15(9-21)26-20-18-11(4-6-16(23)27-18)8-14(25-2)19(20)28-17/h3-8,15,17,21-22H,9H2,1-2H3/t15-,17-/m1/s1
Topological polar surface area: 104.0
XLogP: 2.1