introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a ribose monophosphate and a N-glycosyl compound. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a N(1)-(5-phospho-D-ribosyl)glycinamide(1-).
IUPAC name: [(2R,3S,4R)-5-[(2-aminoacetyl)amino]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: NCC(O)=NC1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][C][Branch1][C][O][=N][C][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]
InChI: InChI=1S/C7H15N2O8P/c8-1-4(10)9-7-6(12)5(11)3(17-7)2-16-18(13,14)15/h3,5-7,11-12H,1-2,8H2,(H,9,10)(H2,13,14,15)/t3-,5-,6-,7?/m1/s1
Topological polar surface area: 172.0
XLogP: -6.8
The molecule is a member of the class of 4-pyridones that is pyridin-4(1H)-one substituted at positions 1 and 2 by methyl groups and at position 3 by a hydroxy group. A lipid-soluble iron-chelator used for treatment of thalassaemia. It has a role as an iron chelator and a protective agent.
IUPAC name: 3-hydroxy-1,2-dimethylpyridin-4-one
SMILES: Cc1c(O)c(=O)ccn1C
SELFIES: [C][C][=C][Branch1][C][O][C][=Branch1][C][=O][C][=C][N][Ring1][Branch2][C]
InChI: InChI=1S/C7H9NO2/c1-5-7(10)6(9)3-4-8(5)2/h3-4,10H,1-2H3
Topological polar surface area: 40.5
XLogP: 0.5
The molecule is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as an antiemetic, a neurokinin-1 receptor antagonist and a prodrug. It is a member of morpholines, a member of triazoles, a cyclic acetal, a phosphoramide and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).
IUPAC name: [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
SMILES: C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
SELFIES: [C][C@@H1][Branch2][Ring2][=N][O][C@H1][O][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][NH1][Ring1][#Branch2][C@H1][Ring1][P][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C]
InChI: InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
Topological polar surface area: 124.0
XLogP: 1.0
The molecule is a linear amino trisaccharide consisting of beta-D-glucose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position.
IUPAC name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@@H1][Branch2][Ring2][#Branch2][O][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Ring2][Ring1][Branch1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(25)21-9-12(28)10(26)6(2-22)34-19(9)37-17-11(27)7(3-23)35-20(15(17)31)36-16-8(4-24)33-18(32)14(30)13(16)29/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10+,11+,12-,13-,14-,15-,16-,17+,18-,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.3
The molecule is zwitterionic form of carnosine. It is a conjugate acid of a carnosinate. It is a tautomer of a carnosine.
IUPAC name: (2S)-2-(3-azaniumylpropanoylamino)-3-(1H-imidazol-5-yl)propanoate
SMILES: NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
Topological polar surface area: 126.0
XLogP: -3.3
The molecule is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a carcinogenic agent, a genotoxin, a Jacobaea metabolite, a mutagen, a rat metabolite and a human xenobiotic metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide, a primary alcohol and a diol. It derives from a riddelliine.
IUPAC name: (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-14-oxido-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
SMILES: C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@@]1(O)CO)[C@H]23
SELFIES: [C][=C][C][/C][=Branch1][Ring1][=C][/C][C][=Branch1][C][=O][O][C@@H1][C][C][N+1][Branch1][C][O-1][C][C][=C][Branch1][S][C][O][C][=Branch1][C][=O][C@@][Ring2][Ring1][Branch1][Branch1][C][O][C][O][C@H1][Ring1][P][Ring1][=C]
InChI: InChI=1S/C18H23NO7/c1-3-12-8-11(2)18(23,10-20)17(22)25-9-13-4-6-19(24)7-5-14(15(13)19)26-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-,19?/m1/s1
Topological polar surface area: 111.0
XLogP: -0.4
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-3-oxotetradecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-3-oxotetradecenoyl-CoA(4-).
IUPAC name: S-[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]ethyl] (Z)-3-oxotetradec-5-enethioate
SMILES: CCCCCCCC/C=C\CC(=O)CC(=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][=Branch1][C][=O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C35H58N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h11-12,21-22,24,28-30,34,46-47H,4-10,13-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/b12-11-/t24-,28-,29-,30+,34-/m1/s1
Topological polar surface area: 406.0
XLogP: -1.1
The molecule is a sesquiterpenoid commonly found in potatoes. It has a role as a plant metabolite. It is a sesquiterpenoid, an acetate ester, an organic heterotricyclic compound and a cyclic ether.
IUPAC name: 2-[(3aR,5aS,8R,9aR)-3a,5a-dimethyl-6,7,8,9-tetrahydro-5H-furo[2,3-i][2]benzofuran-8-yl]propan-2-yl acetate
SMILES: CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CO[C@]3(C)C=CO[C@]23C1
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C@@][Branch1][C][C][C][O][C@][Branch1][C][C][C][=C][O][C@][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C]
InChI: InChI=1S/C17H26O4/c1-12(18)21-14(2,3)13-6-7-15(4)11-20-16(5)8-9-19-17(15,16)10-13/h8-9,13H,6-7,10-11H2,1-5H3/t13-,15+,16-,17-/m1/s1
Topological polar surface area: 44.8
XLogP: 2.3
The molecule is a 5-carbon, bis-unsaturated, alpha-hydroxy fatty acid metabolite of the proteobacterium substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA). It is a 2-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid. It derives from a penta-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxypenta-2,4-dienoate. It is a tautomer of a 2-oxopent-4-enoic acid.
IUPAC name: (2Z)-2-hydroxypenta-2,4-dienoic acid
SMILES: C=C/C=C(\O)C(=O)O
SELFIES: [C][=C][/C][=C][Branch1][C][\O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O3/c1-2-3-4(6)5(7)8/h2-3,6H,1H2,(H,7,8)/b4-3-
Topological polar surface area: 57.5
XLogP: 0.9
The molecule is a beta-L-fucoside that is beta-L-fucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a beta-L-fucoside and a C-nitro compound. It derives from a 4-nitrophenol.
IUPAC name: (2S,3S,4R,5S,6R)-2-methyl-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][C][O]
InChI: InChI=1S/C12H15NO7/c1-6-9(14)10(15)11(16)12(19-6)20-8-4-2-7(3-5-8)13(17)18/h2-6,9-12,14-16H,1H3/t6-,9+,10+,11-,12+/m0/s1
Topological polar surface area: 125.0
XLogP: 0.1
The molecule is an organic heteropentacyclic compound that is (5R)-5-ethyl-5-hydroxy-8-(quinolin-3-ylmethyl)-1,4,5,8-tetrahydrooxepino[3,4-c]pyridine-3,9-dione in which position 7 of the oxepinopyridine group has been joined to position 2 of the quinoline ring by a single bond. A semisynthetic analogue of camptothecin, it is an inhibitor of topoisomerase I. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, an epsilon-lactone, an organonitrogen heterocyclic compound and a tertiary alcohol.
IUPAC name: (20R)-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
SMILES: CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
SELFIES: [C][C][C@@][Branch1][C][O][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][=Branch2][C][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring1][#C]
InChI: InChI=1S/C21H18N2O4/c1-2-21(26)9-18(24)27-11-14-15(21)8-17-19-13(10-23(17)20(14)25)7-12-5-3-4-6-16(12)22-19/h3-8,26H,2,9-11H2,1H3/t21-/m1/s1
Topological polar surface area: 79.7
XLogP: 0.7
The molecule is the conjugate base of guanosine 3',5'-cyclic phosphate arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 3',5'-cyclic GMP.
IUPAC name: 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-1H-purin-6-one
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring1][Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/p-1/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 173.0
XLogP: -3.5
The molecule is a 4-(1-hydroxy-2-{[4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl)phenol in which the carbon bearing the hydroxy group has S configuration while the remaining stereocentre has R configuration. It is an enantiomer of a 4-[(1R)-1-hydroxy-2-{[(2S)-4-(4-hydroxyphenyl)butan-2-yl]amino}ethyl]phenol.
IUPAC name: 4-[(3R)-3-[[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
SMILES: C[C@H](CCc1ccc(O)cc1)NC[C@@H](O)c1ccc(O)cc1
SELFIES: [C][C@H1][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H23NO3/c1-13(2-3-14-4-8-16(20)9-5-14)19-12-18(22)15-6-10-17(21)11-7-15/h4-11,13,18-22H,2-3,12H2,1H3/t13-,18-/m1/s1
Topological polar surface area: 72.7
XLogP: 2.7
The molecule is a linear heptasaccharide derivative comprising a fucose residue linked alpha(1->2) to a chain of three beta(1->3)-linked galactosyl-(1->4)-N-acetylglucosamine units. It has a role as an epitope. It is a heptasaccharide derivative and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch2][S][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch1][=Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Branch1][P][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#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][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][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][=N][O][C@H1][Branch1][C][O][C@H1][Ring2][Branch1][Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][=Branch1][=Branch1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][P][O]
InChI: InChI=1S/C48H81N3O35/c1-11-24(61)31(68)33(70)45(74-11)86-41-32(69)25(62)15(5-52)78-48(41)83-38-20(10-57)80-44(23(30(38)67)51-14(4)60)85-40-27(64)17(7-54)77-47(35(40)72)82-37-19(9-56)79-43(22(29(37)66)50-13(3)59)84-39-26(63)16(6-53)76-46(34(39)71)81-36-18(8-55)75-42(73)21(28(36)65)49-12(2)58/h11,15-48,52-57,61-73H,5-10H2,1-4H3,(H,49,58)(H,50,59)(H,51,60)/t11-,15+,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47-,48-/m0/s1
Topological polar surface area: 592.0
XLogP: -13.3
The molecule is a benzoate ester. It derives from an o-orsellinic acid. It is a conjugate acid of an o-orsellinate depsidate(1-).
IUPAC name: 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoic acid
SMILES: Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O
SELFIES: [C][C][=C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
Topological polar surface area: 124.0
XLogP: 3.6
The molecule is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of mesaconic acid. It has a role as a human metabolite. It derives from a mesaconic acid. It is a conjugate acid of a mesaconyl-CoA(5-).
IUPAC name: (E)-4-[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]-3-methyl-4-oxobut-2-enoic acid
SMILES: C/C(=C\C(=O)O)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][=Branch1][#Branch1][=C][\C][=Branch1][C][=O][O][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C26H40N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h8,11-12,14,18-20,24,37-38H,4-7,9-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/b13-8+/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 426.0
XLogP: -5.5
The molecule is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 1 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
IUPAC name: (6R)-3-hydroperoxy-3-methyl-6-prop-1-en-2-ylcyclohexene
SMILES: C=C(C)[C@H]1C=CC(C)(OO)CC1
SELFIES: [C][=C][Branch1][C][C][C@H1][C][=C][C][Branch1][C][C][Branch1][Ring1][O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C10H16O2/c1-8(2)9-4-6-10(3,12-11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10?/m0/s1
Topological polar surface area: 29.5
XLogP: 2.4
The molecule is the D-enantiomer of argininium(1+). It has a role as a human metabolite. It is a conjugate base of a D-argininium(2+). It is a conjugate acid of a D-arginine. It is an enantiomer of a L-argininium(1+).
IUPAC name: (2R)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoate
SMILES: N=C(N)NCCC[C@@H]([NH3+])C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m1/s1
Topological polar surface area: 134.0
XLogP: -3.5
The molecule is a medium-chain oxo-fatty acid that is the 9-oxo derivative of nonanoic acid. It has a role as an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an aldehydic acid, an omega-oxo fatty acid and a medium-chain fatty acid. It derives from a nonanoic acid. It is a conjugate acid of a 9-oxononanoate.
IUPAC name: 9-oxononanoic acid
SMILES: O=CCCCCCCCC(=O)O
SELFIES: [O][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)
Topological polar surface area: 54.4
XLogP: 1.5
The molecule is a carboxyalkyl phosphate that is octadecanoic acid carrying a phosphonooxy substituent at position 12. It derives from an octadecanoic acid. It is a conjugate acid of a 12-(phosphonooxy)octadecanoate(3-).
IUPAC name: 12-phosphonooxyoctadecanoic acid
SMILES: CCCCCCC(CCCCCCCCCCC(=O)O)OP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][S][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H37O6P/c1-2-3-4-11-14-17(24-25(21,22)23)15-12-9-7-5-6-8-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H2,21,22,23)
Topological polar surface area: 104.0
XLogP: 5.2
The molecule is a member of the class of oxadiazoles that is 1,2,3-oxadiazole carrying phenyl and thioxo substituents at positions 3 and 5 respectively. It is an organic cation, an oxadiazole and a thiocarbonyl compound.
IUPAC name: 3-phenyl-2H-oxadiazol-3-ium-5-thione
SMILES: S=c1c[n+](-c2ccccc2)[nH]o1
SELFIES: [S][=C][C][=N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][O][Ring1][O]
InChI: InChI=1S/C8H6N2OS/c12-8-6-10(9-11-8)7-4-2-1-3-5-7/h1-6H/p+1
Topological polar surface area: 56.4
XLogP: 2.5
The molecule is a dicarboxylic acid diamide comprising suberic (octanedioic) acid coupled to aniline and hydroxylamine. A histone deacetylase inhibitor, it is marketed under the name Zolinza for the treatment of cutaneous T cell lymphoma (CTCL). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a hydroxamic acid and a dicarboxylic acid diamide. It derives from a suberic acid, a hydroxylamine and an aniline.
IUPAC name: N'-hydroxy-N-phenyloctanediamide
SMILES: ON=C(O)CCCCCCC(O)=Nc1ccccc1
SELFIES: [O][N][=C][Branch1][C][O][C][C][C][C][C][C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
Topological polar surface area: 78.4
XLogP: 1.9
The molecule is a cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. It has a role as a mouse metabolite. It derives from a cob(III)yrinic acid a,c diamide. It is a conjugate acid of an adenosylcob(III)yrinate a,c-diamide(4-).
IUPAC name: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyloxolane-3,4-diol;3-[(1R,2S,3S,5Z,7S,8S,10Z,13S,15Z,17R,18R,19R)-2,7-bis(2-amino-2-oxoethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-8,13,18,19-tetrahydro-3H-corrin-24-id-8-yl]propanoic acid;cobalt(3+)
SMILES: CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=O)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=O)O)[C@@](C)(CC([NH-])=O)[C@@H]3CCC(=O)O)C(C)(C)[C@@H]2CCC(=O)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co+3]
SELFIES: [C][C][=C][N][=C][Branch2][#Branch1][=C][C][=C][N][=C][Branch2][Branch1][S][C][Branch1][C][C][=C][N][C@@][Branch1][C][C][Branch2][Ring1][N][C@@H1][N][=C][Ring1][P][C@][Branch1][C][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][Ring1][O][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C@@H1][Ring2][Ring1][#Branch2][C][C][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][NH1-1][=O][C@@H1][Ring2][Ring2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Branch1][Branch2][C][C][C][=Branch1][C][=O][O].[CH2-1][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].[Co+3]
InChI: InChI=1S/C45H62N6O12.C10H12N5O3.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;-1;+3/p-1/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1
Topological polar surface area: 430.0
The molecule is a tripeptide composed of one L-tyrosine and two glycine residues joined in sequence. It has a role as a metabolite.
IUPAC name: 2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetic acid
SMILES: N[C@@H](Cc1ccc(O)cc1)C(O)=NCC(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,17H,5-7,14H2,(H,15,18)(H,16,21)(H,19,20)/t10-/m0/s1
Topological polar surface area: 142.0
XLogP: -3.5