introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a bisphenol that is methane in which two of the hydrogens have been replaced by 4-hydroxyphenyl groups. It has a role as an environmental food contaminant and a xenoestrogen. It is a diarylmethane and a bisphenol.
IUPAC name: 4-[(4-hydroxyphenyl)methyl]phenol
SMILES: Oc1ccc(Cc2ccc(O)cc2)cc1
SELFIES: [O][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring1][=C]
InChI: InChI=1S/C13H12O2/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h1-8,14-15H,9H2
Topological polar surface area: 40.5
XLogP: 2.9
The molecule is conjugate base of D-nopaline in which the three carboxy groups are anionic and the secondary amino and guanidino groups are cationic; major species at pH 7.3. It is a conjugate base of a D-nopaline.
IUPAC name: (2R)-2-[[(1S)-1-carboxylato-4-(diaminomethylideneazaniumyl)butyl]azaniumyl]pentanedioate
SMILES: N=C(N)NCCC[C@H](N[C@H](CCC(=O)[O-])C(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][P][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/p-1/t6-,7+/m0/s1
Topological polar surface area: 203.0
XLogP: -2.3
The molecule is a C-nitro compound isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent and an immunosuppressive agent. It is a C-nitro compound, a hydroxamic acid and a primary amino compound.
IUPAC name: N'-(5-aminopentyl)-N'-hydroxy-N-[5-[hydroxy-[4-(5-nitropentylamino)-4-oxobutanoyl]amino]pentyl]butanediamide
SMILES: NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCC[N+](=O)[O-]
SELFIES: [N][C][C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C23H44N6O8/c24-14-4-1-7-17-27(34)22(32)12-10-20(30)25-15-5-2-8-18-28(35)23(33)13-11-21(31)26-16-6-3-9-19-29(36)37/h34-35H,1-19,24H2,(H,25,30)(H,26,31)
Topological polar surface area: 211.0
XLogP: -1.3
The molecule is conjugate base of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid; major species at pH 7.3. It is a conjugate base of a 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid.
IUPAC name: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILES: C[C@H](CCC(=O)[O-])[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(=O)[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][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][=Branch1][C][=O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-19,22,25-26H,4-12H2,1-3H3,(H,28,29)/p-1/t13-,14+,15-,16-,17+,18+,19-,22+,23+,24-/m1/s1
Topological polar surface area: 97.7
XLogP: 3.9
The molecule is an N-hydroxy-L-polyhomomethioninate that is the conjugate base of N-hydroxy-L-pentahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-hydroxy-L-polyhomomethioninate and a N-hydroxypentahomomethioninate. It is a conjugate base of a N-hydroxy-L-pentahomomethionine.
IUPAC name: (2S)-2-(hydroxyamino)-9-methylsulfanylnonanoate
SMILES: CSCCCCCCC[C@H](NO)C(=O)[O-]
SELFIES: [C][S][C][C][C][C][C][C][C][C@H1][Branch1][Ring1][N][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H21NO3S/c1-15-8-6-4-2-3-5-7-9(11-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/p-1/t9-/m0/s1
Topological polar surface area: 97.7
XLogP: 0.5
The molecule is a quinolinemonocarboxylic acid that is quinoline-8-carboxylic acid carrying additional methyl and chloro substituents at positions 3 and 7 respectively. A residual herbicide used to control broad-leaved weeds on a range of crops including cereals, rape and beet. It has a role as a herbicide, an environmental contaminant and a synthetic auxin. It is a quinolinemonocarboxylic acid and an organochlorine compound.
IUPAC name: 7-chloro-3-methylquinoline-8-carboxylic acid
SMILES: Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
SELFIES: [C][C][=C][N][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch2][=C][Ring1][=C]
InChI: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)
Topological polar surface area: 50.2
XLogP: 2.7
The molecule is a monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has a role as a prodrug, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug and a non-narcotic analgesic.
IUPAC name: 2-(2-amino-3-benzoylphenyl)acetamide
SMILES: N=C(O)Cc1cccc(C(=O)c2ccccc2)c1N
SELFIES: [N][=C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N]
InChI: InChI=1S/C15H14N2O2/c16-13(18)9-11-7-4-8-12(14(11)17)15(19)10-5-2-1-3-6-10/h1-8H,9,17H2,(H2,16,18)
Topological polar surface area: 86.2
XLogP: 1.9
The molecule is a biphenylyltetrazole where a 1,1'-biphenyl group is attached at the 5-position and has an additional trisubstituted imidazol-1-ylmethyl group at the 4'-position It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an endothelin receptor antagonist and an anti-arrhythmia drug. It is a biphenylyltetrazole and a member of imidazoles. It is a conjugate acid of a losartan(1-).
IUPAC name: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
SMILES: CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
SELFIES: [C][C][C][C][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][O][N][Ring1][Branch2][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][P]
InChI: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)
Topological polar surface area: 92.5
XLogP: 4.3
The molecule is an indol-3-yl carboxylic acid anion resulting from the deprotonation of the carboxy group of 2-hydroxy-(indol-3-yl)acetic acid. This is a very minor tautomer; the major tautomer is the corresponding oxindole. It is a conjugate base of a 2-hydroxy-(indol-3-yl)acetic acid.
IUPAC name: 2-(2-hydroxy-1H-indol-3-yl)acetate
SMILES: O=C([O-])Cc1c(O)[nH]c2ccccc12
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][Branch1][C][O][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H9NO3/c12-9(13)5-7-6-3-1-2-4-8(6)11-10(7)14/h1-4,11,14H,5H2,(H,12,13)/p-1
Topological polar surface area: 76.2
XLogP: 2.1
The molecule is an L-lysine derivative that is the L-enantiomer of homoarginine. It has a role as an EC 3.1.3.1 (alkaline phosphatase) inhibitor, a human metabolite, a xenobiotic metabolite, a rat metabolite and a biomarker. It is a L-lysine derivative, a non-proteinogenic L-alpha-amino acid and a homoarginine. It is a conjugate base of a L-homoarginine(1+).
IUPAC name: (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
SMILES: N=C(N)NCCCC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H16N4O2/c8-5(6(12)13)3-1-2-4-11-7(9)10/h5H,1-4,8H2,(H,12,13)(H4,9,10,11)/t5-/m0/s1
Topological polar surface area: 128.0
XLogP: -3.7
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 1,4-dihydroxy-2-naphthoic acid. It has a role as an Escherichia coli metabolite. It is an acyl-CoA and a naphthohydroquinone. It derives from a 1,4-dihydroxy-2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoyl-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] 1,4-dihydroxynaphthalene-2-carbothioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1cc(O)c2ccccc2c1O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O]
InChI: InChI=1S/C32H42N7O19P3S/c1-32(2,26(44)29(45)35-8-7-21(41)34-9-10-62-31(46)18-11-19(40)16-5-3-4-6-17(16)23(18)42)13-55-61(52,53)58-60(50,51)54-12-20-25(57-59(47,48)49)24(43)30(56-20)39-15-38-22-27(33)36-14-37-28(22)39/h3-6,11,14-15,20,24-26,30,40,42-44H,7-10,12-13H2,1-2H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 429.0
XLogP: -2.9
The molecule is any mixture of complex, colloidal, macromolecular plant galacturonans containing a large proportion of D-galactopyranosyluronic acid residues in alpha-(1->4) linkage, the carboxy groups of which may be esterified to varying degrees by methyl groups or be partially or completely converted into salts. The structure shown is that of the parent polygalacturonan. It has a role as an antidiarrhoeal drug, a food stabiliser, a food emulsifier, a food thickening agent, a food gelling agent, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a pectate.
IUPAC name: (2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
Topological polar surface area: 127.0
XLogP: -2.3
The molecule is an anthracenetriol that is anthracene substituted by hydroxy groups at positions 1, 8 and 9. It is a tautomer of an anthralin.
IUPAC name: anthracene-1,8,9-triol
SMILES: Oc1cccc2cc3cccc(O)c3c(O)c12
SELFIES: [O][C][=C][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring1][S][Ring1][N]
InChI: InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-7,15-17H
Topological polar surface area: 60.7
XLogP: 3.9
The molecule is an anthocyanin cation consisting of delphinidin having a beta-D-glucosyl residue attached at the 3-hydroxy position. It has a role as a plant metabolite. It is a beta-D-glucoside and an anthocyanin cation. It derives from a delphinidin. It is a conjugate acid of a delphinidin 3-O-beta-D-glucoside betaine.
IUPAC name: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][Branch1][C][O][=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/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
Topological polar surface area: 202.0
The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hydroxyversicolorone(1-).
IUPAC name: (2S,3S)-2,4,6,8-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[2,3-f][1]benzofuran-5,10-dione
SMILES: CC(=O)CC[C@H]1c2c(cc3c(c2O)C(=O)c2c(O)cc(O)cc2C3=O)O[C@@H]1O
SELFIES: [C][C][=Branch1][C][=O][C][C][C@H1][C][=C][Branch2][Ring1][S][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][#C][=O][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(28-20(9)27)6-11-16(19(15)26)18(25)14-10(17(11)24)4-8(22)5-12(14)23/h4-6,9,20,22-23,26-27H,2-3H2,1H3/t9-,20-/m0/s1
Topological polar surface area: 141.0
XLogP: 1.6
The molecule is an acyl-CoA oxoanion that is the pentaanion of (S)-3-hydroxyoctanedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxyoctanedioyl-CoA.
IUPAC name: (6S)-8-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonatooxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-6-hydroxy-8-oxooctanoate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)C[C@@H](O)CCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C29H48N7O20P3S/c1-29(2,24(43)27(44)32-8-7-18(38)31-9-10-60-20(41)11-16(37)5-3-4-6-19(39)40)13-53-59(50,51)56-58(48,49)52-12-17-23(55-57(45,46)47)22(42)28(54-17)36-15-35-21-25(30)33-14-34-26(21)36/h14-17,22-24,28,37,42-43H,3-13H2,1-2H3,(H,31,38)(H,32,44)(H,39,40)(H,48,49)(H,50,51)(H2,30,33,34)(H2,45,46,47)/p-5/t16-,17+,22+,23+,24-,28+/m0/s1
Topological polar surface area: 461.0
XLogP: -5.4
The molecule is an organic heterotetracyclic compound that is 1,4,5,6,7,8-hexahydro-2H-3,6-ethanoazonino[5,4-b]indole in which position 5 is substituted by an ethylidene group and position 7S is substituted by a methoxycarbonyl group. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a bridged compound. It is a conjugate base of a (16S)-deshydroxymethyl-stemmadenine(1+).
IUPAC name: methyl (1R,2S,16E)-16-ethylidene-4,14-diazatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9-tetraene-2-carboxylate
SMILES: C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H](C(=O)OC)[C@H]1CC2
SELFIES: [C][/C][=C][/C][N][C][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-10-8-14(13)18(20(23)24-2)19-16(9-11-22)15-6-4-5-7-17(15)21-19/h3-7,14,18,21H,8-12H2,1-2H3/b13-3-/t14-,18-/m0/s1
Topological polar surface area: 45.3
XLogP: 2.7
The molecule is a tricarboxylic acid monoanion. It is a conjugate base of an isocitric acid. It is a conjugate acid of an isocitrate(2-).
IUPAC name: hydron;1-hydroxypropane-1,2,3-tricarboxylate
SMILES: O=C([O-])CC(C(=O)O)C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/p-1
Topological polar surface area: 141.0
The molecule is the N-carbamoyl derivative of sarcosine. It derives from a member of N-methylglycines. It is a conjugate acid of a N-carbamoylsarcosinate.
IUPAC name: 2-[carbamoyl(methyl)amino]acetic acid
SMILES: CN(CC(=O)O)C(=N)O
SELFIES: [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C4H8N2O3/c1-6(4(5)9)2-3(7)8/h2H2,1H3,(H2,5,9)(H,7,8)
Topological polar surface area: 83.6
XLogP: -1.3
The molecule is a monocarboxylic acid. It has a role as an antifibrinolytic drug and a hematologic agent. It derives from a cyclohexanecarboxylic acid.
IUPAC name: 4-(aminomethyl)cyclohexane-1-carboxylic acid
SMILES: NCC1CCC(C(=O)O)CC1
SELFIES: [N][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C8H15NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h6-7H,1-5,9H2,(H,10,11)
Topological polar surface area: 63.3
XLogP: -2.0
The molecule is a member of the class of asterriquinones that is asterriquinone in which the hydrogens of both of the hydroxy groups have replaced by methyl groups.
IUPAC name: 2,5-dimethoxy-3,6-bis[1-(2-methylbut-3-en-2-yl)indol-3-yl]cyclohexa-2,5-diene-1,4-dione
SMILES: C=CC(C)(C)n1cc(C2=C(OC)C(=O)C(c3cn(C(C)(C)C=C)c4ccccc34)=C(OC)C2=O)c2ccccc21
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][P][C][=C][Branch1][Ring1][O][C][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=C][Branch1][Ring1][O][C][C][Ring2][Ring1][=Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1]
InChI: InChI=1S/C34H34N2O4/c1-9-33(3,4)35-19-23(21-15-11-13-17-25(21)35)27-29(37)32(40-8)28(30(38)31(27)39-7)24-20-36(34(5,6)10-2)26-18-14-12-16-22(24)26/h9-20H,1-2H2,3-8H3
Topological polar surface area: 62.5
XLogP: 6.5
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(12Z,15Z,18Z,21Z,24Z,27Z)-3-oxotriaconta-12,15,18,21,24,27-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=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][=C][\C][/C][=C][\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-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/C51H80N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-39(59)34-42(61)80-33-32-53-41(60)30-31-54-49(64)46(63)51(2,3)36-73-79(70,71)76-78(68,69)72-35-40-45(75-77(65,66)67)44(62)50(74-40)58-38-57-43-47(52)55-37-56-48(43)58/h5-6,8-9,11-12,14-15,17-18,20-21,37-38,40,44-46,50,62-63H,4,7,10,13,16,19,22-36H2,1-3H3,(H,53,60)(H,54,64)(H,68,69)(H,70,71)(H2,52,55,56)(H2,65,66,67)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t40-,44-,45-,46+,50-/m1/s1
Topological polar surface area: 417.0
XLogP: 3.3
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-firefly luciferin. It derives from an ent-Photinus luciferin. It is a conjugate acid of a L-firefly luciferyl-CoA(3-).
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] (4S)-2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbothioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)[C@@H]1CSC(c2nc3ccc(O)cc3s2)=N1
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C@@H1][C][S][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=N][Ring1][#C]
InChI: InChI=1S/C32H42N9O18P3S3/c1-32(2,24(45)27(46)35-6-5-20(43)34-7-8-63-31(47)17-11-64-28(40-17)29-39-16-4-3-15(42)9-19(16)65-29)12-56-62(53,54)59-61(51,52)55-10-18-23(58-60(48,49)50)22(44)30(57-18)41-14-38-21-25(33)36-13-37-26(21)41/h3-4,9,13-14,17-18,22-24,30,42,44-45H,5-8,10-12H2,1-2H3,(H,34,43)(H,35,46)(H,51,52)(H,53,54)(H2,33,36,37)(H2,48,49,50)/t17-,18+,22+,23+,24-,30+/m0/s1
Topological polar surface area: 488.0
XLogP: -3.2
The molecule is a furoic acid having the carboxylic acid group located at position 2. It has a role as an inhibitor, a human xenobiotic metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a bacterial xenobiotic metabolite. It is a conjugate acid of a 2-furoate.
IUPAC name: furan-2-carboxylic acid
SMILES: O=C(O)c1ccco1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1]
InChI: InChI=1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Topological polar surface area: 50.4
XLogP: 0.5
The molecule is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 3, 4 and 27 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 3beta-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
IUPAC name: (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILES: CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
SELFIES: [C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][Ring2][Ring2][C]
InChI: InChI=1S/C28H40O7/c1-13-9-21(34-25(33)16(13)12-29)14(2)17-5-6-18-15-10-23-28(35-23)24(32)20(30)11-22(31)27(28,4)19(15)7-8-26(17,18)3/h14-15,17-21,23-24,29-30,32H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20-,21+,23+,24-,26+,27-,28-/m0/s1
Topological polar surface area: 117.0
XLogP: 2.8
The molecule is an L-lysine derivative that is L-lysine in which one of the hydrogens attached to N(6) is substituted by a methyl group. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a N(6)-methyl-L-lysinium(1+).
IUPAC name: (2S)-2-amino-6-(methylamino)hexanoic acid
SMILES: CNCCCC[C@H](N)C(=O)O
SELFIES: [C][N][C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
Topological polar surface area: 75.4
XLogP: -2.5