introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a primary alcohol.
IUPAC name: (4R,7R,10S,13S,15Z,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-15-(hydroxymethyl)-4-(4-hydroxyphenyl)-8,10,13,17,19-pentamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: C[C@@H]1N=C(O)[C@@H](C)C/C(CO)=C/[C@H](C)C[C@H](C)OC(=O)C[C@H](c2ccc(O)cc2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C1=O
SELFIES: [C][C@@H1][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][/C][Branch1][Ring1][C][O][=C][/C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring2][=C][=O]
InChI: InChI=1S/C36H45BrN4O7/c1-20-14-22(3)48-32(44)18-30(25-10-12-26(43)13-11-25)40-35(46)31(17-28-27-8-6-7-9-29(27)39-33(28)37)41(5)36(47)23(4)38-34(45)21(2)16-24(15-20)19-42/h6-13,15,20-23,30-31,39,42-43H,14,16-19H2,1-5H3,(H,38,45)(H,40,46)/b24-15-/t20-,21+,22+,23+,30-,31-/m1/s1
Topological polar surface area: 161.0
XLogP: 4.4
The molecule is a steroid comprising androstane having a C=C double bond at the 16(17)-position. It derives from a hydride of an androstane.
IUPAC name: (8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILES: C[C@@]12C=CC[C@H]1[C@@H]1CCC3CCCC[C@]3(C)[C@H]1CC2
SELFIES: [C][C@@][C][=C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][C][C][C][C][C@][Ring1][=Branch1][Branch1][C][C][C@H1][Ring1][O][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C19H30/c1-18-11-5-7-16(18)15-9-8-14-6-3-4-12-19(14,2)17(15)10-13-18/h5,11,14-17H,3-4,6-10,12-13H2,1-2H3/t14?,15-,16-,17-,18-,19-/m0/s1
Topological polar surface area: 0.0
XLogP: 7.1
The molecule is a one-carbon compound and a pseudohalogen oxoacid. It is a conjugate acid of a cyanate. It is a tautomer of an isocyanic acid.
IUPAC name: cyanic acid
SMILES: N#CO
SELFIES: [N][#C][O]
InChI: InChI=1S/CHNO/c2-1-3/h3H
Topological polar surface area: 44.0
XLogP: 0.1
The molecule is a singly-charged organic cation obtained by protonation of gevotroline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a gevotroline.
IUPAC name: 8-fluoro-2-(3-pyridin-3-ylpropyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole;hydron
SMILES: Fc1ccc2[nH]c3c(c2c1)CN(CCCc1ccc[nH+]c1)CC3
SELFIES: [F][C][=C][C][=C][NH1][C][=C][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][N][Branch1][N][C][C][C][C][=C][C][=C][NH1+1][=C][Ring1][=Branch1][C][C][Ring1][P]
InChI: InChI=1S/C19H20FN3/c20-15-5-6-18-16(11-15)17-13-23(10-7-19(17)22-18)9-2-4-14-3-1-8-21-12-14/h1,3,5-6,8,11-12,22H,2,4,7,9-10,13H2/p+1
Topological polar surface area: 31.9
The molecule is a macrodiolide that is isolated from several bacteria including Streptomyces violaceoniger and other soil actinomycetes. It has a role as a bacterial metabolite, an antifungal agent and an autophagy inhibitor. It is a lactol, a monosaccharide derivative and a macrodiolide.
IUPAC name: (3E,5E,7S,8S,11E,13E,15S,16S)-8,16-bis[(2S,3R,4S)-4-[(2R,4R,5R,6R)-4-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES: CC[C@@H]1[C@@H](C)O[C@@](O)([C@@H](C)[C@H](O)[C@H](C)[C@H]2OC(=O)/C=C/C=C/[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]3(O)C[C@@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](CC)[C@@H](C)O3)OC(=O)/C=C/C=C/[C@@H]2C)C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1
SELFIES: [C][C][C@@H1][C@@H1][Branch1][C][C][O][C@@][Branch1][C][O][Branch2][#Branch1][P][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][C][C@H1][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C@H1][Branch1][C][C][C@@H1][Branch2][Branch1][Branch1][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@][Branch1][C][O][C][C@@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C@H1][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C@@H1][Ring2][Ring2][=N][C][C][C@H1][Ring2][Branch1][N][O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2]
InChI: InChI=1S/C54H88O18/c1-13-37-33(9)71-53(63,25-41(37)67-45-23-39(55)49(61)35(11)65-45)31(7)47(59)29(5)51-27(3)19-15-17-22-44(58)70-52(28(4)20-16-18-21-43(57)69-51)30(6)48(60)32(8)54(64)26-42(38(14-2)34(10)72-54)68-46-24-40(56)50(62)36(12)66-46/h15-22,27-42,45-52,55-56,59-64H,13-14,23-26H2,1-12H3/b19-15+,20-16+,21-18+,22-17+/t27-,28-,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42+,45-,46-,47+,48+,49+,50+,51-,52-,53+,54+/m0/s1
Topological polar surface area: 270.0
XLogP: 7.0
The molecule is a triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 53:2.
IUPAC name: [(2R)-3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][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][C][C][C][C][C]
InChI: InChI=1S/C56H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-26,28-29,53H,4-24,27,30-52H2,1-3H3/b28-25-,29-26-/t53-/m1/s1
Topological polar surface area: 78.9
XLogP: 22.8
The molecule is flavone hydroxylated at positions 3', 4', 5, 5' and 7. It has a role as an antineoplastic agent and a metabolite. It is a conjugate acid of a tricetin(1-).
IUPAC name: 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES: O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][Ring1][Branch2]
InChI: InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
Topological polar surface area: 127.0
XLogP: 1.0
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 7-methyl-3-oxooct-6-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a 7-methyl-3-oxooct-6-enoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(7-methyl-3-oxooct-6-enoyl)sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)=CCCC(=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][Branch1][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/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/p-4/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 417.0
XLogP: -4.2
The molecule is a proline derivative that is 4-(phenylsulfanyl)-L-proline in which the amine proton is replaced by a (2S)-2-methyl-3-sulfanylpropanoyl group. The active metabolite of zofenopril. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a drug metabolite and a vasodilator agent. It is a N-acyl-L-amino acid, an aryl sulfide, a thiol and a L-proline derivative. It is a conjugate acid of a zofenoprilat(1-).
IUPAC name: (2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylsulfanylpyrrolidine-2-carboxylic acid
SMILES: C[C@H](CS)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
SELFIES: [C][C@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1
Topological polar surface area: 83.9
XLogP: 2.6
The molecule is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile that has R-configuration at the chiral centre. It is the inactive enantiomer of citalopram. It is a conjugate base of a (R)-citalopram(1+). It is an enantiomer of an escitalopram.
IUPAC name: (1R)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
SMILES: CN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
SELFIES: [C][N][Branch1][C][C][C][C][C][C@][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][Ring2][Ring1][C]
InChI: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m1/s1
Topological polar surface area: 36.3
XLogP: 3.2
The molecule is a zwitterion obtained by transfer of a proton from the carboxy to the primary amino group of 10-carboxy-13-deoxydaunorubicin; major species at pH 7.3. It is a tautomer of a 10-carboxy-13-deoxydaunorubicin.
IUPAC name: (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-azaniumyl-5-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
SMILES: CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c2c(O)c3c(c(O)c2[C@H]1C(=O)O)C(=O)c1cccc(OC)c1C3=O
SELFIES: [C][C][C@@][Branch1][C][O][C][C@H1][Branch2][Ring1][Ring1][O][C@H1][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C@H1][Branch1][C][C][O][Ring1][=Branch2][C][=C][Branch1][C][O][C][=C][Branch1][P][C][Branch1][C][O][=C][Ring1][Branch2][C@H1][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2][=O]
InChI: InChI=1S/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(30)10(2)39-15)17-18(21(28)27(35)36)26(34)19-20(25(17)33)24(32)16-11(23(19)31)6-5-7-13(16)38-3/h5-7,10,12,14-15,21-22,30,33-34,37H,4,8-9,29H2,1-3H3,(H,35,36)/t10-,12-,14-,15-,21-,22+,28+/m0/s1
Topological polar surface area: 211.0
XLogP: 1.2
The molecule is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyguanosine 5'-monophosphate (dGMP). It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyguanosine 5'-monophosphate.
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
SMILES: N=c1nc([O-])c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])O)O3)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][Ring1][N][C][=Ring1][P][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/p-2/t4-,5+,6+/m0/s1
Topological polar surface area: 187.0
XLogP: -3.1
The molecule is an ammonium ion resulting from the protonation of all three amino groups of 6'-oxoparomamine. The major species at pH 7.3. It is a conjugate acid of a 6'-oxoparomamine.
IUPAC name: [(1S,2R,3R,4S,5R)-5-azaniumyl-2-[(2S,3R,4R,5S,6S)-3-azaniumyl-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxycyclohexyl]azanium
SMILES: [NH3+][C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H]([NH3+])C[C@@H]2[NH3+])O[C@H](C=O)[C@@H](O)[C@@H]1O
SELFIES: [NH3+1][C@H1][C@@H1][Branch2][Ring1][Ring2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][NH3+1][C][C@@H1][Ring1][=Branch2][NH3+1][O][C@H1][Branch1][Ring1][C][=O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H23N3O7/c13-3-1-4(14)11(10(20)7(3)17)22-12-6(15)9(19)8(18)5(2-16)21-12/h2-12,17-20H,1,13-15H2/p+3/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1
Topological polar surface area: 199.0
XLogP: -4.9
The molecule is an aryl sulfate oxoanion resulting from the deprotonation of the sulfooxy group of 4-nitrophenyl hydrogen sulfate. The major microspecies at pH 7.3. It derives from a 4-nitrophenol. It is a conjugate base of a 4-nitrophenyl hydrogen sulfate.
IUPAC name: (4-nitrophenyl) sulfate
SMILES: O=[N+]([O-])c1ccc(OS(=O)(=O)[O-])cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O]
InChI: InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)/p-1
Topological polar surface area: 121.0
XLogP: 1.0
The molecule is a 3-oxo steroid that is stigmast-4-en-3-one substituted by a hydroxy group at position 22 (the 22R stereoisomer). Isolated from the whole plants of Haloxylon recurvum, it exhibits chymotrypsin inhibitory activity. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a 22-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of a stigmastane.
IUPAC name: (8S,9S,10R,13S,14S,17R)-17-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
SELFIES: [C][C][C@H1][Branch2][Ring2][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C][C][Branch1][C][C][C]
InChI: InChI=1S/C29H48O2/c1-7-20(18(2)3)16-27(31)19(4)24-10-11-25-23-9-8-21-17-22(30)12-14-28(21,5)26(23)13-15-29(24,25)6/h17-20,23-27,31H,7-16H2,1-6H3/t19-,20+,23-,24+,25-,26-,27+,28-,29+/m0/s1
Topological polar surface area: 37.3
XLogP: 8.0
The molecule is the (R)-enantiomer of mevalonic acid. It is a conjugate acid of a (R)-mevalonate. It is an enantiomer of a (S)-mevalonic acid.
IUPAC name: (3R)-3,5-dihydroxy-3-methylpentanoic acid
SMILES: C[C@@](O)(CCO)CC(=O)O
SELFIES: [C][C@@][Branch1][C][O][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O4/c1-6(10,2-3-7)4-5(8)9/h7,10H,2-4H2,1H3,(H,8,9)/t6-/m1/s1
Topological polar surface area: 77.8
XLogP: -1.0
The molecule is a 2-monoglyceride where the acyl group is hexadecanoyl (palmitoyl). It has a role as an algal metabolite. It derives from a hexadecanoic acid.
IUPAC name: 1,3-dihydroxypropan-2-yl hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-18(16-20)17-21/h18,20-21H,2-17H2,1H3
Topological polar surface area: 66.8
XLogP: 6.1
The molecule is conjugate base of thyroxine sulfate having anionic carboxy and sulfate groups and the amino group protonated. It is a 3,3',5-triiodo-L-thyroninate and a phenyl sulfate oxoanion. It is a conjugate base of a thyroxine sulfate.
IUPAC name: 2-azaniumyl-3-[4-(3,5-diiodo-4-sulfonatooxyphenoxy)-3,5-diiodophenyl]propanoate
SMILES: NC(Cc1cc(I)c(Oc2cc(I)c(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)[O-]
SELFIES: [N][C][Branch2][Ring2][=C][C][C][=C][C][Branch1][C][I][=C][Branch2][Ring1][O][O][C][=C][C][Branch1][C][I][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][I][=C][Ring1][=N][C][Branch1][C][I][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C15H11I4NO7S/c16-8-1-6(3-12(20)15(21)22)2-9(17)13(8)26-7-4-10(18)14(11(19)5-7)27-28(23,24)25/h1-2,4-5,12H,3,20H2,(H,21,22)(H,23,24,25)/p-1
Topological polar surface area: 152.0
XLogP: 2.3
The molecule is a purine ribonucleoside 5'-tetraphosphate compound having 5'-xanthosyl residues at the P(1)- and P(4)-positions. It has a role as a mouse metabolite. It is a purine ribonucleoside 5'-tetraphosphate and a xanthosine 5'-phosphate.
IUPAC name: [[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
SMILES: O=P(O)(OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch2][Ring2][Ring2][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C20H26N8O23P4/c29-9-5(47-17(11(9)31)27-3-21-7-13(27)23-19(35)25-15(7)33)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(30)12(32)18(48-6)28-4-22-8-14(28)24-20(36)26-16(8)34/h3-6,9-12,17-18,29-32H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,23,25,33,35)(H2,24,26,34,36)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
Topological polar surface area: 447.0
XLogP: -9.3
The molecule is a bile acid taurine conjugate of ursocholic acid. It has a role as a human metabolite and a rat metabolite. It derives from an ursocholic acid. It is a conjugate acid of a tauroursocholate.
IUPAC name: 2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILES: C[C@H](CCC(O)=NCCS(=O)(=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]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][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@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21+,22+,24+,25+,26-/m1/s1
Topological polar surface area: 153.0
XLogP: 2.2
The molecule is an ammonium ion that is the conjugate acid of tyramine; major species at pH 7.3. It has a role as a neurotransmitter and a human metabolite. It is a monoamine molecular messenger and an ammonium ion derivative. It is a conjugate acid of a tyramine.
IUPAC name: 2-(4-hydroxyphenyl)ethylazanium
SMILES: [NH3+]CCc1ccc(O)cc1
SELFIES: [NH3+1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2/p+1
Topological polar surface area: 47.9
XLogP: 1.1
The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a tertiary alcohol and a labdane diterpenoid.
IUPAC name: (3S)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILES: C=C[C@@](C)(O)CC[C@@H]1C(=C)CC[C@@H]2C(C)(C)CCC[C@@]12C
SELFIES: [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][C@@H1][C][=Branch1][C][=C][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19-,20+/m1/s1
Topological polar surface area: 20.2
XLogP: 5.7
The molecule is the N-acetyl derivative of L-phenylalanine. It has a role as a metabolite. It is a N-acyl-L-phenylalanine, a N-acetyl-L-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.
IUPAC name: (2S)-2-acetamido-3-phenylpropanoic acid
SMILES: CC(O)=N[C@@H](Cc1ccccc1)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
Topological polar surface area: 66.4
XLogP: 0.6
The molecule is the L-enantiomer of tryptophanium. It has a role as an animal metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.
IUPAC name: [(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
SMILES: [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)O
SELFIES: [NH3+1][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/p+1/t9-/m0/s1
Topological polar surface area: 80.7
XLogP: -1.1
The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin A4.
IUPAC name: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoate
SMILES: CCCCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/p-1/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
Topological polar surface area: 101.0
XLogP: 3.7
The molecule is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.
IUPAC name: (13Z,16Z)-docosa-13,16-dienoic acid
SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=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][=Branch1][C][=O][O]
InChI: InChI=1S/C22H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10H,2-5,8,11-21H2,1H3,(H,23,24)/b7-6-,10-9-
Topological polar surface area: 37.3
XLogP: 8.0
The molecule is a member of the class of indolecarboxylic acids that is indole-2-carboxylic acid carrying two methyl substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.
IUPAC name: 3,4-dimethyl-1H-indole-2-carboxylic acid
SMILES: Cc1cccc2[nH]c(C(=O)O)c(C)c12
SELFIES: [C][C][=C][C][=C][C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][C][C][Ring1][=N][=Ring1][=Branch2]
InChI: InChI=1S/C11H11NO2/c1-6-4-3-5-8-9(6)7(2)10(12-8)11(13)14/h3-5,12H,1-2H3,(H,13,14)
Topological polar surface area: 53.1
XLogP: 2.6