introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a double-stranded DNA polynucleotide consisting of a strand of deoxyguanosine residues with a complementary strand of deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxyguanylic acid) and a poly(deoxycytidylic acid).
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate;[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
SMILES: N=c1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(O)n1.N=c1nc(O)c2ncn([C@H]3C[C@H](OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4O)[C@@H](COP(=O)(O)O)O3)c2[nH]1
SELFIES: [N][=C][C][=C][N][Branch2][#Branch1][#Branch1][C@H1][C][C@H1][Branch2][Branch1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][C][C][Branch1][C][O][=N][Ring2][Branch1][=Branch2].[N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch2][Branch2][#Branch1][C@H1][C][C@H1][Branch2][=Branch1][S][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][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][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][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring2][Branch1][Branch2][C][=Ring2][Branch1][=N][NH1][Ring2][=Branch1][C]
InChI: InChI=1S/C30H38N15O19P3.C27H38N9O19P3/c31-28-37-22-19(25(47)40-28)34-7-43(22)16-1-10(46)13(60-16)4-58-66(53,54)64-12-3-18(45-9-36-21-24(45)39-30(33)42-27(21)49)62-15(12)6-59-67(55,56)63-11-2-17(61-14(11)5-57-65(50,51)52)44-8-35-20-23(44)38-29(32)41-26(20)48;28-19-1-4-34(25(38)31-19)22-7-13(37)16(51-22)10-49-57(44,45)55-15-9-24(36-6-3-21(30)33-27(36)40)53-18(15)12-50-58(46,47)54-14-8-23(35-5-2-20(29)32-26(35)39)52-17(14)11-48-56(41,42)43/h7-18,46H,1-6H2,(H,53,54)(H,55,56)(H2,50,51,52)(H3,31,37,40,47)(H3,32,38,41,48)(H3,33,39,42,49);1-6,13-18,22-24,37H,7-12H2,(H,44,45)(H,46,47)(H2,28,31,38)(H2,29,32,39)(H2,30,33,40)(H2,41,42,43)/t10-,11-,12-,13+,14+,15+,16+,17+,18+;13-,14-,15-,16+,17+,18+,22+,23+,24+/m00/s1
Topological polar surface area: 884.0
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-echitovenine. It is an enantiomer of a (+)-echitovenine(1+).
IUPAC name: methyl (1R,12R,19R)-12-[(1R)-1-acetyloxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@@]23CCN2CCC[C@@]([C@@H](C)OC(C)=O)(C1)[C@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Ring1][=Branch2][C][C][N][C][C][C][C@@][Branch1][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][=O][Branch1][Branch1][C][Ring2][Ring1][Branch2][C@H1][Ring1][=N][Ring1][S]
InChI: InChI=1S/C23H28N2O4/c1-14(29-15(2)26)22-9-6-11-25-12-10-23(21(22)25)17-7-4-5-8-18(17)24-19(23)16(13-22)20(27)28-3/h4-5,7-8,14,21,24H,6,9-13H2,1-3H3/p+1/t14-,21+,22+,23+/m1/s1
Topological polar surface area: 69.1
XLogP: 2.9
The molecule is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a diol, an aldehyde, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
IUPAC name: (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-3a-carbaldehyde
SMILES: CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C=O)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]1C[C@@H]3O
SELFIES: [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][O][C@H1][C@@][Ring1][=Branch1][Branch1][Ring1][C][=O][C][C][C@@][Branch1][C][C][C@H1][C][=Branch1][=Branch2][=C][C][C@][Ring1][=N][Ring1][#Branch1][C][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring2][Ring1][S][C][C@@H1][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C42H68O14/c1-19(2)21-14-23(46)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-44)22(45)15-26-38(3,4)27(9-10-39(20,26)5)56-37-34(52)32(50)30(48)25(55-37)17-53-36-33(51)31(49)29(47)24(16-43)54-36/h8,18-19,21-37,43,45-52H,9-17H2,1-7H3/t21-,22-,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,33+,34+,35+,36+,37-,39+,40-,41+,42+/m0/s1
Topological polar surface area: 236.0
XLogP: 1.0
The molecule is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-).
IUPAC name: (5Z,8Z,10E,12E)-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,10,12-tetraenoic acid
SMILES: CCCCC[C@@H]1O[C@H]1/C=C/C=C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O3/c1-2-3-12-15-18-19(23-18)16-13-10-8-6-4-5-7-9-11-14-17-20(21)22/h4,6-10,13,16,18-19H,2-3,5,11-12,14-15,17H2,1H3,(H,21,22)/b6-4-,9-7-,10-8+,16-13+/t18-,19-/m0/s1
Topological polar surface area: 49.8
XLogP: 5.1
The molecule is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.
IUPAC name: 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
SMILES: NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O
SELFIES: [N][C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)
Topological polar surface area: 79.1
XLogP: -0.1
The molecule is a dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a member of hydroxybiphenyls, a carboxybiphenyl, a member of catechols, an aromatic ether and a dicarboxylic acid. It is a conjugate acid of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate.
IUPAC name: 3-(5-carboxy-2-hydroxy-3-methoxyphenyl)-4,5-dihydroxybenzoic acid
SMILES: COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(O)c2O)c1O
SELFIES: [C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C15H12O8/c1-23-11-5-7(15(21)22)3-9(13(11)18)8-2-6(14(19)20)4-10(16)12(8)17/h2-5,16-18H,1H3,(H,19,20)(H,21,22)
Topological polar surface area: 145.0
XLogP: 1.5
The molecule is a (3R)-3-hydroxybutanoic acid oligomer resulting from the formal repeated intermolecular condensation of the hydroxy and carboxy groups of (3R)-3-hydroxybutanoic acid to give a chain in which five units of the monomer are linked together by four ester bonds. It derives from a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid. It is a conjugate acid of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate.
IUPAC name: (3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoyl]oxybutanoic acid
SMILES: C[C@H](CC(=O)O)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O
SELFIES: [C][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][O]
InChI: InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)/t11-,12-,13-,14-,15-/m1/s1
Topological polar surface area: 163.0
XLogP: 0.5
The molecule is a member of the class of benzaldehydes that is salicylaldehyde in which the hydrogen para- to the hydroxy group is substituted by an amino group. It is a member of benzaldehydes, a member of phenols, a substituted aniline and a primary amino compound. It derives from a salicylaldehyde.
IUPAC name: 5-amino-2-hydroxybenzaldehyde
SMILES: Nc1ccc(O)c(C=O)c1
SELFIES: [N][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][=Branch2]
InChI: InChI=1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2
Topological polar surface area: 63.3
XLogP: 0.9
The molecule is a sesquiterpene alkaloid that is a macrolide incorporating a substituted pyridine and dihydroagarofuran moieties. Isolated from root barks of Tripterygium hypoglaucum, it exhibits anti-HIV activity. It has a role as an anti-HIV agent and a plant metabolite. It is a dihydroagarofuran sesquiterpenoid, an acetate ester, a 2-furoate ester, a macrolide, a sesquiterpene alkaloid and a pyridine alkaloid.
IUPAC name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] furan-2-carboxylate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cnccc1C(C)C(C)(O)C(=O)O[C@@H]([C@H](OC(=O)c1ccco1)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@][Ring2][Ring1][C][O][C@@][Ring1][=Branch2][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@@H1][Ring2][Branch1][C][O][C][Branch1][C][C][=O][C@][Ring2][Ring2][=Branch1][Branch1][C][C][O]
InChI: InChI=1S/C41H47NO20/c1-18-24-12-13-42-15-25(24)34(48)55-16-37(7)27-28(56-20(3)44)32(58-22(5)46)40(17-54-19(2)43)33(59-23(6)47)29(60-35(49)26-11-10-14-53-26)31(61-36(50)38(18,8)51)39(9,52)41(40,62-37)30(27)57-21(4)45/h10-15,18,27-33,51-52H,16-17H2,1-9H3/t18?,27-,28-,29+,30-,31+,32-,33+,37+,38?,39+,40-,41+/m1/s1
Topological polar surface area: 286.0
XLogP: 0.6
The molecule is a phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has a role as a detergent. It derives from a heptanoic acid.
IUPAC name: [(2R)-2,3-di(heptanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
SELFIES: [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C]
InChI: InChI=1S/C22H44NO8P/c1-6-8-10-12-14-21(24)28-18-20(31-22(25)15-13-11-9-7-2)19-30-32(26,27)29-17-16-23(3,4)5/h20H,6-19H2,1-5H3/t20-/m1/s1
Topological polar surface area: 111.0
XLogP: 3.7
The molecule is an ammonium ion resulting from the protonation of two most basic nitrogens of pramipexole. It is a conjugate acid of a pramipexole.
IUPAC name: [(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-6-yl]-propylazanium
SMILES: CCC[NH2+][C@H]1CCc2[nH]c(=[NH2+])sc2C1
SELFIES: [C][C][C][NH2+1][C@H1][C][C][C][NH1][C][=Branch1][C][=NH2+1][S][C][=Ring1][=Branch1][C][Ring1][#Branch2]
InChI: InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/p+2/t7-/m0/s1
Topological polar surface area: 85.0
XLogP: 2.0
The molecule is an octadecatrienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of gamma-linolenoyl-CoA. It has a role as a human metabolite. It is a gamma-linolenoyl bioconjugate and an octadecatrienoyl-CoA(4-). It is a conjugate base of a gamma-linolenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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][=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/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h8-9,11-12,14-15,26-28,32-34,38,49-50H,4-7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b9-8-,12-11-,15-14-/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 0.1
The molecule is an organic chloride salt. It has a role as a fluorochrome. It contains a tetramethylrhodamine thiocyanate cation. It derives from a rhodamine 110.
IUPAC name: [9-(2-carboxy-4-thiocyanatophenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;chloride
SMILES: CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(=O)[O-])c3ccc(N(C)C)cc3[o+]c2c1.Cl
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][Ring2][S][C][#N][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O+1][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N].[Cl]
InChI: InChI=1S/C25H21N3O3S.ClH/c1-27(2)15-5-8-19-22(11-15)31-23-12-16(28(3)4)6-9-20(23)24(19)18-10-7-17(32-14-26)13-21(18)25(29)30;/h5-13H,1-4H3;1H
Topological polar surface area: 102.0
The molecule is a monocarboxylic acid anion resuting from selective deprotonation of the carboxy group of phosphoenolpyruvic acid. It has a role as a human metabolite and a fundamental metabolite. It derives from an acrylate. It is a conjugate base of a phosphoenolpyruvic acid.
IUPAC name: 2-phosphonooxyprop-2-enoate
SMILES: C=C(OP(=O)(O)O)C(=O)[O-]
SELFIES: [C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H5O6P/c1-2(3(4)5)9-10(6,7)8/h1H2,(H,4,5)(H2,6,7,8)/p-1
Topological polar surface area: 107.0
XLogP: -0.4
The molecule is a pyruvic acid having a 5-benzyloxyindol-3-yl group at the 3-position. It derives from a pyruvic acid. It is a conjugate acid of a 3-(5-benzyloxyindol-3-yl)pyruvate.
IUPAC name: 2-oxo-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
SMILES: O=C(O)C(=O)Cc1c[nH]c2ccc(OCc3ccccc3)cc12
SELFIES: [O][=C][Branch1][C][O][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][Ring1][=C]
InChI: InChI=1S/C18H15NO4/c20-17(18(21)22)8-13-10-19-16-7-6-14(9-15(13)16)23-11-12-4-2-1-3-5-12/h1-7,9-10,19H,8,11H2,(H,21,22)
Topological polar surface area: 79.4
XLogP: 2.9
The molecule is tetraanion of (R)-3-hydroxybutanoyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a (R)-3-hydroxyacyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxybutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(3R)-3-hydroxybutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@@H](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@@H1][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/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/p-4/t13-,14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 421.0
XLogP: -6.3
The molecule is a member of the class of morpholines that is morpholine substituted by a 3-aminopropyl group a the N atom. It is a member of morpholines and a primary amino compound. It derives from a morpholine.
IUPAC name: 3-morpholin-4-ylpropan-1-amine
SMILES: NCCCN1CCOCC1
SELFIES: [N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1]
InChI: InChI=1S/C7H16N2O/c8-2-1-3-9-4-6-10-7-5-9/h1-8H2
Topological polar surface area: 38.5
XLogP: -0.7
The molecule is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and sulfonate OH groups of sulfoacetyl-CoA; major species at pH 7.3. It is a conjugate base of a sulfoacetyl-CoA.
IUPAC name: 2-[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]-2-oxoethanesulfonate
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)CS(=O)(=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-1][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][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/p-5/t12-,16-,17-,18+,22-/m1/s1
Topological polar surface area: 466.0
XLogP: -7.1
The molecule is an organic anion that is the conjugate base of genistein, obtained by selective deprotonation of the 7-hydroxy group. It is a conjugate base of a genistein.
IUPAC name: 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-olate
SMILES: O=c1c(-c2ccc([O-])cc2)coc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring1][Ring1][Branch2]
InChI: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H/p-1
Topological polar surface area: 89.8
XLogP: 2.8
The molecule is a histidine derivative in which L-histidine has been phosphorylated on the pros N atom. It is a non-proteinogenic L-alpha-amino acid and a L-histidine derivative.
IUPAC name: (2S)-2-amino-3-(3-phosphonoimidazol-4-yl)propanoic acid
SMILES: N[C@@H](Cc1cncn1P(=O)(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][C][=C][N][=C][N][Ring1][Branch1][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10N3O5P/c7-5(6(10)11)1-4-2-8-3-9(4)15(12,13)14/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,14)/t5-/m0/s1
Topological polar surface area: 139.0
XLogP: -4.8
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups positions 1 and 2 are specified as alpha-linolenoyl and (11Z,14Z)-icosadienoyl respectively. It has a role as a human blood serum metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 38:5. It derives from an alpha-linolenic acid and an (11Z,14Z)-icosadienoic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C]
InChI: InChI=1S/C41H70O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,39,42H,3-5,7,9-10,15-16,20,22-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.4
The molecule is an acyl-CoA(4-) that is the tetraanion of 5-hydroxypentanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a 5-hydroxypentanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-(5-hydroxypentanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
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)CCCCO
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][C][C][O]
InChI: InChI=1S/C26H44N7O18P3S/c1-26(2,21(38)24(39)29-7-6-16(35)28-8-10-55-17(36)5-3-4-9-34)12-48-54(45,46)51-53(43,44)47-11-15-20(50-52(40,41)42)19(37)25(49-15)33-14-32-18-22(27)30-13-31-23(18)33/h13-15,19-21,25,34,37-38H,3-12H2,1-2H3,(H,28,35)(H,29,39)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t15-,19-,20-,21+,25-/m1/s1
Topological polar surface area: 421.0
XLogP: -6.0