introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate.
IUPAC name: [3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopropyl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(=O)COP(=O)([O-])[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/p-2/b4-3-,7-6-,10-9-
Topological polar surface area: 98.7
XLogP: 4.4
The molecule is a N(5)-alkylglutamine where the alkyl group is isopropyl. It has a role as a bacterial metabolite. It is a tautomer of a N-isopropyl-L-glutamine zwitterion.
IUPAC name: (2S)-2-amino-5-oxo-5-(propan-2-ylamino)pentanoic acid
SMILES: CC(C)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3/c1-5(2)10-7(11)4-3-6(9)8(12)13/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t6-/m0/s1
Topological polar surface area: 92.4
XLogP: -3.1
The molecule is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linoleoyl-sn-glycerol 3-phosphate.
IUPAC name: [(2R)-2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=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][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C21H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10,20,22H,2-5,8,11-19H2,1H3,(H2,24,25,26)/p-2/b7-6-,10-9-/t20-/m1/s1
Topological polar surface area: 119.0
XLogP: 4.3
The molecule is a monocarboxylic acid anion that is the conjugate base of 2-ethylacrylic acid. It has a role as a mammalian metabolite. It is a conjugate base of a 2-ethylacrylic acid.
IUPAC name: 2-methylidenebutanoate
SMILES: C=C(CC)C(=O)[O-]
SELFIES: [C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h2-3H2,1H3,(H,6,7)/p-1
Topological polar surface area: 40.1
XLogP: 1.8
The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-aspartic acid, and L-glutamine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-leucine and a L-glutamine.
IUPAC name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][S][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C19H31N5O10/c1-8(2)5-11(23-16(30)9(20)6-14(26)27)17(31)24-12(7-15(28)29)18(32)22-10(19(33)34)3-4-13(21)25/h8-12H,3-7,20H2,1-2H3,(H2,21,25)(H,22,32)(H,23,30)(H,24,31)(H,26,27)(H,28,29)(H,33,34)/t9-,10-,11-,12-/m0/s1
Topological polar surface area: 268.0
XLogP: -5.3
The molecule is the parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol.
IUPAC name: (2-dodecyl-3-hydroxy-5-methylphenyl) (2E,4E,6E,8E,10E,12E,14E,16E)-17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoate
SMILES: CCCCCCCCCCCCc1c(O)cc(C)cc1OC(=O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/c1ccc(O)c(C)c1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][O][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C][=Branch1][C][=O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C43H54O4/c1-4-5-6-7-8-9-17-20-23-26-29-39-41(45)33-36(2)34-42(39)47-43(46)30-27-24-21-18-15-13-11-10-12-14-16-19-22-25-28-38-31-32-40(44)37(3)35-38/h10-16,18-19,21-22,24-25,27-28,30-35,44-45H,4-9,17,20,23,26,29H2,1-3H3/b12-10+,13-11+,16-14+,18-15+,22-19+,24-21+,28-25+,30-27+
Topological polar surface area: 66.8
XLogP: 14.5
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as linolenoyl and oleoyl respectively. It derives from an oleic acid and an alpha-linolenic acid. It is a conjugate acid of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)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][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][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/C39H69O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,37H,3-4,6,8-10,12,14-16,21-36H2,1-2H3,(H2,42,43,44)/b7-5-,13-11-,19-17-,20-18-/t37-/m1/s1
Topological polar surface area: 119.0
XLogP: 11.9
The molecule is any amino alcohol that is propan-2-ol substituted by an amino group at position 1. It has a role as an Escherichia coli metabolite. It is an amino alcohol and a secondary alcohol.
IUPAC name: 1-aminopropan-2-ol
SMILES: CC(O)CN
SELFIES: [C][C][Branch1][C][O][C][N]
InChI: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
Topological polar surface area: 46.2
XLogP: -1.0
The molecule is a member of the class of phenylhydrazines that is phenylhydrazine substituted at the 4-position by a nitro group. It has a role as a mutagen. It is a member of phenylhydrazines and a C-nitro compound. It derives from a phenylhydrazine.
IUPAC name: (4-nitrophenyl)hydrazine
SMILES: NNc1ccc([N+](=O)[O-])cc1
SELFIES: [N][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C6H7N3O2/c7-8-5-1-3-6(4-2-5)9(10)11/h1-4,8H,7H2
Topological polar surface area: 83.9
XLogP: 1.4
The molecule is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 7-methyloctanoyl-CoA. Major species at pH 7.3. It is a conjugate base of a 7-methyloctanoyl-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-methyloctanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)CCCCCC(=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][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/C30H52N7O17P3S/c1-18(2)8-6-5-7-9-21(39)58-13-12-32-20(38)10-11-33-28(42)25(41)30(3,4)15-51-57(48,49)54-56(46,47)50-14-19-24(53-55(43,44)45)23(40)29(52-19)37-17-36-22-26(31)34-16-35-27(22)37/h16-19,23-25,29,40-41H,5-15H2,1-4H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.7
The molecule is a mixed metal oxide with formula Fe2NiO4. It is a mixed metal oxide, an iron coordination entity and a nickel coordination entity. It contains an iron(3+).
IUPAC name: hydroxy(oxo)iron;nickel
SMILES: [Fe+].[Fe+].[Ni].[OH-].[OH-].[O].[O]
SELFIES: [Fe+1].[Fe+1].[Ni].[OH1-1].[OH1-1].[OH0].[OH0]
InChI: InChI=1S/2Fe.Ni.2H2O.2O/h;;;2*1H2;;/q2*+1;;;;;/p-2
Topological polar surface area: 74.6
The molecule is a beta-D-glucoside having a beta-D-apiosyl residue at the 2-position and a 5,4'-dihydroxyflavon-7-yl moiety at the anomeric position. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-D-glucoside, a dihydroxyflavone and a glycosyloxyflavone. It derives from an apigenin. It is a conjugate acid of an apiin(1-).
IUPAC name: 7-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Ring2][Ring2][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][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][=C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O14/c27-8-18-20(32)21(33)22(40-25-23(34)26(35,9-28)10-36-25)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
Topological polar surface area: 225.0
XLogP: -0.4
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-vincadifformine. The major species at pH 7.3. It is a conjugate acid of a (+)-vincadifformine. It is an enantiomer of a (-)-vincadifformine(1+).
IUPAC name: methyl (1S,12R,19R)-12-ethyl-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: CC[C@@]12CCCN3CC[C@@]4(C(=C(C(=O)OC)C1)[NH2+]c1ccccc14)[C@H]32
SELFIES: [C][C][C@@][C][C][C][N][C][C][C@@][Branch2][Ring1][O][C][=Branch1][=N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][#C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][C@H1][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C21H26N2O2/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2/h4-5,7-8,19,22H,3,6,9-13H2,1-2H3/p+1/t19-,20-,21-/m1/s1
Topological polar surface area: 42.8
XLogP: 3.5
The molecule is the beta anomer of D-fructofuranuronic acid. It derives from a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructuronate.
IUPAC name: (2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H10O7/c7-1-6(12)4(9)2(8)3(13-6)5(10)11/h2-4,7-9,12H,1H2,(H,10,11)/t2-,3+,4+,6-/m1/s1
Topological polar surface area: 127.0
XLogP: -2.0
The molecule is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by 3-(isoquinolin-4-ylmethyl)carbamoyl, methyl and 3-(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of (trifluoromethyl)benzenes, a carbamate ester, a dicarboximide, a member of isoquinolines, an oxazolidinone and a N-acylurea. It derives from an oxazolidin-2-one.
IUPAC name: (4S,5R)-N-(isoquinolin-4-ylmethyl)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carboxamide
SMILES: C[C@H]1[C@@H](c2cccc(C(F)(F)F)c2)OC(=O)N1C(O)=NCc1cncc2ccccc12
SELFIES: [C][C@H1][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][C][=Branch1][C][=O][N][Ring1][S][C][Branch1][C][O][=N][C][C][=C][N][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C22H18F3N3O3/c1-13-19(14-6-4-7-17(9-14)22(23,24)25)31-21(30)28(13)20(29)27-12-16-11-26-10-15-5-2-3-8-18(15)16/h2-11,13,19H,12H2,1H3,(H,27,29)/t13-,19-/m0/s1
Topological polar surface area: 71.5
XLogP: 4.6
The molecule is an organobromine compound that consists of pentanedinitrile bearing bromo and bromomethyl substituents at position 2. It has a role as an allergen and a sensitiser. It is an organobromine compound and an aliphatic nitrile.
IUPAC name: 2-bromo-2-(bromomethyl)pentanedinitrile
SMILES: N#CCCC(Br)(C#N)CBr
SELFIES: [N][#C][C][C][C][Branch1][C][Br][Branch1][Ring1][C][#N][C][Br]
InChI: InChI=1S/C6H6Br2N2/c7-4-6(8,5-10)2-1-3-9/h1-2,4H2
Topological polar surface area: 47.6
XLogP: 1.4
The molecule is the dianion resulting from the removal of two protons from the diphosphate group of N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol. It is a conjugate base of a N-acetyl-D-glucosaminyl-1-diphospho-ditrans,polycis-undecaprenol.
IUPAC name: [(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)([O-])OP(=O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)/p-2/b48-26+,49-28+,50-30-,51-32-,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-/t59-,60-,61-,62-,63?/m1/s1
Topological polar surface area: 207.0
XLogP: 15.7
The molecule is a trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a monomethoxyflavone and a trihydroxyflavone.
IUPAC name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-6-[(E)-3-methylbut-1-enyl]-3-(3-methylbut-2-enyl)chromen-4-one
SMILES: COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1/C=C/C(C)C
SELFIES: [C][O][C][=C][C][O][C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][Branch1][C][O][=C][Ring2][Ring1][=Branch2][/C][=C][/C][Branch1][C][C][C]
InChI: InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
Topological polar surface area: 96.2
XLogP: 5.7
The molecule is a member of the class of benzotriazines that is 1,2,4-benzotriazine carrying an amino substituent at position 3 and two oxido substituents at positions 1 and 4. It has a role as an antineoplastic agent, an apoptosis inducer and an antibacterial agent. It is a N-oxide, a member of benzotriazines and an aromatic amine. It derives from a 1,2,4-benzotriazine.
IUPAC name: 1,4-dioxido-1,2,4-benzotriazine-1,4-diium-3-amine
SMILES: C1=CC=C2C(=C1)[N+](=C(N=[N+]2[O-])N)[O-]
SELFIES: [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][#Branch2][=C][Branch1][=Branch1][N][=N+1][Ring1][#Branch1][O-1][N][O-1]
InChI: InChI=1S/C7H6N4O2/c8-7-9-11(13)6-4-2-1-3-5(6)10(7)12/h1-4H,(H2,8,9)
Topological polar surface area: 89.8
XLogP: -0.3
The molecule is a 2-hydroxy monocarboxylic acid that is lactic acid in which one of the methyl hydrogens is substituted by a phenyl group. It has a role as a human metabolite. It derives from a rac-lactic acid. It is a conjugate acid of a 3-phenyllactate.
IUPAC name: 2-hydroxy-3-phenylpropanoic acid
SMILES: O=C(O)C(O)Cc1ccccc1
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Topological polar surface area: 57.5
XLogP: 1.1
The molecule is an amino disaccharide consisting of two N-formyl-alpha-D-perosamine residues linked (1->3); forms the minimal structure for the M epitope of Brucella spp. It has a role as an epitope.
IUPAC name: N-[(2R,3R,4S,5S,6S)-4-[(2R,3S,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5,6-dihydroxy-2-methyloxan-3-yl]formamide
SMILES: C[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](C)[C@H]2N=CO)[C@@H](O)[C@@H](O)[C@@H]1N=CO
SELFIES: [C][C@H1][O][C@H1][Branch2][Ring1][=Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][C][C][C@H1][Ring1][=Branch2][N][=C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Branch1][N][=C][O]
InChI: InChI=1S/C14H24N2O9/c1-5-7(15-3-17)9(19)10(20)14(24-5)25-12-8(16-4-18)6(2)23-13(22)11(12)21/h3-14,19-22H,1-2H3,(H,15,17)(H,16,18)/t5-,6-,7-,8-,9+,10+,11+,12+,13+,14-/m1/s1
Topological polar surface area: 167.0
XLogP: -3.2
The molecule is a sulfur hydride. It is a conjugate base of a disulfane. It is a conjugate acid of a disulfide(2-).
SMILES: [S-]S
SELFIES: [S-1][S]
InChI: InChI=1S/H2S2/c1-2/h1-2H/p-1
Topological polar surface area: 2.0
XLogP: 1.0
The molecule is a bile acid salt that is the sodium salt of glycochenodeoxycholic acid. It has a role as a human metabolite. It is an organic sodium salt and a bile acid salt. It contains a glycochenodeoxycholate.
IUPAC name: sodium;2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetate
SMILES: C[C@H](CCC([O-])=NCC(=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[C@]12C.[Na+]
SELFIES: [C][C@H1][Branch1][=C][C][C][C][Branch1][C][O-1][=N][C][C][=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][C@][Ring2][Ring1][Ring2][Ring1][P][C].[Na+1]
InChI: InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-;/m1./s1
Topological polar surface area: 110.0
The molecule is a carbohydrate acid derivative anion that is the dianion resulting from the removal of the proton from both of the carboxylic acid groups of luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a carbohydrate acid derivative anion and a flavonoid oxoanion. It is a conjugate base of a luteolin-7-O-[beta-D-glucuronosyl-(1->2)-beta-D-glucuronide]. It is a conjugate acid of a luteolin 7-O-[(beta-D-glucosiduronate)-(1->2)-(beta-D-glucosiduronate)](3-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-6-carboxylato-2-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc([O-])c([O-])c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Branch1][#C][O][C@H1][C@H1][Branch2][Ring2][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][C][Branch1][C][O-1][=C][Ring1][Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C27H26O18/c28-9-2-1-7(3-10(9)29)13-6-12(31)15-11(30)4-8(5-14(15)42-13)41-27-23(19(35)18(34)22(44-27)25(39)40)45-26-20(36)16(32)17(33)21(43-26)24(37)38/h1-6,16-23,26-30,32-36H,(H,37,38)(H,39,40)/p-2/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
Topological polar surface area: 305.0
XLogP: 0.7
The molecule is a 5-oxo monocarboxylic acid anion that is the conjugate base of dehypoxanthine futalosine. It is a conjugate base of a dehypoxanthine futalosine.
IUPAC name: 3-[3-[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]propanoyl]benzoate
SMILES: O=C([O-])c1cccc(C(=O)CC[C@H]2OC(O)[C@H](O)[C@@H]2O)c1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][O][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H16O7/c15-9(7-2-1-3-8(6-7)13(18)19)4-5-10-11(16)12(17)14(20)21-10/h1-3,6,10-12,14,16-17,20H,4-5H2,(H,18,19)/p-1/t10-,11-,12-,14?/m1/s1
Topological polar surface area: 127.0
XLogP: 0.0
The molecule is an extended flavonoid that is 3,4,6a,11b-tetrahydro-2H,6H-[1]benzofuro[3,2-b]pyrano[3,2-g]chromene substituted by hydroxy groups at positions 3, 5, 6a and 9, geminal methyl groups at positions 2, an oxo group at position 6 and a prenyl group at position 11b. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
IUPAC name: (3R,11S,17R)-7,11,14,17-tetrahydroxy-18,18-dimethyl-3-(3-methylbut-2-enyl)-2,10,19-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,20-hexaen-12-one
SMILES: CC(C)=CC[C@]12Oc3cc4c(c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12)C[C@@H](O)C(C)(C)O4
SELFIES: [C][C][Branch1][C][C][=C][C][C@][O][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Ring1][N][Branch1][C][O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C25H26O8/c1-12(2)7-8-24-15-6-5-13(26)9-17(15)33-25(24,30)22(29)20-18(32-24)11-16-14(21(20)28)10-19(27)23(3,4)31-16/h5-7,9,11,19,26-28,30H,8,10H2,1-4H3/t19-,24-,25-/m1/s1
Topological polar surface area: 126.0
XLogP: 3.6