introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. It is a vinca alkaloid, an organic heteropentacyclic compound, a methyl ester, a tertiary alcohol and a secondary alcohol. It derives from a vindoline. It is a conjugate base of a 17-O-deacetylvindolinium.
IUPAC name: methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1O)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring2][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Branch1][C][C][C@H1][Ring1][N][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][N]
InChI: InChI=1S/C23H30N2O5/c1-5-21-9-6-11-25-12-10-22(17(21)25)15-8-7-14(29-3)13-16(15)24(2)18(22)23(28,19(21)26)20(27)30-4/h6-9,13,17-19,26,28H,5,10-12H2,1-4H3/t17-,18+,19+,21+,22+,23-/m0/s1
Topological polar surface area: 82.5
XLogP: 2.3
The molecule is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. It is a lysophosphatidylcholine 19:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a nonadecanoic acid.
IUPAC name: [(2R)-2-hydroxy-3-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [C][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][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C27H56NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)33-24-26(29)25-35-36(31,32)34-23-22-28(2,3)4/h26,29H,5-25H2,1-4H3/t26-/m1/s1
Topological polar surface area: 105.0
XLogP: 7.2
The molecule is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate.
IUPAC name: 3-amino-3-phenylpropanoic acid
SMILES: NC(CC(=O)O)c1ccccc1
SELFIES: [N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)
Topological polar surface area: 63.3
XLogP: -1.4
The molecule is an amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is an amidobenzoic acid and a C-nitro compound.
IUPAC name: 5-acetamido-2-nitrobenzoic acid
SMILES: CC(O)=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][N]
InChI: InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
Topological polar surface area: 112.0
XLogP: 0.7
The molecule is a omega-hydroxy fatty acid that is heptacosanoic acid substituted by a hydroxy group at position 27. It derives from a heptacosanoic acid.
IUPAC name: 27-hydroxyheptacosanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCO
SELFIES: [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][C][C][C][C][C][C][O]
InChI: InChI=1S/C27H54O3/c28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)30/h28H,1-26H2,(H,29,30)
Topological polar surface area: 57.5
XLogP: 10.2
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:2. It derives from an octadecanoic acid and a linoleic acid.
IUPAC name: [(2S)-3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][Ring1][C][O][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/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,37,40H,3-11,13,15-17,19,21-36H2,1-2H3/b14-12-,20-18-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 14.6
The molecule is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid.
IUPAC name: (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoic acid
SMILES: CCCCC/C=C\C[C@@H](/C=C/CCCCCCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C18H32O4/c1-2-3-4-5-8-11-14-17(22-21)15-12-9-6-7-10-13-16-18(19)20/h8,11-12,15,17,21H,2-7,9-10,13-14,16H2,1H3,(H,19,20)/b11-8-,15-12+/t17-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.3
The molecule is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It is a conjugate base of an acetylenedicarboxylate(1-).
IUPAC name: but-2-ynedioate
SMILES: O=C([O-])C#CC(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][#C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H2O4/c5-3(6)1-2-4(7)8/h(H,5,6)(H,7,8)/p-2
Topological polar surface area: 80.3
XLogP: 1.4
The molecule is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate.
IUPAC name: [(1S,2S,3S,4R,5S,6S)-2-[[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl]oxy-4-[oxido(phosphonatooxy)phosphoryl]oxy-3,5,6-triphosphonatooxycyclohexyl] phosphate
SMILES: O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OP(=O)(O)OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C@H1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C6H20O30P8/c7-37(8,9)29-1-2(30-38(10,11)12)5(33-43(25,26)35-41(19,20)21)4(32-40(16,17)18)6(3(1)31-39(13,14)15)34-44(27,28)36-42(22,23)24/h1-6H,(H,25,26)(H,27,28)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/p-13/t1-,2-,3-,4-,5+,6-/m0/s1
Topological polar surface area: 530.0
XLogP: -13.5
The molecule is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribofuranose 1-phosphate.
IUPAC name: [(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] phosphate
SMILES: O=P([O-])([O-])OC1C[C@H](O)[C@@H](CO)O1
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C5H11O7P/c6-2-4-3(7)1-5(11-4)12-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/p-2/t3-,4+,5?/m0/s1
Topological polar surface area: 122.0
XLogP: -2.3
The molecule is a dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine. It is a dipeptide, a nitroso compound and a nitrosothio compound.
IUPAC name: 2-[[(2R)-2-amino-3-nitrososulfanylpropanoyl]amino]acetic acid
SMILES: N[C@@H](CSN=O)C(O)=NCC(=O)O
SELFIES: [N][C@@H1][Branch1][Branch1][C][S][N][=O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9N3O4S/c6-3(2-13-8-12)5(11)7-1-4(9)10/h3H,1-2,6H2,(H,7,11)(H,9,10)/t3-/m0/s1
Topological polar surface area: 147.0
XLogP: -4.1
The molecule is a retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. It derives from a 9-cis-retinol.
IUPAC name: [(2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CCCC1(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][\C][=C][\C][=C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C]
InChI: InChI=1S/C36H60O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-25-35(37)38-30-28-32(3)23-20-22-31(2)26-27-34-33(4)24-21-29-36(34,5)6/h20,22-23,26-28H,7-19,21,24-25,29-30H2,1-6H3/b23-20+,27-26+,31-22-,32-28+
Topological polar surface area: 26.3
XLogP: 13.6
The molecule is a hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).
IUPAC name: N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;hydrate
SMILES: Cc1nc(Nc2ncc(C(O)=Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1.O
SELFIES: [C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][C][O][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch1][=C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=N][Ring2][Ring1][S].[O]
InChI: InChI=1S/C22H26ClN7O2S.H2O/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31;/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27);1H2
Topological polar surface area: 136.0
The molecule is a trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is a trichlorobiphenyl and a trichlorobenzene.
IUPAC name: 1,2,4-trichloro-3-phenylbenzene
SMILES: Clc1ccc(Cl)c(-c2ccccc2)c1Cl
SELFIES: [Cl][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][Cl]
InChI: InChI=1S/C12H7Cl3/c13-9-6-7-10(14)12(15)11(9)8-4-2-1-3-5-8/h1-7H
Topological polar surface area: 0.0
XLogP: 5.7
The molecule is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).
IUPAC name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring2][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-39-36(44)37(45)40(58-61(47,48)49)41(38(39)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36-,37+,38+,39-,40-,41-/m1/s1
Topological polar surface area: 303.0
XLogP: 8.0
The molecule is the cation obtained by protonation of the imine nitrogen of (5S)-5-methyl-L-arginine. It is a conjugate acid of a (5S)-5-methyl-L-arginine.
IUPAC name: [(2S,5S)-5-amino-5-carboxypentan-2-yl]-(diaminomethylidene)azanium
SMILES: C[C@@H](CC[C@H]([NH3+])C(=O)O)NC(=N)N
SELFIES: [C][C@@H1][Branch1][N][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=N][N]
InChI: InChI=1S/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/p+1/t4-,5-/m0/s1
Topological polar surface area: 129.0
XLogP: -3.8
The molecule is an O-acylcarnitine compound having propanoyl as the acyl substituent. It has a role as an analgesic, an antirheumatic drug, a cardiotonic drug, a peripheral nervous system drug and a human metabolite. It derives from a propionic acid.
IUPAC name: 3-propanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3
Topological polar surface area: 66.4
XLogP: 0.9
The molecule is a phenolate anion that is the conjugate base of pentachlorophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a pentachlorophenol.
IUPAC name: 2,3,4,5,6-pentachlorophenolate
SMILES: [O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
SELFIES: [O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H/p-1
Topological polar surface area: 23.1
XLogP: 5.4
The molecule is zwitterionic form of 3-(uracil-1-yl)-L-alanine having an anionic carboxy group and a protonated amino group. It is a tautomer of a 3-(uracil-1-yl)-L-alanine.
IUPAC name: (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILES: N[C@@H](Cn1ccc(O)nc1=O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=C][C][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
Topological polar surface area: 117.0
XLogP: -3.7
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 20-oxoarachidonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an omega-oxo fatty acid anion, a polyunsaturated fatty acid anion and a long-chain fatty acid anion. It derives from an arachidonate. It is a conjugate base of a 20-oxoarachidonic acid.
IUPAC name: (5Z,8Z,11Z,14Z)-20-oxoicosa-5,8,11,14-tetraenoate
SMILES: O=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [O][=C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12,19H,2,5,8,11,13-18H2,(H,22,23)/p-1/b3-1-,6-4-,9-7-,12-10-
Topological polar surface area: 57.2
XLogP: 5.1
The molecule is a steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estrone 3-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILES: C[C@]12CC[C@@H]3c4ccc(O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1][C][C][C@H1][Ring2][Ring1][#Branch1][C@@H1][Ring2][Ring1][O][C][C][C][Ring2][Ring1][=C][=O]
InChI: InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
Topological polar surface area: 136.0
XLogP: 2.2
The molecule is a viscumneoside that is homoeriodictyol in which the hydroxy group at position 7 has been converted into the corresponding beta-D-glucopyranoside, the 2-hydroxy group of which has been converted to its beta-D-apiofuranoside derivative. Found in Viscum coloratum, an evergreen hemiparasitic plant whose stems and leaves are used in traditional Chinese medicine for the treatment of rheumatism. It has a role as a plant metabolite. It is a viscumneoside, a flavanone glycoside and a beta-D-glucoside. It derives from a beta-D-apiose and a homoeriodictyol.
IUPAC name: (2S)-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-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
SMILES: COc1cc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3O2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Branch1][=N][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][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][Ring2][Ring1][N][O][Ring2][Ring1][P][=C][C][=C][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C27H32O15/c1-37-17-4-11(2-3-13(17)30)16-7-15(32)20-14(31)5-12(6-18(20)40-16)39-25-23(22(34)21(33)19(8-28)41-25)42-26-24(35)27(36,9-29)10-38-26/h2-6,16,19,21-26,28-31,33-36H,7-10H2,1H3/t16-,19+,21+,22-,23+,24-,25+,26-,27+/m0/s1
Topological polar surface area: 234.0
XLogP: -0.7
The molecule is a alpha,beta-unsaturated monocarboxylic acid that is ethene substituted by a carboxy group. It has a role as a metabolite. It is a conjugate acid of an acrylate.
IUPAC name: prop-2-enoic acid
SMILES: C=CC(=O)O
SELFIES: [C][=C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Topological polar surface area: 37.3
XLogP: 0.3
The molecule is a member of the class of phenols that is o-cresol in which the hydrogen para to the hydroxy group is replaced by a chlorine. It is a member of phenols and a member of monochlorobenzenes. It derives from an o-cresol.
IUPAC name: 4-chloro-2-methylphenol
SMILES: Cc1cc(Cl)ccc1O
SELFIES: [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H7ClO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
Topological polar surface area: 20.2
XLogP: 2.8
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 21-hydroxyhenicosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 21-hydroxyhenicosanoic acid. It is a conjugate acid of an oscr#38(1-).
IUPAC name: 21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhenicosanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][O][O][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][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C27H52O6/c1-23-24(28)22-25(29)27(33-23)32-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-26(30)31/h23-25,27-29H,2-22H2,1H3,(H,30,31)/t23-,24+,25+,27+/m0/s1
Topological polar surface area: 96.2
XLogP: 8.1
The molecule is an N-substituted cadaverine that is cadaverine in which one of the amino groups has been converted to the corresponding acetamide. It has a role as a human metabolite. It is a secondary carboxamide, a primary amino compound, a member of acetamides and a N-substituted cadaverine. It derives from a cadaverine. It is a conjugate base of a N-acetylcadaverine(1+).
IUPAC name: N-(5-aminopentyl)acetamide
SMILES: CC(O)=NCCCCCN
SELFIES: [C][C][Branch1][C][O][=N][C][C][C][C][C][N]
InChI: InChI=1S/C7H16N2O/c1-7(10)9-6-4-2-3-5-8/h2-6,8H2,1H3,(H,9,10)
Topological polar surface area: 55.1
XLogP: -0.3
The molecule is a fatty amide resulting from the formal condensation of the carboxy group of cerotic acid with the amino group of (2S,3S,4R)-2-aminononane-1,3,4-triol and in which the primary hydroxy group of the resulting product has been converted to the corresponding alpha-D-galactopyranoside. It is a fatty amide, an alpha-D-galactoside and a monosaccharide derivative. It derives from a hexacosanoic acid.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCC
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][Branch1][C][O][=N][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][C][C][C][C]
InChI: InChI=1S/C41H81NO9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-36(45)42-33(37(46)34(44)29-27-6-4-2)32-50-41-40(49)39(48)38(47)35(31-43)51-41/h33-35,37-41,43-44,46-49H,3-32H2,1-2H3,(H,42,45)/t33-,34+,35+,37-,38-,39-,40+,41-/m0/s1
Topological polar surface area: 169.0
XLogP: 11.2
The molecule is a peptide cation obtained by deprotonation of the carboxy group and protonation of the primary amino and guanidino groups of [des-Phe(8), des-Arg(9)]-bradykinin. It is the major species at pH 7.3. It is a conjugate acid of a [des-Phe(8), des-Arg(9)]-bradykinin.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carboxylate
SMILES: N=C(N)NCCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C35H52N10O9/c36-22(10-4-14-39-35(37)38)31(50)44-16-6-12-26(44)33(52)43-15-5-11-25(43)30(49)40-19-28(47)41-23(18-21-8-2-1-3-9-21)29(48)42-24(20-46)32(51)45-17-7-13-27(45)34(53)54/h1-3,8-9,22-27,46H,4-7,10-20,36H2,(H,40,49)(H,41,47)(H,42,48)(H,53,54)(H4,37,38,39)/p+1/t22-,23-,24-,25-,26-,27-/m0/s1
Topological polar surface area: 302.0
XLogP: -4.0
The molecule is a disaccharide derivative consisting of two 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl units joined via an alpha-(2->4)-linkage with an O-allyl group at the anomeric centre. It has a role as an antigen.
IUPAC name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-hydroxy-2-prop-2-enoxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
SMILES: C=CCO[C@]1(C(=O)O)C[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O2)[C@@H](O)[C@@H]([C@H](O)CO)O1
SELFIES: [C][=C][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch2][Ring1][#C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring1][#C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][=C]
InChI: InChI=1S/C19H30O15/c1-2-3-31-18(16(27)28)5-11(13(26)15(33-18)10(24)7-21)32-19(17(29)30)4-8(22)12(25)14(34-19)9(23)6-20/h2,8-15,20-26H,1,3-7H2,(H,27,28)(H,29,30)/t8-,9-,10-,11-,12-,13-,14-,15-,18-,19-/m1/s1
Topological polar surface area: 253.0
XLogP: -3.5