1.0 2020-04-02 17:46:10 UTC 2020-04-02 17:46:12 UTC FDB097295 Histidine-betaxanthin C54H96O6 841.356 840.720690811 (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,51H,4-6,8-9,11-15,17-18,20,22-23,26,28-50H2,1-3H3/b10-7-,19-16-,24-21-,27-25-/t51-/m0/s1 UQVNCTOQWNCEKB-WPEWBBDFSA-N belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Histidine and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Amino acids Azacyclic compounds Carbonyl compounds Carboxylic acids Dialkylamines Enamines Heteroaromatic compounds Hydrocarbon derivatives Imidazolyl carboxylic acids and derivatives L-alpha-amino acids Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Shiff bases Tetrahydropyridines Tricarboxylic acids and derivatives Aldimine Alpha-amino acid Amine Amino acid Aromatic heteromonocyclic compound Azacycle Azole Carbonyl group Carboxylic acid Enamine Heteroaromatic compound Histidine or derivatives Hydrocarbon derivative Hydropyridine Imidazole Imidazolyl carboxylic acid derivative Imine L-alpha-amino acid Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Propargyl-type 1,3-dipolar organic compound Secondary aliphatic amine Secondary amine Shiff base Tetrahydropyridine Tricarboxylic acid or derivatives logp 0.61 ALOGPS logs -3.43 ALOGPS solubility 1.30e-01 g/l ALOGPS logp -5.7 ChemAxon pka_strongest_acidic 1.52 ChemAxon pka_strongest_basic 8.81 ChemAxon iupac (2S,4E)-4-[(2Z)-2-{[1-carboxy-2-(1H-imidazol-4-yl)ethyl]imino}ethylidene]-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid ChemAxon average_mass 841.356 ChemAxon mono_mass 840.720690811 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCC ChemAxon formula C54H96O6 ChemAxon inchi InChI=1S/C54H96O6/c1-4-7-10-13-16-19-22-25-27-30-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,51H,4-6,8-9,11-15,17-18,20,22-23,26,28-50H2,1-3H3/b10-7-,19-16-,24-21-,27-25-/t51-/m0/s1 ChemAxon inchikey UQVNCTOQWNCEKB-WPEWBBDFSA-N ChemAxon polar_surface_area 164.97 ChemAxon refractivity 85.31 ChemAxon polarizability 33.15 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 239932 Specdb::MsMs 239933 Specdb::MsMs 239934 Specdb::MsMs 241987 Specdb::MsMs 241988 Specdb::MsMs 241989 Milk (Cow) Type 2 specific 12.86 71.0 0.21 uM Prickly pear Type 1 specific Opuntia 106975 Swiss chard Type 1 specific Beta vulgaris ssp. cicla 1527200