1.0 2016-09-30 22:48:28 UTC 2020-04-22 15:08:57 UTC BMDB0001874 BMDB01874 D-threo-Isocitric acid (+)-Threo-isocitric acid ISOCITRIC ACID (+)-Threo-isocitrate ISOCITRate D-Threo-isocitrate (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylate (1R,2S)-1-Hydroxypropane-1,2,3-tricarboxylic acid (2R,3S)-Isocitrate 3-Carboxy-2,3-dideoxy-L-threo-pentaric acid D-(+)-threo-Isocitric acid(2R,3S)-isocitric acid DS-threo-Isocitrate DS-threo-Isocitric acid ICI ICT threo-D-(+)-Isocitrate threo-D-(+)-Isocitric acid threo-DS(+)-Isocitrate threo-DS(+)-Isocitric acid threo-Isocitrate Isocitric acid, trisodium salt Isocitric acid, (11)C-labeled Isocitric acid, disodium salt Isocitric acid, calcium salt Isocitric acid, potassium salt Isocitric acid, sodium salt C6H8O7 192.1235 192.02700261 (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid threo-DS(+)-isocitrate 6061-97-8 O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 ODBLHEXUDAPZAU-ZAFYKAAXSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives Alpha hydroxy acids and derivatives Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monosaccharides Organic oxides Secondary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Beta-hydroxy acid Carbonyl group Carboxylic acid Hydrocarbon derivative Hydroxy acid Monosaccharide Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Tricarboxylic acid or derivatives Aliphatic acyclic compounds isocitric acid Solid logp -0.35 ALOGPS logs -0.56 ALOGPS logp -1.4 ChemAxon pka_strongest_acidic 3.07 ChemAxon pka_strongest_basic -4 ChemAxon iupac (1R,2S)-1-hydroxypropane-1,2,3-tricarboxylic acid ChemAxon average_mass 192.1235 ChemAxon mono_mass 192.02700261 ChemAxon smiles O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O ChemAxon formula C6H8O7 ChemAxon inchi InChI=1S/C6H8O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13)/t2-,4+/m0/s1 ChemAxon inchikey ODBLHEXUDAPZAU-ZAFYKAAXSA-N ChemAxon polar_surface_area 132.13 ChemAxon refractivity 35.72 ChemAxon polarizability 15.54 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1765 Specdb::MsMs 1766 Specdb::MsMs 1767 Specdb::MsMs 182742 Specdb::MsMs 182743 Specdb::MsMs 182744 Specdb::MsMs 183090 Specdb::MsMs 183091 Specdb::MsMs 183092 Specdb::MsMs 2789979 Specdb::MsMs 2789980 Specdb::MsMs 2789981 Specdb::MsMs 2915114 Specdb::MsMs 2915115 Specdb::MsMs 2915116 Specdb::MsIr 1417 Specdb::MsIr 1418 Specdb::MsIr 1419 Specdb::CMs 2836 Specdb::CMs 32007 Specdb::CMs 32008 Specdb::CMs 38161 Specdb::CMs 99717 Specdb::CMs 99718 Specdb::CMs 137919 Specdb::CMs 145653 Specdb::NmrTwoD 1091 Specdb::NmrTwoD 1712 Specdb::NmrOneD 1772 Specdb::NmrOneD 5149 Specdb::NmrOneD 5150 Specdb::NmrOneD 9782 Specdb::NmrOneD 9783 Specdb::NmrOneD 9784 Specdb::NmrOneD 9785 Specdb::NmrOneD 9786 Specdb::NmrOneD 9787 Specdb::NmrOneD 9788 Specdb::NmrOneD 9789 Specdb::NmrOneD 9790 Specdb::NmrOneD 9791 Specdb::NmrOneD 9792 Specdb::NmrOneD 9793 Specdb::NmrOneD 9794 Specdb::NmrOneD 9795 Specdb::NmrOneD 9796 Specdb::NmrOneD 9797 Specdb::NmrOneD 9798 Specdb::NmrOneD 9799 Specdb::NmrOneD 9800 Specdb::NmrOneD 9801 C00451 FDB012771 4477081 5318532 151 C00001188 THREO-DS-ISO-CITRATE 34579 3328 Wong, Chi Huey; Whitesides, George M. Enzyme-catalyzed transhydrogenation between nicotinamide cofactors and its application in organic synthesis. Journal of the American Chemical Society (1982), 104(12), 3542-4.