1.0 2016-09-30 23:05:01 UTC 2020-05-11 20:40:39 UTC BMDB0003518 BMDB03518 Homocitric acid (R)-2-Hydroxy-1,2,4-butanetricarboxylic acid (R)-2-Hydroxybutane-1,2,4-tricarboxylic acid (R)-Homocitric acid 3-Hydroxy-3-carboxyadipic acid Homocitrate (R)-2-Hydroxy-1,2,4-butanetricarboxylate (R)-2-Hydroxybutane-1,2,4-tricarboxylate (R)-Homocitrate 3-Hydroxy-3-carboxyadipate 2-Hydroxybutane-1,2,4-tricarboxylate (2R)-2-Hydroxy-1,2,4-butanetricarboxylate (2R)-2-Hydroxy-1,2,4-butanetricarboxylic acid (±)-homocitrate (±)-homocitric acid 2-Hydroxy-1,2,4-butanetricarboxylate 2-Hydroxy-1,2,4-butanetricarboxylic acid Homocitric acid C7H10O7 206.1501 206.042652674 (2R)-2-hydroxybutane-1,2,4-tricarboxylic acid (R)-homocitric acid 13052-73-8 OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1 XKJVEVRQMLKSMO-SSDOTTSWSA-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 Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Tertiary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Carbonyl group Carboxylic acid Hydrocarbon derivative Hydroxy acid Organic oxide Organic oxygen compound Organooxygen compound Tertiary alcohol Tricarboxylic acid or derivatives Aliphatic acyclic compounds homocitric acid Solid logp -1.50 ALOGPS logs -0.03 ALOGPS logp -1 ChemAxon pka_strongest_acidic 3.09 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2R)-2-hydroxybutane-1,2,4-tricarboxylic acid ChemAxon average_mass 206.1501 ChemAxon mono_mass 206.042652674 ChemAxon smiles OC(=O)CC[C@@](O)(CC(O)=O)C(O)=O ChemAxon formula C7H10O7 ChemAxon inchi InChI=1S/C7H10O7/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h14H,1-3H2,(H,8,9)(H,10,11)(H,12,13)/t7-/m1/s1 ChemAxon inchikey XKJVEVRQMLKSMO-SSDOTTSWSA-N ChemAxon polar_surface_area 132.13 ChemAxon refractivity 40.38 ChemAxon polarizability 17.44 ChemAxon rotatable_bond_count 6 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::CMs 3362 Specdb::CMs 38618 Specdb::CMs 134940 Specdb::CMs 142674 Specdb::NmrOneD 28102 Specdb::NmrOneD 28103 Specdb::NmrOneD 28104 Specdb::NmrOneD 28105 Specdb::NmrOneD 28106 Specdb::NmrOneD 28107 Specdb::NmrOneD 28108 Specdb::NmrOneD 28109 Specdb::NmrOneD 28110 Specdb::NmrOneD 28111 Specdb::NmrOneD 28112 Specdb::NmrOneD 28113 Specdb::NmrOneD 28114 Specdb::NmrOneD 28115 Specdb::NmrOneD 28116 Specdb::NmrOneD 28117 Specdb::NmrOneD 28118 Specdb::NmrOneD 28119 Specdb::NmrOneD 28120 Specdb::NmrOneD 28121 Specdb::MsIr 2002 Specdb::MsIr 2003 Specdb::MsIr 2004 Specdb::MsMs 180018 Specdb::MsMs 180019 Specdb::MsMs 180020 Specdb::MsMs 182352 Specdb::MsMs 182353 Specdb::MsMs 182354 Specdb::MsMs 2660218 Specdb::MsMs 2660219 Specdb::MsMs 2660220 Specdb::MsMs 3018462 Specdb::MsMs 3018463 Specdb::MsMs 3018464 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C01251 FDB023186 388564 439459 52222 Homocitric acid 6943