1.0 2010-04-08 22:10:55 UTC 2018-05-29 01:08:01 UTC FDB013819 Mumefural Isolated from fruit juice concentrate of Prunus mume (Japanese apricot) 2-Hydroxy-1,2,3-propanetricarboxylic acid, 1-[(5-formyl-2-furanyl)methyl] ester, 9CI C12H12O9 300.2183 300.048131982 2-{2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl}-2-hydroxybutanedioic acid 2-{2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl}-2-hydroxybutanedioic acid 222973-44-6 OC(=O)CC(O)(CC(=O)OCC1=CC=C(O1)C=O)C(O)=O InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18) FYDIRKLRXHXXHY-UHFFFAOYSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aromatic heteromonocyclic compounds Alpha hydroxy acids and derivatives Aryl-aldehydes Carboxylic acid esters Carboxylic acids Fatty acid esters Furans Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Alcohol Aldehyde Alpha-hydroxy acid Aromatic heteromonocyclic compound Aryl-aldehyde Carbonyl group Carboxylic acid Carboxylic acid ester Fatty acid ester Fatty acyl Furan Heteroaromatic compound Hydrocarbon derivative Hydroxy acid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tertiary alcohol Tricarboxylic acid or derivatives logp -0.26 ALOGPS logs -2.24 ALOGPS solubility 1.74e+00 g/l ALOGPS logp -0.76 ChemAxon pka_strongest_acidic 3.34 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac 2-{2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl}-2-hydroxybutanedioic acid ChemAxon average_mass 300.2183 ChemAxon mono_mass 300.048131982 ChemAxon smiles OC(=O)CC(O)(CC(=O)OCC1=CC=C(O1)C=O)C(O)=O ChemAxon formula C12H12O9 ChemAxon inchi InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18) ChemAxon inchikey FYDIRKLRXHXXHY-UHFFFAOYSA-N ChemAxon polar_surface_area 151.34 ChemAxon refractivity 63.86 ChemAxon polarizability 26.39 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19902 Specdb::CMs 44236 Specdb::CMs 167631 Specdb::MsMs 75498 Specdb::MsMs 75499 Specdb::MsMs 75500 Specdb::MsMs 135147 Specdb::MsMs 135148 Specdb::MsMs 135149 Specdb::MsMs 2430652 Specdb::MsMs 2430653 Specdb::MsMs 2430654 Specdb::MsMs 2508979 Specdb::MsMs 2508980 Specdb::MsMs 2508981 Specdb::NmrOneD 130398 Specdb::NmrOneD 130399 Specdb::NmrOneD 130400 Specdb::NmrOneD 130401 Specdb::NmrOneD 130402 Specdb::NmrOneD 130403 Specdb::NmrOneD 130404 Specdb::NmrOneD 130405 Specdb::NmrOneD 130406 Specdb::NmrOneD 130407 Specdb::NmrOneD 130408 Specdb::NmrOneD 130409 Specdb::NmrOneD 130410 Specdb::NmrOneD 130411 Specdb::NmrOneD 130412 Specdb::NmrOneD 130413 Specdb::NmrOneD 130414 Specdb::NmrOneD 130415 Specdb::NmrOneD 130416 Specdb::NmrOneD 130417 HMDB35179 #<Reference:0x000055ce33606b28>