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Showing structure for FDB022011 (3-Hexenedioic acid)
HMDB00393.mol Mrv1652305261923572D 10 9 0 0 0 0 999 V2000 -2.3621 0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7787 0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3984 -0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 0.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9818 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7787 -0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -0.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 -0.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9922 0.5338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 9 2 0 0 0 0 7 10 2 0 0 0 0 M END > <DATABASE_ID> FDB022011 > <DATABASE_NAME> foodb > <SMILES> OC(=O)C\C=C\CC(O)=O > <INCHI_IDENTIFIER> InChI=1S/C6H8O4/c7-5(8)3-1-2-4-6(9)10/h1-2H,3-4H2,(H,7,8)(H,9,10)/b2-1+ > <INCHI_KEY> YHGNXQAFNHCBTK-OWOJBTEDSA-N > <FORMULA> C6H8O4 > <MOLECULAR_WEIGHT> 144.1253 > <EXACT_MASS> 144.042258744 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 18 > <JCHEM_AVERAGE_POLARIZABILITY> 13.439568169189208 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3E)-hex-3-enedioic acid > <ALOGPS_LOGP> 0.29 > <JCHEM_LOGP> 0.12873270600000009 > <ALOGPS_LOGS> -1.12 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.555552302893718 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.774002953571271 > <JCHEM_POLAR_SURFACE_AREA> 74.6 > <JCHEM_REFRACTIVITY> 33.8556 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.09e+01 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-hexenedioic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB022011 (3-Hexenedioic acid)