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Showing structure for FDB001223 (Ascorbic acid)
Mrv0541 02241214332D 12 12 0 0 0 0 999 V2000 -1.6080 -1.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -1.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 -0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 0.8244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 -1.0717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 1.8143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7731 0.4120 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 3 6 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > <DATABASE_ID> FDB001223 > <DATABASE_NAME> foodb > <SMILES> OCC(O)C1OC(=O)C(O)=C1O > <INCHI_IDENTIFIER> InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 > <INCHI_KEY> CIWBSHSKHKDKBQ-UHFFFAOYSA-N > <FORMULA> C6H8O6 > <MOLECULAR_WEIGHT> 176.1241 > <EXACT_MASS> 176.032087988 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_AVERAGE_POLARIZABILITY> 15.03618939131739 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one > <ALOGPS_LOGP> -1.58 > <JCHEM_LOGP> -1.9135588756666668 > <ALOGPS_LOGS> 0.14 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.197701448341187 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.359917442787388 > <JCHEM_PKA_STRONGEST_BASIC> -2.979728932431362 > <JCHEM_POLAR_SURFACE_AREA> 107.22000000000001 > <JCHEM_REFRACTIVITY> 37.0321 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.45e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> C-level > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB001223 (Ascorbic acid)