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Showing structure for FDB002542 (Bergapten)
Bergapten Mrv1652305201900042D 16 18 0 0 0 0 999 V2000 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -1.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -2.6029 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 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 3 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 1 0 0 0 0 M END > <DATABASE_ID> FDB002542 > <DATABASE_NAME> foodb > <SMILES> COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 > <INCHI_IDENTIFIER> InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 > <INCHI_KEY> BGEBZHIAGXMEMV-UHFFFAOYSA-N > <FORMULA> C12H8O4 > <MOLECULAR_WEIGHT> 216.192 > <EXACT_MASS> 216.042258738 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 24 > <JCHEM_AVERAGE_POLARIZABILITY> 20.8726120878251 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 4-methoxy-7H-furo[3,2-g]chromen-7-one > <ALOGPS_LOGP> 2.12 > <JCHEM_LOGP> 1.7848117503333332 > <ALOGPS_LOGS> -3.16 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -2.830371964296339 > <JCHEM_POLAR_SURFACE_AREA> 48.67 > <JCHEM_REFRACTIVITY> 56.85290000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.48e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> bergapten > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB002542 (Bergapten)