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Showing structure for FDB002427 (Rosmarinic acid)
Mrv1652309121720492D 28 29 0 0 0 0 999 V2000 3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 1 2 0 0 0 0 5 2 2 0 0 0 0 6 3 2 0 0 0 0 10 1 1 0 0 0 0 10 3 1 0 0 0 0 10 7 2 0 0 0 0 11 2 1 0 0 0 0 11 8 2 0 0 0 0 11 9 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 7 1 0 0 0 0 14 12 2 0 0 0 0 15 8 1 0 0 0 0 15 13 2 0 0 0 0 16 9 1 0 0 0 0 17 6 1 0 0 0 0 18 16 1 0 0 0 0 19 12 1 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 22 15 1 0 0 0 0 23 17 2 0 0 0 0 24 18 2 0 0 0 0 25 18 1 0 0 0 0 26 16 1 0 0 0 0 26 17 1 0 0 0 0 27 3 1 0 0 0 0 28 6 1 0 0 0 0 M END > <DATABASE_ID> FDB002427 > <DATABASE_NAME> foodb > <SMILES> [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)OC(CC1=CC(O)=C(O)C=C1)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+ > <INCHI_KEY> DOUMFZQKYFQNTF-ZZXKWVIFSA-N > <FORMULA> C18H16O8 > <MOLECULAR_WEIGHT> 360.3148 > <EXACT_MASS> 360.084517488 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 42 > <JCHEM_AVERAGE_POLARIZABILITY> 34.38237578122687 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid > <ALOGPS_LOGP> 2.57 > <JCHEM_LOGP> 3.004126281 > <ALOGPS_LOGS> -3.95 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 8.944066768560225 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.1312932183061957 > <JCHEM_PKA_STRONGEST_BASIC> -6.28376227950831 > <JCHEM_POLAR_SURFACE_AREA> 144.51999999999998 > <JCHEM_REFRACTIVITY> 90.95009999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.07e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> rosmarinic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB002427 (Rosmarinic acid)