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Showing structure for FDB002562 (Neochlorogenic acid)
Mrv1652310081920262D 30 31 0 0 1 0 999 V2000 6.4302 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1352 -4.4121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -5.1406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -4.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -3.7413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 8 1 1 0 0 0 0 8 2 1 0 0 0 0 8 5 2 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 10 9 2 0 0 0 0 11 6 1 0 0 0 0 12 7 1 0 0 0 0 13 4 1 0 0 0 0 14 11 1 0 0 0 0 14 12 1 0 0 0 0 16 6 1 0 0 0 0 16 7 1 0 0 0 0 16 15 1 6 0 0 0 17 9 1 0 0 0 0 18 10 1 0 0 0 0 11 19 1 6 0 0 0 20 13 2 0 0 0 0 14 21 1 6 0 0 0 22 15 2 0 0 0 0 23 15 1 0 0 0 0 16 24 1 1 0 0 0 12 25 1 1 0 0 0 25 13 1 0 0 0 0 26 2 1 0 0 0 0 27 4 1 0 0 0 0 11 28 1 1 0 0 0 12 29 1 6 0 0 0 14 30 1 6 0 0 0 M END > <DATABASE_ID> FDB002562 > <DATABASE_NAME> foodb > <SMILES> [H]\C(=C(\[H])C1=CC(O)=C(O)C=C1)C(=O)O[C@]1([H])C[C@](O)(C[C@@]([H])(O)[C@]1([H])O)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1 > <INCHI_KEY> CWVRJTMFETXNAD-NXLLHMKUSA-N > <FORMULA> C16H18O9 > <MOLECULAR_WEIGHT> 354.3087 > <EXACT_MASS> 354.095082174 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 43 > <JCHEM_AVERAGE_POLARIZABILITY> 33.11854824161928 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,3R,4S,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid > <ALOGPS_LOGP> 0.17 > <JCHEM_LOGP> -0.26852975799999984 > <ALOGPS_LOGS> -2.01 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 9.20854914523281 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.3338531471838464 > <JCHEM_PKA_STRONGEST_BASIC> -3.231823980915407 > <JCHEM_POLAR_SURFACE_AREA> 164.75 > <JCHEM_REFRACTIVITY> 83.2347 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.44e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> neochlorogenic acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for FDB002562 (Neochlorogenic acid)