Mrv1652303062020162D 23 25 0 0 0 0 999 V2000 10000.7363 9998.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.8802 9999.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10003.596210000.2027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.452310002.2640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10002.880210001.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.8812 9997.7159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9996.453710000.2027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9997.881910000.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1674 9999.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.1674 9998.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9997.8818 9998.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.308810000.1979 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 9998.5943 9999.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9998.5943 9998.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9999.3088 9998.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0233 9998.9603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.0233 9999.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.451610001.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.737210001.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10000.737210000.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.4516 9999.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.166110000.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.166110001.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 9 7 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 1 16 1 0 0 0 0 13 8 2 0 0 0 0 11 14 2 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 17 20 1 0 0 0 0 22 2 1 0 0 0 0 23 5 1 0 0 0 0 18 4 1 0 0 0 0 M CHG 1 12 1 M END > <DATABASE_ID> FDB017320 > <DATABASE_NAME> foodb > <SMILES> COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O > <INCHI_IDENTIFIER> InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 > <INCHI_KEY> AFOLOMGWVXKIQL-UHFFFAOYSA-O > <FORMULA> C16H13O7 > <MOLECULAR_WEIGHT> 317.2702 > <EXACT_MASS> 317.06612777 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 36 > <JCHEM_AVERAGE_POLARIZABILITY> 31.09922292192083 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium > <ALOGPS_LOGP> 2.43 > <JCHEM_LOGP> 2.797599999999999 > <ALOGPS_LOGS> -3.93 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.813704967776694 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.99308793532469 > <JCHEM_PKA_STRONGEST_BASIC> -4.912946742864687 > <JCHEM_POLAR_SURFACE_AREA> 123.52000000000001 > <JCHEM_REFRACTIVITY> 90.57629999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.16e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1lambda4-chromen-1-ylium > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB017320 > <GENERIC_NAME> Petunidin 3-(p-coumaroylglucoside) $$$$