Mrv0541 02231219392D 25 26 0 0 0 0 999 V2000 19.7775 -6.9255 0.0000 O 0 3 0 0 0 0 0 0 0 0 0 0 18.3486 -8.5754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6343 -4.8631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2054 -7.3380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2199 -9.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2054 -5.6881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.6897 -6.9056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0631 -7.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3486 -6.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4920 -8.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4920 -7.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0631 -8.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7775 -8.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6343 -7.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3486 -6.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2294 -8.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2294 -6.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6343 -5.6881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9197 -6.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9197 -6.1006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9770 -7.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9770 -8.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3486 -4.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2054 -8.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3163 -5.4531 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 18 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 14 19 1 0 0 0 0 15 18 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 M CHG 2 1 1 25 -1 M END > <DATABASE_ID> YMDB01733 > <DATABASE_NAME> YMDB > <SMILES> [Cl-].COC1=CC(=CC(OC)=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O > <INCHI_IDENTIFIER> InChI=1S/C17H14O7.ClH/c1-22-14-3-8(4-15(23-2)16(14)21)17-12(20)7-10-11(19)5-9(18)6-13(10)24-17;/h3-7H,1-2H3,(H3-,18,19,20,21);1H > <INCHI_KEY> KQIKOUUKQBTQBE-UHFFFAOYSA-N > <FORMULA> C17H15ClO7 > <MOLECULAR_WEIGHT> 366.75 > <EXACT_MASS> 366.050630541 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 33.10023805424608 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium chloride > <ALOGPS_LOGP> 2.58 > <JCHEM_LOGP> 2.8293 > <ALOGPS_LOGS> -4.20 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 6.798125916321235 > <JCHEM_PKA_STRONGEST_ACIDIC> 5.988279410536358 > <JCHEM_PKA_STRONGEST_BASIC> -4.612156909893124 > <JCHEM_POLAR_SURFACE_AREA> 112.52000000000002 > <JCHEM_REFRACTIVITY> 95.05859999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.30e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> malvidin chloride > <JCHEM_VEBER_RULE> 0 > <YMDB_ID> YMDB01733 > <GENERIC_NAME> Malvidin > <SYNONYMS> 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-Flavylium chloride; 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium chloride; 3',5'-Dimethoxy-3,4',5,7-tetrahydroxyflavylium acid anion; Enidin; Flavylium, 3,4',5,7-tetrahydroxy-3',5'-dimethoxy-, chloride; Malvidin chloride; Malvidol; Malvinidin; Oenidin; Primulidin; Syringidin; Syringidin chloride $$$$