Mrv0541 02231219382D          

 23 24  0  0  0  0            999 V2000
   15.2141   -8.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2289   -4.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6989   -7.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2141   -7.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -9.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3576   -5.8276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7864   -7.4776    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   18.0720   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9285   -8.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2384   -5.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9861   -7.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -8.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9285   -7.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0720   -6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5010   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3576   -7.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5010   -6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9861   -6.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2384   -7.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6432   -7.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3576   -8.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7864   -5.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6462   -8.4178    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  CHG  2   7   1  23  -1
M  END
> <DATABASE_ID>
CHEM024704

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].OC1=CC(O)=C2C=C(O)C(=[O+]C2=C1)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7.ClH/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6;/h1-5H,(H5-,16,17,18,19,20,21);1H

> <INCHI_KEY>
FFNDMZIBVDSQFI-UHFFFAOYSA-N

> <FORMULA>
C15H11ClO7

> <MOLECULAR_WEIGHT>
338.697

> <EXACT_MASS>
338.019330413

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.038610069451725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1λ⁴-chromen-1-ylium chloride

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.7659

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.774949095281735

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.98281104030415

> <JCHEM_PKA_STRONGEST_BASIC>
-5.871441762515588

> <JCHEM_POLAR_SURFACE_AREA>
134.52

> <JCHEM_REFRACTIVITY>
86.09400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delphinidin chloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Delphinidin

> <CAS>
528-53-0

> <SYNONYMS>
Delphinidin 3-rhamnosylglucoside 7-xyloside; Delphinidin 3-xyloside 7-rhamnosylglucoside; Delphinidin galactoside; Delphinidin glycoside

$$$$