Mrv1652309152000132D          

 22 24  0  0  0  0            999 V2000
10001.0894 9998.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2338 9997.7035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.806110002.2564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.2374 9999.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.802510000.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.237410001.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.233810000.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5193 9999.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5192 9998.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2337 9998.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.661310000.1874    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
 9998.9468 9999.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9468 9998.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6613 9998.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3758 9998.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3758 9999.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.519910001.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.805510001.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.090910001.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.090910000.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8053 9999.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.519910000.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
  1 15  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 16 20  1  0  0  0  0
 18  3  1  0  0  0  0
 22  4  1  0  0  0  0
 17  6  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
FDB002613

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/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)/p+1

> <INCHI_KEY>
JKHRCGUTYDNCLE-UHFFFAOYSA-O

> <FORMULA>
C15H11O7

> <MOLECULAR_WEIGHT>
303.2436

> <EXACT_MASS>
303.050477706

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
29.025667879318775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <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>
86.09399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002613

> <GENERIC_NAME>
Delphinidin

$$$$