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>
FDB002755

> <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>
FDB002755

> <GENERIC_NAME>
Petunidin

$$$$