Mrv1652309042000372D          

 32 35  0  0  0  0            999 V2000
   -1.6612    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9467   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323    0.0208    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2323   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0901    0.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -1.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    2.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    1.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -2.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1967   -4.1042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9112   -3.6917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9112   -2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1967   -2.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6256   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -4.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1967   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 19  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
FDB002603

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
RKWHWFONKJEUEF-GQUPQBGVSA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.3848

> <EXACT_MASS>
449.108386514

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.136011151714726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
0.38699999999999934

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457961070975373

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329617449456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
193.44

> <JCHEM_REFRACTIVITY>
116.25749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002603

> <GENERIC_NAME>
Cyanidin 3-glucoside

$$$$