Mrv0541 02241221522D          

 32 35  0  0  0  0            999 V2000
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   -6.2837   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2837   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1403   -1.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2825   -2.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -3.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  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
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
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  4 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  1  0  0  0  0
  9 27  1  0  0  0  0
 12 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
FDB017159

> <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-WVXKDWSHSA-O

> <FORMULA>
C21H21O11

> <MOLECULAR_WEIGHT>
449.3848

> <EXACT_MASS>
449.108386514

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.04246655712965

> <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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-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>
cyanidin 3-O-β-D-galactoside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017159

> <GENERIC_NAME>
Cyanidin 3-galactoside

$$$$