Mrv0541 02241220162D          

 33 36  0  0  0  0            999 V2000
    0.7150   -0.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    2.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.9374    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5720    0.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1275   -2.8070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3824   -2.0223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7150   -1.5374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1670   -1.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6124   -3.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824   -3.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1532   -4.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  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
 23 24  1  0  0  0  0
 29  1  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  6  0  0  0
 26 32  1  1  0  0  0
 32 33  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
FDB017210

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O11/c1-29-14-3-9(4-15(30-2)18(14)26)21-16(32-22-20(28)19(27)17(8-23)33-22)7-11-12(25)5-10(24)6-13(11)31-21/h3-7,17,19-20,22-23,27-28H,8H2,1-2H3,(H2-,24,25,26)/p+1/t17-,19-,20+,22+/m1/s1

> <INCHI_KEY>
WNKBGLOGIZOFFU-PBVWOCPUSA-O

> <FORMULA>
C22H23O11

> <MOLECULAR_WEIGHT>
463.4114

> <EXACT_MASS>
463.124036578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.18764102749314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.8384999999999996

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4212633198912155

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928090395653

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
121.24049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017210

> <GENERIC_NAME>
Malvidin 3-arabinoside

$$$$