Mrv1652309042000392D          

 33 36  0  0  1  0            999 V2000
    8.0959   -5.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -4.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243   -4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251   -5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2404   -5.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9554   -5.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507   -4.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348   -4.0889    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   11.6626   -4.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769   -4.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883   -4.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0838   -3.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3618   -2.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6533   -3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7950   -2.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3538   -2.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6715   -5.7358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6747   -6.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9633   -6.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   -7.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6787   -8.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3934   -7.7924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3939   -6.9647    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1060   -6.5482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1081   -8.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6788   -9.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2501   -8.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5355   -7.7930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8050   -4.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8108   -6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -4.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -4.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 32  1  2  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  5  6  2  0  0  0  0
 12 15  1  0  0  0  0
  3  2  2  0  0  0  0
 13 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  2 32  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  3  1  0  0  0  0
  7  9  1  0  0  0  0
  1 30  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 10  2  0  0  0  0
 23 24  1  6  0  0  0
  3  4  1  0  0  0  0
 22 25  1  1  0  0  0
 10 11  1  0  0  0  0
 21 26  1  6  0  0  0
 30  4  2  0  0  0  0
 20 27  1  1  0  0  0
 11 12  2  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
 11 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
FDB017191

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1

> <INCHI_KEY>
XENHPQQLDPAYIJ-PEVLUNPASA-O

> <FORMULA>
C21H21O12

> <MOLECULAR_WEIGHT>
465.3842

> <EXACT_MASS>
465.103301136

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
43.79860266792074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.10259999999999869

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.29353247768773

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.366609768744095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483954110345156

> <JCHEM_POLAR_SURFACE_AREA>
213.67

> <JCHEM_REFRACTIVITY>
118.23839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.54e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017191

> <GENERIC_NAME>
Delphinidin 3-glucoside

$$$$