Mrv0541 02241210252D          

 31 34  0  0  0  0            999 V2000
    1.2533   -0.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    3.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    3.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.0884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903    0.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -0.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.0884    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.5859   -1.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408   -2.6547    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6658   -2.6547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9207   -1.8700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2533   -1.3852    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7053   -1.6151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507   -3.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -4.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  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 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 27  1  1  6  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
 23 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
FDB017304

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)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/C21H20O10/c1-28-15-4-9(2-3-12(15)24)20-16(30-21-19(27)18(26)17(8-22)31-21)7-11-13(25)5-10(23)6-14(11)29-20/h2-7,17-19,21-22,26-27H,8H2,1H3,(H2-,23,24,25)/p+1/t17-,18-,19+,21+/m1/s1

> <INCHI_KEY>
KGHFAKPGOXLHAB-BNDYYXHWSA-O

> <FORMULA>
C21H21O10

> <MOLECULAR_WEIGHT>
433.3854

> <EXACT_MASS>
433.113471892

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33865484929726

> <JCHEM_BIOAVAILABILITY>
1

> <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-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.0912000000000002

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538795589957727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3955253035299835

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
162.21

> <JCHEM_REFRACTIVITY>
114.77729999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <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-methoxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017304

> <GENERIC_NAME>
Peonidin 3-arabinoside

$$$$