Mrv0541 02241209392D          

 34 37  0  0  0  0            999 V2000
    2.1425    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    2.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    3.7104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -3.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -3.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -2.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1423   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2368    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5703   -1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8557   -0.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
FDB017215

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(C)C(O)C(O)C1O)C(O)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O11/c1-9-18(26)20(28)21(29)23(32-9)34-17-8-12-13(25)6-11(24)7-14(12)33-22(17)10-4-15(30-2)19(27)16(5-10)31-3/h4-9,18,20-21,23,26,28-29H,1-3H3,(H2-,24,25,27)/p+1

> <INCHI_KEY>
IBKIPCPWNULPMQ-UHFFFAOYSA-O

> <FORMULA>
C23H25O11

> <MOLECULAR_WEIGHT>
477.438

> <EXACT_MASS>
477.139686642

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
47.09531189091054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.2515999999999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.4212632223974975

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.382928545990941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122004239460104

> <JCHEM_POLAR_SURFACE_AREA>
171.44

> <JCHEM_REFRACTIVITY>
125.6593

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017215

> <GENERIC_NAME>
Malvidin 3-rhamnoside

$$$$