Mrv0541 02271201332D          

 34 37  0  0  0  0            999 V2000
   -0.7304   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7304    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    0.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    1.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4282    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1593    2.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    4.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    3.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    2.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    2.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5564    3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    3.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8420   -1.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8420   -0.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -0.0468    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5564   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6986   -2.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    3.2532    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 28 13  1  1  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
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  6  0  0  0
 26 30  1  1  0  0  0
 25 31  1  6  0  0  0
 24 32  1  1  0  0  0
 32 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
CHEM041552

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=C(C=C1O)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O12/c1-31-21-12(26)2-8(3-13(21)27)20-15(6-10-11(25)4-9(24)5-14(10)32-20)33-22-19(30)18(29)17(28)16(7-23)34-22/h2-6,16-19,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,17-,18+,19-,22-/m1/s1

> <INCHI_KEY>
JMQNGULBWFJHCJ-NFSXTHTRSA-O

> <FORMULA>
C22H23O12

> <MOLECULAR_WEIGHT>
479.4108

> <EXACT_MASS>
479.1189512

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17255599001567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
0.1343000000000003

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.576276841954222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3968959855342336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923799280262

> <JCHEM_POLAR_SURFACE_AREA>
202.67

> <JCHEM_REFRACTIVITY>
122.72069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
4'-Methyldelphinidin 3-glucoside

$$$$