Mrv0541 02241211412D          

 30 33  0  0  0  0            999 V2000
   -1.7861   -1.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.0863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0863    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.3575    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    2.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411   -2.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3260   -2.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1106   -2.4283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1106   -1.6033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3260   -1.3484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0711   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -2.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -4.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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 26  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 22 29  1  6  0  0  0
 29 30  1  0  0  0  0
M  CHG  1  11   1
M  END
> <DATABASE_ID>
CHEM021919

> <DATABASE_NAME>
chemdb

> <SMILES>
OC[C@@H]1O[C@H](OC2=CC3=C(C=C(O)C=C3O)[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O10/c21-7-16-17(26)18(27)20(30-16)29-15-6-10-12(24)4-9(22)5-14(10)28-19(15)8-1-2-11(23)13(25)3-8/h1-6,16-18,20-21,26-27H,7H2,(H3-,22,23,24,25)/p+1/t16-,17-,18+,20-/m0/s1

> <INCHI_KEY>
SBBFXSBQYRSIPP-GNBUJSLZSA-O

> <FORMULA>
C20H19O10

> <MOLECULAR_WEIGHT>
419.3589

> <EXACT_MASS>
419.097821828

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
40.012050327796295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0594999999999994

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.457962066012986

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.388329710176589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
173.20999999999998

> <JCHEM_REFRACTIVITY>
110.29499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyanidin 3-arabinoside

> <CAS>
27214-72-8

$$$$