Mrv0541 02241214442D          

 31 34  0  0  0  0            999 V2000
    1.0719   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    1.0312    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.2150    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044   -1.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.7133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4843   -2.7133    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7393   -1.9287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0719   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5239   -1.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -3.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101   -4.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  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
 20 21  2  0  0  0  0
 27  1  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
 23 27  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
CHEM021917

> <DATABASE_NAME>
chemdb

> <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]1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O11/c21-6-15-17(27)18(28)20(31-15)30-14-5-9-10(23)3-8(22)4-13(9)29-19(14)7-1-11(24)16(26)12(25)2-7/h1-5,15,17-18,20-21,27-28H,6H2,(H4-,22,23,24,25,26)/p+1/t15-,17+,18-,20+/m0/s1

> <INCHI_KEY>
WIEYMFHXYNRELM-ZNWBIBPKSA-O

> <FORMULA>
C20H19O11

> <MOLECULAR_WEIGHT>
435.3583

> <EXACT_MASS>
435.09273645

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39017815788103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7750999999999988

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.293533114798032

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.36660985430888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9811524252368704

> <JCHEM_POLAR_SURFACE_AREA>
193.43999999999997

> <JCHEM_REFRACTIVITY>
112.27589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Delphinidin 3-arabinoside

> <CAS>
28500-01-8

$$$$