Mrv0541 02241210442D          

 52 57  0  0  0  0            999 V2000
   -0.0007   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -5.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -3.9188    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -3.5730   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5730    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580    5.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 40  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 49  2  0  0  0  0
 47 48  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
M  CHG  1  27   1
M  END
> <DATABASE_ID>
CHEM034391

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1

> <INCHI_KEY>
KMIJRKZNTFVLAI-UHFFFAOYSA-O

> <FORMULA>
C35H35O17

> <MOLECULAR_WEIGHT>
727.6422

> <EXACT_MASS>
727.187424694

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
71.02887901531759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3564999999999996

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.453431698968182

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.387902861036404

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879805135386

> <JCHEM_POLAR_SURFACE_AREA>
278.65999999999997

> <JCHEM_REFRACTIVITY>
184.25690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyanidin 3-(6''-p-coumarylsambubioside)

> <CAS>
162972-64-7

$$$$