Mrv0541 02241217332D          

 42 46  0  0  0  0            999 V2000
   -2.5005   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 27  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  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 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023211

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2C2=C(O)C=C3OC(=CC(=O)C3=C2O)C2=CC=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-7-15-20(34)23(37)26(42-27-24(38)22(36)19(33)16(8-29)41-27)25(40-15)18-12(32)6-14-17(21(18)35)11(31)5-13(39-14)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2

> <INCHI_KEY>
RQTTXGQDIROLTQ-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
57.69775702898954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-1.821467417

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.50206612280177

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.196596382383968

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645025606539847

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
138.44549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isovitexin 2''-glucoside

> <CAS>
60767-80-8

> <SYNONYMS>
Isovitexin 2''-galactoside

$$$$