Mrv0541 02241217182D          

 28 29  0  0  0  0            999 V2000
   -0.1909   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462   -1.4900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163   -0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    0.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    0.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4806    1.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9462    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    1.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229    3.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3703    1.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2321   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -2.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -1.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229   -1.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102   -3.1380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847   -3.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -3.1394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033243

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)\C=C\C1(O)C(C)(C)CC(CC1(C)O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
PASRVRCWYGWSDQ-AATRIKPKSA-N

> <FORMULA>
C19H32O9

> <MOLECULAR_WEIGHT>
404.452

> <EXACT_MASS>
404.204632622

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.73906428106724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-4-(1,2-dihydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)but-3-en-2-one

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-1.5902255423333342

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.794571997140995

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.126853649030203

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083541572856

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
98.10309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(1,2-dihydroxy-2,6,6-trimethyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pisumionoside

> <CAS>
371113-06-3

$$$$