Mrv0541 02241209382D          

 30 30  0  0  0  0            999 V2000
   -4.2837    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2837    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    1.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5714    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -0.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2851   -0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -2.2683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0002    0.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM031253

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(CCC(O)C(C)(C)O)=C/CC\C(C)=C\C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O9/c1-12(8-9-15(23)21(3,4)28)6-5-7-13(2)10-16(24)30-20-19(27)18(26)17(25)14(11-22)29-20/h6,10,14-15,17-20,22-23,25-28H,5,7-9,11H2,1-4H3/b12-6+,13-10+

> <INCHI_KEY>
MSRVZJWXQUEINS-WAAHFECUSA-N

> <FORMULA>
C21H36O9

> <MOLECULAR_WEIGHT>
432.5051

> <EXACT_MASS>
432.23593275

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83072421711311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.3071985383333327

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.115969721856882

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.186045366558142

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810938220285514

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
109.63089999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucosyl (2E,6E,10x)-10,11-dihydroxy-2,6-farnesadienoate

> <CAS>
204927-92-4

$$$$