Mrv0541 02241210532D          

 23 23  0  0  0  0            999 V2000
    1.4262    1.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4330    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2923    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    1.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    1.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2760    1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1493   -0.2086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776    0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696    1.8490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -1.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -1.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  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
 17 20  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029534

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C(COC1OC(CO)C(O)C(O)C1O)=C/CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,6,11-15,17-21H,1,5,7-9H2,2-3H3/b10-6+

> <INCHI_KEY>
WEHZDNHJZBEGME-UXBLZVDNSA-N

> <FORMULA>
C16H28O7

> <MOLECULAR_WEIGHT>
332.3893

> <EXACT_MASS>
332.18350325

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.770952523021556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.40411434966666676

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200070462264431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210511039444665

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2849634550554079

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
84.3946

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dien-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Betulalbuside A

> <CAS>
64776-96-1

> <SYNONYMS>
Betulalbuside B

$$$$