Mrv0541 02241208062D          

 27 29  0  0  0  0            999 V2000
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   -0.1643   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -1.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767   -1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492    0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6767    0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -0.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0241   -0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3091   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7390    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3091    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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 17  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 13  1  0  0  0  0
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 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031676

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)\C=C\C12OC1(C)CC(CC2(C)C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O8/c1-10(21)5-6-19-17(2,3)7-11(8-18(19,4)27-19)25-16-15(24)14(23)13(22)12(9-20)26-16/h5-6,10-16,20-24H,7-9H2,1-4H3/b6-5+

> <INCHI_KEY>
SMBCGBWABYMHIN-AATRIKPKSA-N

> <FORMULA>
C19H32O8

> <MOLECULAR_WEIGHT>
388.4526

> <EXACT_MASS>
388.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
41.402354424381514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-0.661847006

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196998010962417

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210218954387326

> <JCHEM_PKA_STRONGEST_BASIC>
-2.66840560418475

> <JCHEM_POLAR_SURFACE_AREA>
132.14000000000001

> <JCHEM_REFRACTIVITY>
95.59329999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({6-[(1E)-3-hydroxybut-1-en-1-yl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0031676

> <GENERIC_NAME>
5a,6a-Epoxy-7E-megastigmene-3a,9e-diol 3-glucoside

> <SYNONYMS>
(-)-Corchoionoside A; Corchoionoside A

$$$$