Mrv0541 02241210252D          

 14 13  0  0  0  0            999 V2000
   -2.5020   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870   -1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  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
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011742

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O4/c1-8(6-11)4-3-5-10(2,14)9(13)7-12/h4,9,11-14H,3,5-7H2,1-2H3/b8-4+

> <INCHI_KEY>
WLZNCAXWAFHRLP-XBXARRHUSA-N

> <FORMULA>
C10H20O4

> <MOLECULAR_WEIGHT>
204.2634

> <EXACT_MASS>
204.136159128

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.736313530270735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.6849654813333338

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.721407474923318

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.164484984790068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042762302898

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
55.07339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-3,7-dimethyloct-6-ene-1,2,3,8-tetrol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011742

> <GENERIC_NAME>
(2xi,3xi,6E)-3,7-Dimethyl-6-octene-1,2,3,8-tetrol

$$$$