Mrv2104 06072104322D          

 14 13  0  0  0  0            999 V2000
    3.4037   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -1.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    2.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -0.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9539   -2.4967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001810

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C10H18O4/c1-8(7-11)4-3-5-10(2,14)6-9(12)13/h4,11,14H,3,5-7H2,1-2H3,(H,12,13)/b8-4-

> <INCHI_KEY>
XBOMFRFUZPLPIE-YWEYNIOJNA-N

> <FORMULA>
C10H18O4

> <MOLECULAR_WEIGHT>
202.25

> <EXACT_MASS>
202.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954166236570681

> <JCHEM_AVERAGE_POLARIZABILITY>
21.837051512809047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-3,8-dihydroxy-3,7-dimethyloct-6-enoic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.35046751733333303

> <ALOGPS_LOGS>
-1.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.05694993534748

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.663181395713434

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797042756535324

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
53.6026

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-3,8-dihydroxy-3,7-dimethyloct-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$