Mrv2104 06072104322D          

 13 12  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
    4.1182    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8533    0.8402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -1.3440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -2.2562    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
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001817

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O3/c1-8(6-7-11)4-3-5-9(2)10(12)13/h5-6,11H,3-4,7H2,1-2H3,(H,12,13)/b8-6+,9-5+

> <INCHI_KEY>
SMFMBDDFGPDMMD-RFSWUZDDSA-N

> <FORMULA>
C10H16O3

> <MOLECULAR_WEIGHT>
184.235

> <EXACT_MASS>
184.109944375

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9945063787975383

> <JCHEM_AVERAGE_POLARIZABILITY>
20.734272136231542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.6940758949999994

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.33002421899427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7422511264394025

> <JCHEM_PKA_STRONGEST_BASIC>
-2.217047406800316

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
52.899300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$