Mrv0541 02241218392D          

 25 25  0  0  0  0            999 V2000
   -1.5616   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -8.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905   -6.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -5.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8471   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2963   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0107   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1542   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -7.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -6.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -6.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -5.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976   -4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -4.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8686   -3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012091

> <DATABASE_NAME>
foodb

> <SMILES>
CCC\C=C/C\C=C/CCCCCCCC1=C(C(O)=O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h4-5,7-8,15,17-18,23H,2-3,6,9-14,16H2,1H3,(H,24,25)/b5-4-,8-7-

> <INCHI_KEY>
KAOMOVYHGLSFHQ-UTOQUPLUSA-N

> <FORMULA>
C22H32O3

> <MOLECULAR_WEIGHT>
344.4877

> <EXACT_MASS>
344.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.230795155602614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzoic acid

> <ALOGPS_LOGP>
7.28

> <JCHEM_LOGP>
7.990802788333333

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.364273313389209

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407335510780507

> <JCHEM_PKA_STRONGEST_BASIC>
-6.287065354678508

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
106.9835

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012091

> <GENERIC_NAME>
Anacardic acid

$$$$