Mrv0541 02241220062D          

 24 25  0  0  0  0            999 V2000
    2.1116    2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    2.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    1.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.7520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248    2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  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 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB015777

> <DATABASE_NAME>
foodb

> <SMILES>
C\C(CCC1C(=C)CCC2C1(C)CCCC2(C)C(O)=O)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h12,15-16H,2,5-11H2,1,3-4H3,(H,21,22)(H,23,24)/b13-12-

> <INCHI_KEY>
QYCOHMYDSOZCQD-SEYXRHQNSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.02183134417137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.671277583333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.175528929748271

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5724332023814025

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
93.63839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3Z)-4-carboxy-3-methylbut-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015777

> <GENERIC_NAME>
Dehydropinifolic acid

$$$$