Mrv0541 02241221572D          

 22 26  0  0  0  0            999 V2000
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   -1.8731   -0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8154    0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -1.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2592    0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0086    0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169   -0.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1815   -1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9508   -1.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7576   -1.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -2.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7003    1.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021677

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CC34CC1C2CC3C1(C)CCCC(C)(C1CC4)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-17-6-4-7-18(2,16(21)22)14(17)5-8-20-10-13-12(9-15(17)20)19(13,3)11-20/h12-15H,4-11H2,1-3H3,(H,21,22)

> <INCHI_KEY>
FLGAFUAMEXILLB-UHFFFAOYSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.451

> <EXACT_MASS>
302.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.39706490277031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.389679559000002

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.766291206353811

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
85.60559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9,13-trimethylpentacyclo[11.2.1.0¹,¹⁰.0⁴,⁹.0¹²,¹⁴]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021677

> <GENERIC_NAME>
19-Trachylobanoic acid

$$$$