Mrv1652303102018242D          

 24 27  0  0  1  0            999 V2000
   26.7034  -19.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.9929  -19.5648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.7034  -20.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4216  -19.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2756  -19.9733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0001  -18.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9896  -21.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4288  -18.7511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2756  -20.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.5645  -19.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2684  -19.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7141  -18.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5574  -21.2132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.8434  -19.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8434  -20.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418  -21.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9896  -20.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2720  -21.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.4335  -20.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1516  -19.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9668  -18.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7757  -22.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5513  -22.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3499  -22.7548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  1  0  0  0  0
  2 17  1  1  0  0  0
  9 18  1  1  0  0  0
  1 19  1  1  0  0  0
  1  2  1  0  0  0  0
  8 20  1  1  0  0  0
 19 20  1  0  0  0  0
  1  3  1  0  0  0  0
 20 21  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
 13 22  1  6  0  0  0
  2  6  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005672

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1

> <INCHI_KEY>
NIKHGUQULKYIGE-OTCXFQBHSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
35.31868003107545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.8078307643333345

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.839023750520022

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.36359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB005672

> <GENERIC_NAME>
(-)-Kaur-16-en-19-oic acid

$$$$