Mrv1652305221920282D          

 24 26  0  0  0  0            999 V2000
    7.4106   -1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3778   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4619   -1.5487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0331   -0.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866   -1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075   -0.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7610   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -0.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897   -2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402   -2.2158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -1.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7154   -2.2347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 19  3  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014905

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)C1=C(O)C(O)=C2C(CCC3C(C)(C)CCCC23C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)

> <INCHI_KEY>
QRYRORQUOLYVBU-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27944937558823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,6-dihydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-4a-carboxylic acid

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
5.141634084666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.551732124188296

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.292945414120731

> <JCHEM_PKA_STRONGEST_BASIC>
-6.00916058522994

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
93.40579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carnosic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014905

> <GENERIC_NAME>
Carnosic acid

$$$$