Mrv0541 05061309172D          

 25 28  0  0  0  0            999 V2000
    0.0008    0.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4152    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0336    1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3008    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168    0.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194    0.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    1.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4646   -0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7584    0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    3.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832   -1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -1.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 10  1  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18  2  1  0  0  0  0
 18  5  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19  3  1  0  0  0  0
 19  6  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  1  0  0  0  0
 22 14  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  2  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015637

> <DATABASE_NAME>
foodb

> <SMILES>
CC12CCCC(C)(C1C(O)C(O)C13CC(C(O)CC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3,17(24)25)15(18)14(22)16(20)23/h11-16,21-23H,1,4-9H2,2-3H3,(H,24,25)

> <INCHI_KEY>
GDUDOACZUAVXMK-UHFFFAOYSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.93515317555391

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3,12-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.2713050233333338

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.516162490590627

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.471766508490703

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8946606933706124

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
91.75609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,12-trihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB015637

> <GENERIC_NAME>
6alpha,7alpha,12alpha-Trihydroxykaurenoic acid

$$$$