Mrv0541 02241218532D          

 24 27  0  0  0  0            999 V2000
   -1.6915   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343   -0.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3710   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085   -1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    1.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.1134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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 17  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303453

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCCC(C)(C1C(C(O)=O)C13CC(CCC21)C(=C)C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-11-9-20-10-12(11)5-6-13(20)18(2)7-4-8-19(3,17(23)24)15(18)14(20)16(21)22/h12-15H,1,4-10H2,2-3H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
UJFQJDAESQJXTG-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20836249444401

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.586006612666667

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.895128856042078

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.216844489832517

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
89.00249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethyl-13-methylidenetetracyclo[10.2.1.0¹,⁹.0³,⁸]pentadecane-2,4-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0303453

> <GENERIC_NAME>
Gibberellin A12

$$$$