Mrv0541 08271307342D          

 17 19  0  0  0  0            999 V2000
    4.0071   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -2.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1341   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7772   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0627   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.3172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3482   -0.0797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  1  3  1  0  0  0  0
  6  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039525

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CCCC1(C)C2CC3C(C2)C13C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h9-12H,4-8H2,1-3H3,(H,16,17)

> <INCHI_KEY>
GDGGAJNITUJKMP-UHFFFAOYSA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.3499

> <EXACT_MASS>
236.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.83247115808753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpentanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.442463084666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.884444638757874

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
66.53569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpentanoic acid

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0039525

> <GENERIC_NAME>
Dihydro-alpha-santalic acid

> <SYNONYMS>
a-Santalan-12-oic acid; Dihydro-a-santalic acid

$$$$