Mrv1533007141517462D          

 37 40  0  0  1  0            999 V2000
    2.4184    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6957   -0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2346   -1.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8898    1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919   -1.0329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0890   -0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -0.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5659   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455    2.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -1.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170   -0.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2991    0.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5813    1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    0.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -0.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6759    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938    1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -1.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -1.6371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4900    0.0129    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2045   -0.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1456    2.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093   -1.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.6490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -2.4621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  4  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  1  0  0  0
 14  6  1  6  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 21 20  1  4  0  0  0
 23 22  1  0  0  0  0
 24 20  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 22  1  0  0  0  0
 29 25  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  6  0  0  0
 31 24  1  1  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
 32 26  1  0  0  0  0
 33 11  1  0  0  0  0
 12 34  1  1  0  0  0
 35 13  1  0  0  0  0
 29 36  1  1  0  0  0
 30 37  1  1  0  0  0
M  END
> <DATABASE_ID>
FDB010227

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12CC[C@@]([H])(C1)[C@@](C)(CCC=C(C)CO)C2=C.[H]C12CC3([H])C[C@]1([H])C2(C)[C@]3(C)CCC=C(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3;1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,11-13,16H,4,6-9H2,1-3H3;5,13-14,16H,2,4,6-10H2,1,3H3/t11?,12-,13?,14+,15?;13-,14+,15+/m01/s1

> <INCHI_KEY>
MDCTURIGCBTRQI-DYLPIWLKSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
27.00616114841991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; 5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
2.8203870296666658

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.64402351693546

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797041136924284

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
67.46910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl]pent-2-en-1-ol; 5-[(1S,3R)-2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl]-2-methylpent-2-en-1-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB010227

> <GENERIC_NAME>
Sandalwood, yellow, oil (santalum album l.)

$$$$