Mrv1652307301922582D          

 17 17  0  0  0  0            999 V2000
 9999.629310000.4122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3439 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.057110000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7723 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.485510000.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1987 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.485510001.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.040910001.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.216010001.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7712 9998.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6293 9999.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.200610000.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.486110000.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4861 9999.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2006 9998.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9151 9999.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915110000.0006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  1  0  0  0
  1  9  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
 17 11  1  6  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB015053

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@]1(CCC(C)=CC1)[C@](C)(O)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m0/s1

> <INCHI_KEY>
RGZSQWQPBWRIAQ-LSDHHAIUSA-N

> <FORMULA>
C15H26O

> <MOLECULAR_WEIGHT>
222.3663

> <EXACT_MASS>
222.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
27.863086870988745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <JCHEM_LOGP>
3.911965512666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4708710633739094

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.1875

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB015053

> <GENERIC_NAME>
(-)-alpha-Bisabolol

$$$$