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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:37:49 UTC

Update Date

2022-03-07 02:56:50 UTC

HMDB ID

HMDB0040998

Secondary Accession Numbers

HMDB40998

Metabolite Identification

Common Name

7(14)-Farnesene-9,12-diol

Description

7(14)-Farnesene-9,12-diol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on 7(14)-Farnesene-9,12-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0040998
     RDKit          3D
7(14)-Farnesene-9,12-diol
 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.1692    0.5556    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.4326   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.4931   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.0333   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -0.0249   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -0.7670   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.4329    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.1992    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.2680    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.2400   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.4459   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.2995   -2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.3838   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.2529    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.9916    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.7782    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.1609    1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.2288    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.0334    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.4061   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.0193   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.7851   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.6037    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3553   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8320   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -1.5427   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -2.3908    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7336    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7871    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383    0.6782   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -0.3687    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.4108    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    1.1052    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.2759    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.8793   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.9846   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    1.2196   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -0.6339   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -0.9740   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.2124   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.9532   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.6593    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8371    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.1015    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.1771   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -1.5730    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.3308    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
M  END

  Mrv0541 05061312182D          

 17 16  0  0  0  0            999 V2000
   -4.8395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040998

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCC(=C)CC(O)CC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C15H30O2/c1-5-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16/h12,14-17H,3,5-11H2,1-2,4H3

> <INCHI_KEY>
VBYQXYSSKALZIL-UHFFFAOYSA-N

> <FORMULA>
C15H30O2

> <MOLECULAR_WEIGHT>
242.3975

> <EXACT_MASS>
242.224580204

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.52436244615007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,10-dimethyl-6-methylidenedodecane-1,4-diol

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.5665179470000004

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.661654001341368

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.005994117485827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.590644766403673

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
73.9587

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,10-dimethyl-6-methylidenedodecane-1,4-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040998
     RDKit          3D
7(14)-Farnesene-9,12-diol
 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.1692    0.5556    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.4326   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.4931   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.0333   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -0.0249   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -0.7670   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.4329    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.1992    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.2680    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.2400   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.4459   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.2995   -2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.3838   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.2529    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.9916    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.7782    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.1609    1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.2288    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.0334    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.4061   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.0193   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.7851   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.6037    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3553   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8320   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -1.5427   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -2.3908    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7336    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7871    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383    0.6782   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -0.3687    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.4108    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    1.1052    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.2759    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.8793   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.9846   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    1.2196   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -0.6339   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -0.9740   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.2124   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.9532   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.6593    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8371    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.1015    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.1771   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -1.5730    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.3308    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -9.034  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.366  -3.025   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.032  -3.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.303  -3.025   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.699  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.033  -5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.365  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.302  -5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.969  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.637  -5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.366  -4.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.032  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.303  -4.565   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.636  -4.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.971  -4.565   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.636  -3.025   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5    1   12                                                       
CONECT    6    7    8                                                       
CONECT    7    6   12                                                       
CONECT    8    6   13                                                       
CONECT    9   13   15                                                       
CONECT   10   14   15                                                       
CONECT   11   14   16                                                       
CONECT   12    2    5    7                                                  
CONECT   13    3    8    9                                                  
CONECT   14    4   10   11                                                  
CONECT   15    9   10   17                                                  
CONECT   16   11                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0040998
HETATM    1  C1  UNL     1      -0.169   0.556   0.798  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.177   0.433  -0.468  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.533  -0.493  -1.374  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.823  -1.033  -0.847  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.903  -0.025  -0.624  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.112  -0.767  -0.069  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.750  -1.433   1.219  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.246   0.199   0.125  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.816   1.268   1.094  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.321   1.240  -0.993  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.383   0.446  -1.629  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.901  -0.299  -2.734  1.00  0.00           O  
HETATM   13  C12 UNL     1       3.300  -0.384  -0.831  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.189   0.253   0.167  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.589   0.992   1.300  1.00  0.00           C  
HETATM   16  C15 UNL     1       5.160  -0.778   0.755  1.00  0.00           C  
HETATM   17  O2  UNL     1       5.977  -0.161   1.681  1.00  0.00           O  
HETATM   18  H1  UNL     1       0.328   1.229   1.492  1.00  0.00           H  
HETATM   19  H2  UNL     1      -0.962  -0.033   1.236  1.00  0.00           H  
HETATM   20  H3  UNL     1       0.103  -1.406  -1.586  1.00  0.00           H  
HETATM   21  H4  UNL     1      -0.783   0.019  -2.341  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.248  -1.785  -1.575  1.00  0.00           H  
HETATM   23  H6  UNL     1      -1.588  -1.604   0.101  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.165   0.355  -1.665  1.00  0.00           H  
HETATM   25  H8  UNL     1      -2.592   0.832  -0.053  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.464  -1.543  -0.777  1.00  0.00           H  
HETATM   27  H10 UNL     1      -3.193  -2.391   1.079  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.674  -1.734   1.792  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.146  -0.787   1.866  1.00  0.00           H  
HETATM   30  H13 UNL     1      -5.538   0.678  -0.813  1.00  0.00           H  
HETATM   31  H14 UNL     1      -6.135  -0.369   0.499  1.00  0.00           H  
HETATM   32  H15 UNL     1      -5.548   1.411   1.930  1.00  0.00           H  
HETATM   33  H16 UNL     1      -3.833   1.105   1.542  1.00  0.00           H  
HETATM   34  H17 UNL     1      -4.767   2.276   0.595  1.00  0.00           H  
HETATM   35  H18 UNL     1       1.711   1.879  -0.198  1.00  0.00           H  
HETATM   36  H19 UNL     1       0.922   1.985  -1.768  1.00  0.00           H  
HETATM   37  H20 UNL     1       3.051   1.220  -2.167  1.00  0.00           H  
HETATM   38  H21 UNL     1       2.706  -0.634  -3.218  1.00  0.00           H  
HETATM   39  H22 UNL     1       3.963  -0.974  -1.558  1.00  0.00           H  
HETATM   40  H23 UNL     1       2.757  -1.212  -0.280  1.00  0.00           H  
HETATM   41  H24 UNL     1       4.865   0.953  -0.437  1.00  0.00           H  
HETATM   42  H25 UNL     1       2.597   0.659   1.599  1.00  0.00           H  
HETATM   43  H26 UNL     1       4.248   0.837   2.222  1.00  0.00           H  
HETATM   44  H27 UNL     1       3.572   2.101   1.126  1.00  0.00           H  
HETATM   45  H28 UNL     1       5.721  -1.177  -0.123  1.00  0.00           H  
HETATM   46  H29 UNL     1       4.528  -1.573   1.206  1.00  0.00           H  
HETATM   47  H30 UNL     1       6.919  -0.331   1.430  1.00  0.00           H  
CONECT    1    2    2   18   19
CONECT    2    3   10
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7    8   26
CONECT    7   27   28   29
CONECT    8    9   30   31
CONECT    9   32   33   34
CONECT   10   11   35   36
CONECT   11   12   13   37
CONECT   12   38
CONECT   13   14   39   40
CONECT   14   15   16   41
CONECT   15   42   43   44
CONECT   16   17   45   46
CONECT   17   47
END

HMDB0040998
     RDKit          3D
7(14)-Farnesene-9,12-diol
 47 46  0  0  0  0  0  0  0  0999 V2000
   -0.1692    0.5556    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    0.4326   -0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334   -0.4931   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228   -1.0333   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9026   -0.0249   -0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -0.7670   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500   -1.4329    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2464    0.1992    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162    1.2680    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.2400   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    0.4459   -1.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011   -0.2995   -2.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -0.3838   -0.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    0.2529    0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    0.9916    1.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.7782    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.1609    1.6811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280    1.2288    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.0334    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.4061   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    0.0193   -2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.7851   -1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879   -1.6037    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1645    0.3553   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8320   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4639   -1.5427   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1928   -2.3908    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738   -1.7336    1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7871    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5383    0.6782   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1349   -0.3687    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5477    1.4108    1.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    1.1052    1.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7668    2.2759    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.8793   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9217    1.9846   -1.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    1.2196   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060   -0.6339   -3.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -0.9740   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.2124   -0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    0.9532   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.6593    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8371    2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.1015    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214   -1.1771   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -1.5730    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.3308    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,10-Dimethyl-6-methylene-1,4-dodecanediol	HMDB

Chemical Formula

C₁₅H₃₀O₂

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

IUPAC Name

2,10-dimethyl-6-methylidenedodecane-1,4-diol

Traditional Name

2,10-dimethyl-6-methylidenedodecane-1,4-diol

CAS Registry Number

160775-29-1

SMILES

CCC(C)CCCC(=C)CC(O)CC(C)CO

InChI Identifier

InChI=1S/C15H30O2/c1-5-12(2)7-6-8-13(3)9-15(17)10-14(4)11-16/h12,14-17H,3,5-11H2,1-2,4H3

InChI Key

VBYQXYSSKALZIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Farsesane sesquiterpenoid
Sesquiterpenoid
Fatty alcohol
Fatty acyl
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040998)

Source

Endogenous

Endogenous (HMDB: HMDB0040998)

Plant

Plant (HMDB: HMDB0040998)

Animal

Animal (HMDB: HMDB0040998)

Exogenous

Food

Food (HMDB: HMDB0040998)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0040998)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040998)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040998)

Lipid metabolism pathway (HMDB: HMDB0040998)

Cellular process

Cell signaling (HMDB: HMDB0040998)

Biochemical process

Lipid transport (HMDB: HMDB0040998)

Role

Biological role

Energy source (HMDB: HMDB0040998)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040998)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	4.25	ALOGPS
logP	3.57	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	73.96 m³·mol⁻¹	ChemAxon
Polarizability	30.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	161.585	31661259
DarkChem	[M-H]-	160.566	31661259
DeepCCS	[M+H]+	164.418	30932474
DeepCCS	[M-H]-	162.06	30932474
DeepCCS	[M-2H]-	196.349	30932474
DeepCCS	[M+Na]+	171.596	30932474
AllCCS	[M+H]+	167.9	32859911
AllCCS	[M+H-H2O]+	164.6	32859911
AllCCS	[M+NH4]+	171.0	32859911
AllCCS	[M+Na]+	171.8	32859911
AllCCS	[M-H]-	166.5	32859911
AllCCS	[M+Na-2H]-	168.0	32859911
AllCCS	[M+HCOO]-	169.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7(14)-Farnesene-9,12-diol	CCC(C)CCCC(=C)CC(O)CC(C)CO	2679.8	Standard polar	33892256
7(14)-Farnesene-9,12-diol	CCC(C)CCCC(=C)CC(O)CC(C)CO	1717.4	Standard non polar	33892256
7(14)-Farnesene-9,12-diol	CCC(C)CCCC(=C)CC(O)CC(C)CO	1801.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7(14)-Farnesene-9,12-diol,1TMS,isomer #1	C=C(CCCC(C)CC)CC(CC(C)CO)O[Si](C)(C)C	1802.4	Semi standard non polar	33892256
7(14)-Farnesene-9,12-diol,1TMS,isomer #2	C=C(CCCC(C)CC)CC(O)CC(C)CO[Si](C)(C)C	1865.3	Semi standard non polar	33892256
7(14)-Farnesene-9,12-diol,2TMS,isomer #1	C=C(CCCC(C)CC)CC(CC(C)CO[Si](C)(C)C)O[Si](C)(C)C	1877.3	Semi standard non polar	33892256
7(14)-Farnesene-9,12-diol,1TBDMS,isomer #1	C=C(CCCC(C)CC)CC(CC(C)CO)O[Si](C)(C)C(C)(C)C	2019.2	Semi standard non polar	33892256
7(14)-Farnesene-9,12-diol,1TBDMS,isomer #2	C=C(CCCC(C)CC)CC(O)CC(C)CO[Si](C)(C)C(C)(C)C	2078.5	Semi standard non polar	33892256
7(14)-Farnesene-9,12-diol,2TBDMS,isomer #1	C=C(CCCC(C)CC)CC(CC(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2329.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7(14)-Farnesene-9,12-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmi-9630000000-104b4692d1ed2d110bc0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7(14)-Farnesene-9,12-diol GC-MS (2 TMS) - 70eV, Positive	splash10-00fs-9367000000-4af4fab1b869642461d3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7(14)-Farnesene-9,12-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 10V, Positive-QTOF	splash10-004l-0090000000-41b5be23d3c64b669783	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 20V, Positive-QTOF	splash10-0a70-9550000000-ba1e0ac9673046b2f8fe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 40V, Positive-QTOF	splash10-0a4i-9200000000-e8673a0a0f409dcf4098	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 10V, Negative-QTOF	splash10-0006-0090000000-e6a08acb74af266c46fd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 20V, Negative-QTOF	splash10-006x-2390000000-99356b01b60f0cb51a59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 40V, Negative-QTOF	splash10-05g0-9610000000-6a32353ca5e0c4815a99	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 10V, Negative-QTOF	splash10-0006-0090000000-d9dce18206136dd8216d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 20V, Negative-QTOF	splash10-01w3-3980000000-8daeb7cd30efaa878ba5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 40V, Negative-QTOF	splash10-00di-9310000000-c57baa1c27151640d210	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 10V, Positive-QTOF	splash10-004m-9540000000-bf05acf5369c9164ae09	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 20V, Positive-QTOF	splash10-05nb-9100000000-24fc72951ee08be1cbeb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7(14)-Farnesene-9,12-diol 40V, Positive-QTOF	splash10-0a4i-9000000000-4966b213f71171b065d7	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020858

KNApSAcK ID

Not Available

Chemspider ID

35015072

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131753009

PDB ID

Not Available

ChEBI ID

172096

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 7(14)-Farnesene-9,12-diol (HMDB0040998)

MOL for HMDB0040998 (7(14)-Farnesene-9,12-diol)

3D MOL for HMDB0040998 (7(14)-Farnesene-9,12-diol)

3D SDF for HMDB0040998 (7(14)-Farnesene-9,12-diol)

3D-SDF for HMDB0040998 (7(14)-Farnesene-9,12-diol)

PDB for HMDB0040998 (7(14)-Farnesene-9,12-diol)

3D PDB for HMDB0040998 (7(14)-Farnesene-9,12-diol)

SMILES for HMDB0040998 (7(14)-Farnesene-9,12-diol)

INCHI for HMDB0040998 (7(14)-Farnesene-9,12-diol)

Structure for HMDB0040998 (7(14)-Farnesene-9,12-diol)

3D Structure for HMDB0040998 (7(14)-Farnesene-9,12-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra