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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 05:54:38 UTC

Update Date

2022-03-07 03:17:58 UTC

HMDB ID

HMDB0062728

Secondary Accession Numbers

HMDB62728

Metabolite Identification

Common Name

3,7,11-trimethyldodecan-1-ol

Description

3,7,11-trimethyldodecan-1-ol, also known as hexahydrofarnesol, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3,7,11-trimethyldodecan-1-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062728
     RDKit          3D
3,7,11-trimethyldodecan-1-ol
 48 47  0  0  0  0  0  0  0  0999 V2000
   -4.4947    1.7005   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.3497   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.3987    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.6034    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.6256    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.5686    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -1.2307    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.4272   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    0.0190   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.3079   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.4409    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.7309   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.4176   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.9349    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.2351    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033    1.3954    1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    1.7655   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.8771   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    2.5249   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.1623   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -1.4710    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -0.2250   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    0.0043    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.4736    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    0.9884    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2750    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -1.1897    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -2.0091   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.5334    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.1469    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -2.4287   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -2.4617   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -3.3330    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.1390   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    0.8682    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.2935   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -0.4286   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.3298    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.4599    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.6436   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.2492   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.6918   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.3242   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.8280    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.0784    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    0.4599   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    2.1981   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    0.8678    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
M  END


  Mrv0541 01301517002D          

 16 15  0  0  0  0            999 V2000
   -5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  7  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062728

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3

> <INCHI_KEY>
HDPUXESLSOZSIB-UHFFFAOYSA-N

> <FORMULA>
C15H32O

> <MOLECULAR_WEIGHT>
228.42

> <EXACT_MASS>
228.24531565

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
31.01748081614312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11-trimethyldodecan-1-ol

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
5.222928555

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.109798188842486

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8759742722002963

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
72.58869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11-trimethyldodecan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0062728
     RDKit          3D
3,7,11-trimethyldodecan-1-ol
 48 47  0  0  0  0  0  0  0  0999 V2000
   -4.4947    1.7005   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.3497   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.3987    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.6034    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.6256    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.5686    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -1.2307    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.4272   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    0.0190   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.3079   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.4409    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.7309   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.4176   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.9349    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.2351    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033    1.3954    1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    1.7655   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.8771   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    2.5249   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.1623   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -1.4710    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -0.2250   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    0.0043    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.4736    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    0.9884    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2750    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -1.1897    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -2.0091   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.5334    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.1469    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -2.4287   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -2.4617   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -3.3330    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.1390   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    0.8682    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.2935   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -0.4286   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.3298    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.4599    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.6436   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.2492   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.6918   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.3242   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.8280    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.0784    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    0.4599   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    2.1981   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    0.8678    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
M  END

HEADER    PROTEIN                                 30-JAN-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JAN-15         0                                  
HETATM    1  C   UNK     0     -10.574   6.105   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.240   3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.905   3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.429   3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.573   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.238   5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.906   6.105   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.239   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.572   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.096   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.763   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.097   5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.240   5.335   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.905   5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.429   5.335   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.430   6.105   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   15                                                            
CONECT    5    7    8                                                       
CONECT    6    9   10                                                       
CONECT    7    5   13                                                       
CONECT    8    5   14                                                       
CONECT    9    6   14                                                       
CONECT   10    6   15                                                       
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13    1    2    7                                                  
CONECT   14    3    8    9                                                  
CONECT   15    4   10   11                                                  
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0062728
HETATM    1  C1  UNL     1      -4.495   1.700  -0.712  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.035   0.350  -0.206  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.261  -0.399   0.291  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.163   0.603   1.012  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.634  -0.626   1.622  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.816  -1.569   0.868  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.480  -1.231   0.336  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.108  -2.427  -0.410  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.414   0.019  -0.432  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.973   0.308  -1.001  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.984   0.441   0.112  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.336   0.731  -0.541  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.665  -0.418  -1.443  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.323   0.935   0.575  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.721   1.235   0.092  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.503   1.395   1.259  1.00  0.00           O  
HETATM   17  H1  UNL     1      -4.422   1.766  -1.825  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.573   1.877  -0.475  1.00  0.00           H  
HETATM   19  H3  UNL     1      -3.883   2.525  -0.318  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.530  -0.162  -1.019  1.00  0.00           H  
HETATM   21  H5  UNL     1      -5.051  -1.471   0.407  1.00  0.00           H  
HETATM   22  H6  UNL     1      -6.082  -0.225  -0.436  1.00  0.00           H  
HETATM   23  H7  UNL     1      -5.501   0.004   1.298  1.00  0.00           H  
HETATM   24  H8  UNL     1      -2.520   1.474   0.911  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.955   0.988   1.786  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.995  -0.275   2.512  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.486  -1.190   2.119  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.383  -2.009  -0.028  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.651  -2.533   1.489  1.00  0.00           H  
HETATM   30  H14 UNL     1       0.199  -1.147   1.253  1.00  0.00           H  
HETATM   31  H15 UNL     1      -0.196  -2.429  -1.477  1.00  0.00           H  
HETATM   32  H16 UNL     1       1.188  -2.462  -0.252  1.00  0.00           H  
HETATM   33  H17 UNL     1      -0.339  -3.333   0.049  1.00  0.00           H  
HETATM   34  H18 UNL     1      -1.172   0.139  -1.210  1.00  0.00           H  
HETATM   35  H19 UNL     1      -0.557   0.868   0.312  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.929   1.293  -1.521  1.00  0.00           H  
HETATM   37  H21 UNL     1       1.279  -0.429  -1.747  1.00  0.00           H  
HETATM   38  H22 UNL     1       1.668   1.330   0.719  1.00  0.00           H  
HETATM   39  H23 UNL     1       2.031  -0.460   0.713  1.00  0.00           H  
HETATM   40  H24 UNL     1       3.281   1.644  -1.158  1.00  0.00           H  
HETATM   41  H25 UNL     1       3.261  -0.249  -2.480  1.00  0.00           H  
HETATM   42  H26 UNL     1       4.731  -0.692  -1.473  1.00  0.00           H  
HETATM   43  H27 UNL     1       3.128  -1.324  -1.079  1.00  0.00           H  
HETATM   44  H28 UNL     1       3.986   1.828   1.145  1.00  0.00           H  
HETATM   45  H29 UNL     1       4.281   0.078   1.257  1.00  0.00           H  
HETATM   46  H30 UNL     1       6.139   0.460  -0.564  1.00  0.00           H  
HETATM   47  H31 UNL     1       5.765   2.198  -0.456  1.00  0.00           H  
HETATM   48  H32 UNL     1       6.115   0.868   2.008  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3    4   20
CONECT    3   21   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8    9   30
CONECT    8   31   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   14   40
CONECT   13   41   42   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   48
END

HMDB0062728
     RDKit          3D
3,7,11-trimethyldodecan-1-ol
 48 47  0  0  0  0  0  0  0  0999 V2000
   -4.4947    1.7005   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.3497   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2614   -0.3987    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1632    0.6034    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.6256    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8157   -1.5686    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -1.2307    0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -2.4272   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    0.0190   -0.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.3079   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    0.4409    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    0.7309   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.4176   -1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    0.9349    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211    1.2351    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033    1.3954    1.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4224    1.7655   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5730    1.8771   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8832    2.5249   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -0.1623   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0508   -1.4710    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -0.2250   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    0.0043    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5203    1.4736    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9553    0.9884    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -0.2750    2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -1.1897    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3825   -2.0091   -0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -2.5334    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -1.1469    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -2.4287   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876   -2.4617   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388   -3.3330    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.1390   -1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    0.8682    0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    1.2935   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -0.4286   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    1.3298    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315   -0.4599    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807    1.6436   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.2492   -2.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.6918   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -1.3242   -1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    1.8280    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2810    0.0784    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392    0.4599   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7647    2.1981   -0.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    0.8678    2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Hexahydrofarnesol	ChEBI

Chemical Formula

C₁₅H₃₂O

Average Molecular Weight

228.42

Monoisotopic Molecular Weight

228.24531565

IUPAC Name

3,7,11-trimethyldodecan-1-ol

Traditional Name

3,7,11-trimethyldodecan-1-ol

CAS Registry Number

6750-34-1

SMILES

CC(C)CCCC(C)CCCC(C)CCO

InChI Identifier

InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3

InChI Key

HDPUXESLSOZSIB-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
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:84239 )
alkyl alcohol (CHEBI:84239 )
fatty alcohol (CHEBI:84239 )

Ontology

Not Available

Not Available

Not Available

Not Available

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	0.00026 g/l	ALOGPS
LogP	6.15	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.15	ALOGPS
logP	5.22	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	72.59 m³·mol⁻¹	ChemAxon
Polarizability	31.02 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	161.423	30932474
DeepCCS	[M-H]-	158.524	30932474
DeepCCS	[M-2H]-	194.675	30932474
DeepCCS	[M+Na]+	170.338	30932474
AllCCS	[M+H]+	165.2	32859911
AllCCS	[M+H-H2O]+	161.8	32859911
AllCCS	[M+NH4]+	168.3	32859911
AllCCS	[M+Na]+	169.1	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	167.6	32859911
AllCCS	[M+HCOO]-	169.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7,11-trimethyldodecan-1-ol	CC(C)CCCC(C)CCCC(C)CCO	2153.2	Standard polar	33892256
3,7,11-trimethyldodecan-1-ol	CC(C)CCCC(C)CCCC(C)CCO	1616.0	Standard non polar	33892256
3,7,11-trimethyldodecan-1-ol	CC(C)CCCC(C)CCCC(C)CCO	1636.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,7,11-trimethyldodecan-1-ol,1TMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCO[Si](C)(C)C	1698.5	Semi standard non polar	33892256
3,7,11-trimethyldodecan-1-ol,1TBDMS,isomer #1	CC(C)CCCC(C)CCCC(C)CCO[Si](C)(C)C(C)(C)C	1894.7	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 - 3,7,11-Trimethyl-1-dodecanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-08mi-9820000000-d101321d1212b592bab7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7,11-Trimethyl-1-dodecanol GC-MS (1 TMS) - 70eV, Positive	splash10-0fkl-8950000000-9f73be34707ffcf33a42	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7,11-Trimethyl-1-dodecanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7,11-Trimethyl-1-dodecanol 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 - 3,7,11-trimethyldodecan-1-ol 10V, Positive-QTOF	splash10-01t9-0190000000-99c3dcbec047372d1bef	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 20V, Positive-QTOF	splash10-08i0-9860000000-7ccb7fcddc44a6e8beee	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 40V, Positive-QTOF	splash10-0a4i-9300000000-dfbf1a359a671ed00c80	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 10V, Negative-QTOF	splash10-004i-0390000000-f57de5155cacf17abb4b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 20V, Negative-QTOF	splash10-002b-0790000000-fd1574195066a6d2a3d5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 40V, Negative-QTOF	splash10-0a5c-4910000000-1ac248819e8a89b7fc0a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 10V, Positive-QTOF	splash10-06vi-7490000000-9922e24348390ef8c070	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 20V, Positive-QTOF	splash10-059i-9200000000-b737f94a2cf1114d7957	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 40V, Positive-QTOF	splash10-0a4l-9000000000-2204296f3429b0fe62af	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 10V, Negative-QTOF	splash10-004i-0090000000-80709c480470aec77e65	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 20V, Negative-QTOF	splash10-004i-0190000000-1be378c230d0366f76ad	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-trimethyldodecan-1-ol 40V, Negative-QTOF	splash10-004i-3970000000-6fb43e9dd5fb3480d8e7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138824

PDB ID

Not Available

ChEBI ID

84239

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 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 3,7,11-trimethyldodecan-1-ol (HMDB0062728)

MOL for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

3D MOL for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

3D SDF for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

3D-SDF for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

PDB for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

3D PDB for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

SMILES for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

INCHI for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

Structure for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

3D Structure for HMDB0062728 (3,7,11-trimethyldodecan-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra