Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 00:57:25 UTC

Update Date

2021-09-24 00:57:25 UTC

HMDB ID

HMDB0303312

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,7,11-Trimethyldodeca-2,6,10-trienyl acetate

Description

3,7,11-trimethyldodeca-2,6,10-trienyl acetate, also known as farnesylacetic acid, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 3,7,11-trimethyldodeca-2,6,10-trienyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,7,11-trimethyldodeca-2,6,10-trienyl acetate is a floral, green, and rose tasting compound found in highbush blueberry, which makes 3,7,11-trimethyldodeca-2,6,10-trienyl acetate a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303312
     RDKit          3D
3,7,11-Trimethyldodeca-2,6,10-trienyl acetate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.0586    2.5884   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.3897   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    1.4176    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.2609   -1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.9020   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -0.5112   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -0.7835    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.4638    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.4883    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.0413    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.9897   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.4710   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -2.5103   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.0407    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.4451   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.0288   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.2299   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.6199    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    2.2671   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    3.1299    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    3.3152   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    2.2838   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.6343   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.4471    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.0052   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -2.4624    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.6761    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.8765    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.4883    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.1625    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.9697    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    0.3317    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.4471   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -2.0986   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9917   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -3.2960   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -1.9012    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.3107    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1855   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.4219   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.7862    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.9391    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.4838   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    2.6822    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    2.0029   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    3.2304   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    2.4626   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END


  Mrv1652304091823052D          

 19 18  0  0  0  0            999 V2000
10008.398510006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.683010006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.968410006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.253610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.538810006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.823810006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.109010006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.394210006.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.679410006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.964410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.679410007.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.538810007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.112110006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.827710006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.543410006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.256910006.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.974610006.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.256910007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.398510007.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  3  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  3  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303312

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3

> <INCHI_KEY>
ZGIGZINMAOQWLX-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.95183795385303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
4.603222981333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004434726067085

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
84.1362

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303312
     RDKit          3D
3,7,11-Trimethyldodeca-2,6,10-trienyl acetate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.0586    2.5884   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.3897   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    1.4176    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.2609   -1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.9020   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -0.5112   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -0.7835    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.4638    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.4883    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.0413    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.9897   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.4710   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -2.5103   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.0407    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.4451   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.0288   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.2299   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.6199    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    2.2671   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    3.1299    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    3.3152   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    2.2838   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.6343   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.4471    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.0052   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -2.4624    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.6761    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.8765    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.4883    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.1625    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.9697    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    0.3317    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.4471   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -2.0986   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9917   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -3.2960   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -1.9012    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.3107    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1855   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.4219   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.7862    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.9391    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.4838   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    2.6822    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    2.0029   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    3.2304   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    2.4626   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

HEADER    PROTEIN                                 09-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-18         0                                  
HETATM    1  C   UNK     0    8682.3448679.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8681.0088678.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8679.6748679.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8678.3408678.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8677.0068679.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8675.6718678.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8674.3378679.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8673.0028678.522   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8671.6688679.290   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.3338678.522   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8671.6688680.831   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8677.0068680.831   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8683.6768678.522   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8685.0128679.290   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8686.3488678.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8687.6808679.290   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8689.0198678.522   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8687.6808680.831   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8682.3448680.831   0.000  0.00  0.00           C+0
CONECT    1    2   13   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    1                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0303312
HETATM    1  C1  UNL     1      -6.059   2.588  -0.778  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.345   1.390  -0.263  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.948   1.418   0.925  1.00  0.00           O  
HETATM    4  O2  UNL     1      -5.096   0.261  -1.003  1.00  0.00           O  
HETATM    5  C3  UNL     1      -4.445  -0.902  -0.614  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.047  -0.511  -0.175  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.675  -0.784   1.063  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.610  -1.464   2.023  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.329  -0.488   1.567  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.325   0.041   0.616  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.017  -0.990  -0.392  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.201  -1.471  -0.673  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.327  -2.510  -1.729  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.429  -1.041   0.000  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.442  -0.445  -0.971  1.00  0.00           C  
HETATM   16  C14 UNL     1       4.660  -0.029  -0.233  1.00  0.00           C  
HETATM   17  C15 UNL     1       5.045   1.230  -0.252  1.00  0.00           C  
HETATM   18  C16 UNL     1       6.279   1.620   0.502  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.306   2.267  -0.987  1.00  0.00           C  
HETATM   20  H1  UNL     1      -6.589   3.130   0.040  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.380   3.315  -1.260  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.807   2.284  -1.540  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.334  -1.634  -1.438  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.939  -1.447   0.208  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.444   0.005  -0.910  1.00  0.00           H  
HETATM   26  H7  UNL     1      -3.912  -2.462   1.637  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.081  -1.676   2.974  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.498  -0.876   2.259  1.00  0.00           H  
HETATM   29  H10 UNL     1      -0.929  -1.488   1.934  1.00  0.00           H  
HETATM   30  H11 UNL     1      -1.440   0.163   2.486  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.723   0.970   0.127  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.572   0.332   1.170  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.801  -1.447  -0.992  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.846  -2.099  -2.627  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.364  -2.992  -1.972  1.00  0.00           H  
HETATM   36  H17 UNL     1       2.011  -3.296  -1.317  1.00  0.00           H  
HETATM   37  H18 UNL     1       2.989  -1.901   0.463  1.00  0.00           H  
HETATM   38  H19 UNL     1       2.330  -0.311   0.812  1.00  0.00           H  
HETATM   39  H20 UNL     1       3.756  -1.186  -1.728  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.971   0.422  -1.483  1.00  0.00           H  
HETATM   41  H22 UNL     1       5.206  -0.786   0.307  1.00  0.00           H  
HETATM   42  H23 UNL     1       6.356   0.939   1.375  1.00  0.00           H  
HETATM   43  H24 UNL     1       7.175   1.484  -0.143  1.00  0.00           H  
HETATM   44  H25 UNL     1       6.215   2.682   0.818  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.128   2.003  -2.054  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.835   3.230  -0.967  1.00  0.00           H  
HETATM   47  H28 UNL     1       3.297   2.463  -0.533  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   23   24
CONECT    6    7    7   25
CONECT    7    8    9
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   31   32
CONECT   11   12   12   33
CONECT   12   13   14
CONECT   13   34   35   36
CONECT   14   15   37   38
CONECT   15   16   39   40
CONECT   16   17   17   41
CONECT   17   18   19
CONECT   18   42   43   44
CONECT   19   45   46   47
END

HMDB0303312
     RDKit          3D
3,7,11-Trimethyldodeca-2,6,10-trienyl acetate
 47 46  0  0  0  0  0  0  0  0999 V2000
   -6.0586    2.5884   -0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3453    1.3897   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484    1.4176    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961    0.2609   -1.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -0.9020   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -0.5112   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6753   -0.7835    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -1.4638    2.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3291   -0.4883    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    0.0413    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0171   -0.9897   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -1.4710   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -2.5103   -1.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290   -1.0407    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417   -0.4451   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605   -0.0288   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0453    1.2299   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2792    1.6199    0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3056    2.2671   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5890    3.1299    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    3.3152   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8071    2.2838   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -1.6343   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -1.4471    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442    0.0052   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -2.4624    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806   -1.6761    2.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4978   -0.8765    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -1.4883    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4398    0.1625    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    0.9697    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5725    0.3317    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -1.4471   -0.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -2.0986   -2.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636   -2.9917   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111   -3.2960   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -1.9012    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -0.3107    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1855   -1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.4219   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -0.7862    0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3556    0.9391    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    1.4838   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2152    2.6822    0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    2.0029   -2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    3.2304   -0.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2966    2.4626   -0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  3
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  3
 17 18  1  0
 17 19  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 13 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7,11-Trimethyldodeca-2,6,10-trien-1-yl acetic acid	Generator
3,7,11-Trimethyldodeca-2,6,10-trienyl acetic acid	Generator
Farnesylacetic acid	MeSH
Farnesylacetate	MeSH
Farnesylacetic acid, (e,e)-isomer	MeSH

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Weight

264.403

Monoisotopic Molecular Weight

264.20893014

IUPAC Name

3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

Traditional Name

3,7,11-trimethyldodeca-2,6,10-trien-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCOC(C)=O

InChI Identifier

InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3

InChI Key

ZGIGZINMAOQWLX-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 ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Highbush blueberry (FooDB: FOOD00191)

Process

Not Available

Role

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.67	ALOGPS
logP	4.6	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.14 m³·mol⁻¹	ChemAxon
Polarizability	32.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
AllCCS	[M+H]+	171.437	32859911
AllCCS	[M+H-H2O]+	168.19	32859911
AllCCS	[M+Na]+	175.316	32859911
AllCCS	[M+NH4]+	174.45	32859911
AllCCS	[M-H]-	170.865	32859911
AllCCS	[M+Na-2H]-	171.768	32859911
AllCCS	[M+HCOO]-	172.892	32859911
DeepCCS	[M+H]+	160.898	30932474
DeepCCS	[M-H]-	158.54	30932474
DeepCCS	[M-2H]-	192.707	30932474
DeepCCS	[M+Na]+	168.083	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Positive-QTOF	splash10-066r-1390000000-544966511594fa9b83c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Positive-QTOF	splash10-0aor-5950000000-38b02de88337a4caa3b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Positive-QTOF	splash10-0lk9-9500000000-ea087ec7b687151c343f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Negative-QTOF	splash10-03di-4090000000-888b26730a0a02a8e184	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Negative-QTOF	splash10-0a4i-9030000000-eb86da7a12f9f1f77168	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Negative-QTOF	splash10-0a4i-9210000000-522fc1302742afe8b589	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Positive-QTOF	splash10-06di-2950000000-a47d983af62f859b8044	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Positive-QTOF	splash10-0ac1-5900000000-b86681cff7ddd1ecad61	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Positive-QTOF	splash10-0apl-9300000000-9c2d8636fcc0b0e83190	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 10V, Negative-QTOF	splash10-0a4i-9020000000-98e574867ba8a275d968	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-10ce90895f77c934cb4c	2021-10-21	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

FDB010417

KNApSAcK ID

Not Available

Chemspider ID

85195

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for 3,7,11-Trimethyldodeca-2,6,10-trienyl acetate (HMDB0303312)

MOL for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

3D MOL for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

3D SDF for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

3D-SDF for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

PDB for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

3D PDB for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

SMILES for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

INCHI for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

Structure for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

3D Structure for HMDB0303312 (3,7,11-Trimethyldodeca-2,6,10-trienyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra