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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:20:34 UTC

Update Date

2022-03-07 02:54:07 UTC

HMDB ID

HMDB0034495

Secondary Accession Numbers

HMDB34495

Metabolite Identification

Common Name

6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one

Description

6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle. Based on a literature review a significant number of articles have been published on 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one.

Structure

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

HMDB0034495
     RDKit          3D
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.4846    3.3939   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.9564   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    1.3173   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.3666    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0972    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -0.6325    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.6676    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.2417   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.1830    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.0734    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.5789    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -1.7791    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.4356    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.3514    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.2062   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.2003   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.8590   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532    1.1969   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    3.2682   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    3.8271   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    3.9098   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    3.4126   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.8873    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5837   -3.2240    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.8071   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -1.1128   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -3.6518    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -1.6806    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -3.0012    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -3.1394    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.0812    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.2777    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.5680   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.8650   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6959   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.3090   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.8401    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    1.8965   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.2869   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    3.9456   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 49  1  0
M  END


  Mrv0541 02241216342D          

 19 18  0  0  0  0            999 V2000
    1.0723    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    2.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3298   -2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8146    0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
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 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034495

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+

> <INCHI_KEY>
LTUMRKDLVGQMJU-HSVQFRAPSA-N

> <FORMULA>
C18H30O

> <MOLECULAR_WEIGHT>
262.4302

> <EXACT_MASS>
262.229665582

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83883335736789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <ALOGPS_LOGP>
6.20

> <JCHEM_LOGP>
5.341389815333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.598762051814713

> <JCHEM_PKA_STRONGEST_BASIC>
-7.2778271430393975

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
87.62849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034495
     RDKit          3D
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.4846    3.3939   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.9564   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    1.3173   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.3666    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0972    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -0.6325    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.6676    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.2417   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.1830    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.0734    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.5789    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -1.7791    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.4356    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.3514    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.2062   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.2003   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.8590   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532    1.1969   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    3.2682   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    3.8271   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    3.9098   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    3.4126   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.8873    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.4012   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.5975   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.1965    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.1665    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -1.4941   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -3.1215   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -2.5916   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.5295    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2247   -0.5680   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.8650   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6959   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.3090   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.8401    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    1.8965   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.2869   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    3.9456   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    3.6642   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
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 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.002   2.309   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.616   3.079   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770   2.464   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.002   3.079   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.002   4.619   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.387   2.309   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.387   0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.002  -0.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.002  -1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.387  -2.309   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -2.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.770  -3.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.616  -4.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.002  -3.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.002  -2.309   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.616  -0.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.002   0.769   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.387   0.154   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.233  -4.619   0.000  0.00  0.00           O+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17    1   16   18                                                  
CONECT   18   17                                                            
CONECT   19   14                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0034495
HETATM    1  C1  UNL     1       5.485   3.394  -1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.498   1.956  -0.583  1.00  0.00           C  
HETATM    3  O1  UNL     1       6.504   1.317  -0.747  1.00  0.00           O  
HETATM    4  C3  UNL     1       4.288   1.367   0.020  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.572  -0.097   0.357  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.319  -0.633   0.960  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.651  -1.668   0.414  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.239  -2.242  -0.821  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.406  -2.183   1.031  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.241  -2.073   0.062  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.015  -2.579   0.647  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.049  -1.779   0.810  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.273  -2.436   1.422  1.00  0.00           C  
HETATM   14  C13 UNL     1      -2.136  -0.351   0.478  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.258  -0.206  -0.542  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.449   1.200  -0.962  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.579   1.859  -0.795  1.00  0.00           C  
HETATM   18  C17 UNL     1      -5.753   1.197  -0.155  1.00  0.00           C  
HETATM   19  C18 UNL     1      -4.695   3.268  -1.242  1.00  0.00           C  
HETATM   20  H1  UNL     1       4.472   3.827  -0.931  1.00  0.00           H  
HETATM   21  H2  UNL     1       6.215   3.910  -0.340  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.801   3.413  -2.065  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.044   1.887   0.976  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.410   1.401  -0.648  1.00  0.00           H  
HETATM   25  H6  UNL     1       4.793  -0.598  -0.601  1.00  0.00           H  
HETATM   26  H7  UNL     1       5.434  -0.197   1.029  1.00  0.00           H  
HETATM   27  H8  UNL     1       2.940  -0.167   1.867  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.258  -1.494  -1.647  1.00  0.00           H  
HETATM   29  H10 UNL     1       2.617  -3.121  -1.103  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.261  -2.592  -0.669  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.150  -1.529   1.892  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.584  -3.224   1.316  1.00  0.00           H  
HETATM   33  H14 UNL     1       0.494  -2.807  -0.779  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.163  -1.113  -0.435  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.074  -3.652   0.949  1.00  0.00           H  
HETATM   36  H17 UNL     1      -3.997  -1.681   1.749  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.915  -3.001   2.291  1.00  0.00           H  
HETATM   38  H19 UNL     1      -3.725  -3.139   0.698  1.00  0.00           H  
HETATM   39  H20 UNL     1      -1.255   0.081   0.035  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.362   0.278   1.388  1.00  0.00           H  
HETATM   41  H22 UNL     1      -4.225  -0.568  -0.152  1.00  0.00           H  
HETATM   42  H23 UNL     1      -2.995  -0.865  -1.396  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.606   1.696  -1.429  1.00  0.00           H  
HETATM   44  H25 UNL     1      -6.101   0.309  -0.714  1.00  0.00           H  
HETATM   45  H26 UNL     1      -5.506   0.840   0.871  1.00  0.00           H  
HETATM   46  H27 UNL     1      -6.590   1.896  -0.087  1.00  0.00           H  
HETATM   47  H28 UNL     1      -4.596   3.287  -2.357  1.00  0.00           H  
HETATM   48  H29 UNL     1      -3.974   3.946  -0.751  1.00  0.00           H  
HETATM   49  H30 UNL     1      -5.709   3.664  -1.027  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    3    4
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7    7   27
CONECT    7    8    9
CONECT    8   28   29   30
CONECT    9   10   31   32
CONECT   10   11   33   34
CONECT   11   12   12   35
CONECT   12   13   14
CONECT   13   36   37   38
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17   17   43
CONECT   17   18   19
CONECT   18   44   45   46
CONECT   19   47   48   49
END

HMDB0034495
     RDKit          3D
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one
 49 48  0  0  0  0  0  0  0  0999 V2000
    5.4846    3.3939   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.9564   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5041    1.3173   -0.7466 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    1.3666    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724   -0.0972    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -0.6325    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.6676    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -2.2417   -0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4059   -2.1830    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413   -2.0734    0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -2.5789    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -1.7791    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -2.4356    1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363   -0.3514    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2582   -0.2062   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4489    1.2003   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5794    1.8590   -0.7947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7532    1.1969   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6953    3.2682   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    3.8271   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147    3.9098   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8008    3.4126   -2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0436    1.8873    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.4012   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7926   -0.5975   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.1965    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399   -0.1665    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -1.4941   -1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6169   -3.1215   -1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2610   -2.5916   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.5295    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -3.2240    1.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4945   -2.8071   -0.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -1.1128   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0735   -3.6518    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -1.6806    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9148   -3.0012    2.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -3.1394    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    0.0812    0.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.2777    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247   -0.5680   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9949   -0.8650   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065    1.6959   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1006    0.3090   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5064    0.8401    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5905    1.8965   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.2869   -2.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737    3.9456   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7085    3.6642   -1.0273 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  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 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
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  8 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 13 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀O

Average Molecular Weight

262.4302

Monoisotopic Molecular Weight

262.229665582

IUPAC Name

(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

Traditional Name

(5E,9Z)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one

CAS Registry Number

762-29-8

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O

InChI Identifier

InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11-,17-13+

InChI Key

LTUMRKDLVGQMJU-HSVQFRAPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic diterpenoids. These are diterpenoids (compounds made of four consecutive isoprene units) that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Acyclic diterpenoids

Alternative Parents

Substituents

Acyclic diterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034495)

Source

Exogenous

Food

Food (HMDB: HMDB0034495)

Exogenous (HMDB: HMDB0034495)

Endogenous

Plant

Plant (HMDB: HMDB0034495)
Cucurbitaceae (HMDB: HMDB0034495)

Animal

Animal (HMDB: HMDB0034495)

Endogenous (HMDB: HMDB0034495)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034495)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034495)

Lipid metabolism pathway (HMDB: HMDB0034495)

Cellular process

Cell signaling (HMDB: HMDB0034495)

Biochemical process

Lipid transport (HMDB: HMDB0034495)

Role

Biological role

Energy source (HMDB: HMDB0034495)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034495)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	147.00 to 148.00 °C. @ 0.50 mm Hg	The Good Scents Company Information System
Water Solubility	0.042 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	5.721 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0092 g/L	ALOGPS
logP	6.2	ALOGPS
logP	5.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	19.6	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	87.63 m³·mol⁻¹	ChemAxon
Polarizability	33.84 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
DarkChem	[M+H]+	167.227	31661259
DarkChem	[M-H]-	164.149	31661259
DeepCCS	[M+H]+	169.179	30932474
DeepCCS	[M-H]-	166.821	30932474
DeepCCS	[M-2H]-	200.028	30932474
DeepCCS	[M+Na]+	175.272	30932474
AllCCS	[M+H]+	173.7	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.7	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	171.0	32859911
AllCCS	[M+Na-2H]-	172.0	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	9.94 minutes	32390414
Predicted by Siyang on May 30, 2022	20.8509 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.75 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3153.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	629.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	250.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	347.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	150.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	769.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	813.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1842.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	661.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1252.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	620.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	433.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	328.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	621.4 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one	CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O	2326.4	Standard polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one	CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O	1906.8	Standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one	CC(C)=CCC\C(C)=C/CC\C(C)=C\CCC(C)=O	1909.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C	2062.7	Semi standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #1	CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C	2033.8	Standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #2	C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C	1999.1	Semi standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TMS,isomer #2	C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C	2008.3	Standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C(C)(C)C	2305.2	Semi standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C\CC/C(C)=C/CC=C(C)O[Si](C)(C)C(C)(C)C	2225.5	Standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #2	C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	2237.2	Semi standard non polar	33892256
6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one,1TBDMS,isomer #2	C=C(CC/C=C(\C)CC/C=C(/C)CCC=C(C)C)O[Si](C)(C)C(C)(C)C	2183.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9640000000-da1a23f2737237a814be	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 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 - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Positive-QTOF	splash10-03dj-0290000000-d4ed2ea8748aaac337cd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Positive-QTOF	splash10-082a-4930000000-4d50734fbb406dd39af8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Positive-QTOF	splash10-0gi0-9500000000-ec992c7cdf9355ff06a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Negative-QTOF	splash10-03di-0090000000-16090cbc597860afba23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Negative-QTOF	splash10-03di-2090000000-ee5a60fe3745245a2be2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Negative-QTOF	splash10-0a4i-9440000000-2d2bdf65a1f15c850982	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Positive-QTOF	splash10-06yk-3960000000-d7fcf8d6a35d8b230a90	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Positive-QTOF	splash10-0a4i-6900000000-c88ac1a5fbcd23070351	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Positive-QTOF	splash10-0apl-9400000000-ff7192e92a69e715a45e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 10V, Negative-QTOF	splash10-03di-0090000000-6f04bbd9628b85800fcd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 20V, Negative-QTOF	splash10-08fr-3190000000-bfc6ca678a132ce6d3a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one 40V, Negative-QTOF	splash10-0a4j-6920000000-9bfc3d365cf87b59d00e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
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

FDB012988

KNApSAcK ID

C00022163

Chemspider ID

1361471

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

1711944

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1036181

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 6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one (HMDB0034495)

MOL for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D MOL for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D SDF for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D-SDF for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

PDB for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D PDB for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

SMILES for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

INCHI for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

Structure for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

3D Structure for HMDB0034495 (6,10,14-Trimethyl-5,9,13-pentadecatrien-2-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra