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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:36:43 UTC

Update Date

2023-02-21 17:19:37 UTC

HMDB ID

HMDB0030425

Secondary Accession Numbers

HMDB30425

Metabolite Identification

Common Name

Linalyl propionate

Description

Linalyl propionate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a small amount of articles have been published on Linalyl propionate.

Structure

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

HMDB0030425
     RDKit          3D
Linalyl propionate
 37 36  0  0  0  0  0  0  0  0999 V2000
    0.7188    0.3195   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.1129   -2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5826   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    2.0665   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.6896   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.6126   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.5264    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.4204    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.8560    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    0.0138    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.2460    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -0.9572    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.9763    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.9607    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.3607    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    1.2164   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.1603   -4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -1.0064   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    2.4984   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.9132   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    2.5781   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.1871   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    1.3930    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.2076    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -1.2588   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.5861    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    2.3927    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.2511   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    2.1131    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.8404    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.8071   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.3178    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -0.5643    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.3664    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -2.7293    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -2.3066    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -3.0670    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END


  Mrv0541 05061305132D          

 15 14  0  0  0  0            999 V2000
    2.4750    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 12  2  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030425

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OC(C)(CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

> <INCHI_KEY>
WAQIIHCCEMGYKP-UHFFFAOYSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.264175544886957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl propanoate

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.789153709999998

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.057383590909502

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.98500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linalool propionate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030425
     RDKit          3D
Linalyl propionate
 37 36  0  0  0  0  0  0  0  0999 V2000
    0.7188    0.3195   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.1129   -2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5826   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    2.0665   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.6896   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.6126   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.5264    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.4204    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.8560    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    0.0138    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.2460    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -0.9572    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.9763    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.9607    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.3607    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    1.2164   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.1603   -4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -1.0064   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    2.4984   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.9132   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    2.5781   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.1871   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    1.3930    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.2076    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -1.2588   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.5861    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    2.3927    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.2511   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    2.1131    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.8404    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.8071   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.3178    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -0.5643    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.3664    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -2.7293    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -2.3066    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -3.0670    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       4.620   9.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.953   4.207   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.390  -2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.080  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.850   8.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.390   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.390   2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   6.875   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.620   4.207   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.160   6.875   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       3.850   5.541   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   11                                                            
CONECT    4   11                                                            
CONECT    5   13                                                            
CONECT    6    1   12                                                       
CONECT    7    2   13                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   13                                                       
CONECT   11    3    4    9                                                  
CONECT   12    6   14   15                                                  
CONECT   13    5    7   10   15                                             
CONECT   14   12                                                            
CONECT   15   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0030425
HETATM    1  C1  UNL     1       0.719   0.319  -3.185  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.287  -0.113  -2.058  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.105   0.583  -0.756  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.555   2.066  -1.133  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.351   0.690  -0.388  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.041  -0.613  -0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.458  -0.526   0.079  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.283   0.420   0.382  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.014   1.856   0.499  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.743   0.014   0.663  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.018   0.246   0.198  1.00  0.00           O  
HETATM   12  C11 UNL     1       2.389  -0.957   0.724  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.851  -1.976   0.288  1.00  0.00           O  
HETATM   14  C12 UNL     1       3.427  -0.961   1.796  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.726  -2.361   2.271  1.00  0.00           C  
HETATM   16  H1  UNL     1       0.095   1.216  -3.166  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.832  -0.160  -4.130  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.907  -1.006  -2.084  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.770   2.498  -1.744  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.532   1.913  -1.593  1.00  0.00           H  
HETATM   21  H6  UNL     1       1.623   2.578  -0.157  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.813   1.187  -1.315  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.519   1.393   0.432  1.00  0.00           H  
HETATM   24  H9  UNL     1      -0.582  -1.208   0.613  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.900  -1.259  -1.178  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.933  -1.586   0.056  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.012   2.393   0.692  1.00  0.00           H  
HETATM   28  H13 UNL     1      -2.574   2.251  -0.420  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.443   2.113   1.434  1.00  0.00           H  
HETATM   30  H15 UNL     1      -5.417   0.840   0.450  1.00  0.00           H  
HETATM   31  H16 UNL     1      -4.957  -0.807  -0.030  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.805  -0.318   1.708  1.00  0.00           H  
HETATM   33  H18 UNL     1       4.375  -0.564   1.358  1.00  0.00           H  
HETATM   34  H19 UNL     1       3.104  -0.366   2.670  1.00  0.00           H  
HETATM   35  H20 UNL     1       2.949  -2.729   2.984  1.00  0.00           H  
HETATM   36  H21 UNL     1       4.673  -2.307   2.849  1.00  0.00           H  
HETATM   37  H22 UNL     1       3.907  -3.067   1.442  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3   18
CONECT    3    4    5   11
CONECT    4   19   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8    8   26
CONECT    8    9   10
CONECT    9   27   28   29
CONECT   10   30   31   32
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   33   34
CONECT   15   35   36   37
END

HMDB0030425
     RDKit          3D
Linalyl propionate
 37 36  0  0  0  0  0  0  0  0999 V2000
    0.7188    0.3195   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2867   -0.1129   -2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052    0.5826   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5553    2.0665   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510    0.6896   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -0.6126   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579   -0.5264    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826    0.4204    0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142    1.8560    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7433    0.0138    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.2460    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893   -0.9572    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507   -1.9763    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4266   -0.9607    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -2.3607    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    1.2164   -3.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -0.1603   -4.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067   -1.0064   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7702    2.4984   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    1.9132   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    2.5781   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132    1.1871   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    1.3930    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.2076    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -1.2588   -1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -1.5861    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    2.3927    0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.2511   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427    2.1131    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168    0.8404    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9573   -0.8071   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.3178    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749   -0.5643    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -0.3664    2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -2.7293    2.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6729   -2.3066    2.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -3.0670    1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 10 31  1  0
 10 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Linalyl propionic acid	Generator
3,7-Dimethyl-1,6-octadien-3-yl propionate	MeSH
(1)-1,5-Dimethyl-1-vinylhex-4-enyl propionate	HMDB
1,5-Dimethyl-1-vinyl-4-hexenyl propionate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-propanoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propanoate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate	HMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, propionate (7ci,8ci)	HMDB
3,7-Dimethyl-1,6-octadien-3-ol propanoate	HMDB
3,7-Dimethyl-1,6-octadien-3-yl propanoate	HMDB
FEMA 2645	HMDB
Linalool propionate	HMDB
Linalyl N-propionate	HMDB
Linalyl propanoate	HMDB
Propionic acid, linalyl ester	HMDB
Propionic acid, linalyl ester (6ci)	HMDB
3,7-Dimethylocta-1,6-dien-3-yl propanoic acid	Generator
Linalyl propionate	MeSH

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl propanoate

Traditional Name

linalool propionate

CAS Registry Number

144-39-8

SMILES

CCC(=O)OC(C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C13H22O2/c1-6-12(14)15-13(5,7-2)10-8-9-11(3)4/h7,9H,2,6,8,10H2,1,3-5H3

InChI Key

WAQIIHCCEMGYKP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030425)

Source

Endogenous

Endogenous (HMDB: HMDB0030425)

Plant

Plant (HMDB: HMDB0030425)

Animal

Animal (HMDB: HMDB0030425)

Exogenous

Food

Food (HMDB: HMDB0030425)

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Herbs and Spices (FooDB: FOOD00866)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030425)

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030425)

Cellular process

Cell signaling (HMDB: HMDB0030425)

Biochemical process

Lipid transport (HMDB: HMDB0030425)

Role

Biological role

Energy storage (HMDB: HMDB0030425)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030425)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	115.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	17 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	4.416 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	4.52	ALOGPS
logP	3.79	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7.1	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	7	ChemAxon
Refractivity	63.98 m³·mol⁻¹	ChemAxon
Polarizability	25.26 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
DarkChem	[M+H]+	152.861	31661259
DarkChem	[M-H]-	149.728	31661259
DeepCCS	[M+H]+	150.589	30932474
DeepCCS	[M-H]-	148.231	30932474
DeepCCS	[M-2H]-	182.888	30932474
DeepCCS	[M+Na]+	157.502	30932474
AllCCS	[M+H]+	153.8	32859911
AllCCS	[M+H-H2O]+	150.1	32859911
AllCCS	[M+NH4]+	157.1	32859911
AllCCS	[M+Na]+	158.1	32859911
AllCCS	[M-H]-	153.5	32859911
AllCCS	[M+Na-2H]-	154.6	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Linalyl propionate	CCC(=O)OC(C)(CCC=C(C)C)C=C	1669.1	Standard polar	33892256
Linalyl propionate	CCC(=O)OC(C)(CCC=C(C)C)C=C	1332.5	Standard non polar	33892256
Linalyl propionate	CCC(=O)OC(C)(CCC=C(C)C)C=C	1361.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Linalyl propionate EI-B (Non-derivatized)	splash10-0006-9100000000-fa9b80fbc07bb1017509	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Linalyl propionate EI-B (Non-derivatized)	splash10-0006-9100000000-fa9b80fbc07bb1017509	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl propionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar9-9400000000-16b1f3156c22d203cba8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Linalyl propionate 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 - Linalyl propionate 10V, Positive-QTOF	splash10-08fr-7980000000-1a360afc6b35a02aed30	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 20V, Positive-QTOF	splash10-0a4i-9400000000-84e0e593e13e284eca15	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 40V, Positive-QTOF	splash10-066r-9100000000-1140712554fc16c46e1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 10V, Negative-QTOF	splash10-0a4i-2590000000-6a6b2312b79d9f0262d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 20V, Negative-QTOF	splash10-0pb9-5920000000-daca54d5c84c2db5171c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 40V, Negative-QTOF	splash10-0adr-9800000000-c2f2cf81afc684a99f51	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 10V, Negative-QTOF	splash10-000i-3900000000-01dd7612b542c73644e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 20V, Negative-QTOF	splash10-0079-4900000000-a818a0f9fb12a475103f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 40V, Negative-QTOF	splash10-00dr-3900000000-ebc5d6d5c31657e07b72	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 10V, Positive-QTOF	splash10-001i-9400000000-d6f690cc0d17a910fb78	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 20V, Positive-QTOF	splash10-003r-9200000000-9bcacbd2ef2a6879434b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Linalyl propionate 40V, Positive-QTOF	splash10-05px-9200000000-c14e04f87e512c6ade9d	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX 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

FDB002289

KNApSAcK ID

Not Available

Chemspider ID

55049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61098

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007941

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 Linalyl propionate (HMDB0030425)

MOL for HMDB0030425 (Linalyl propionate)

3D MOL for HMDB0030425 (Linalyl propionate)

3D SDF for HMDB0030425 (Linalyl propionate)

3D-SDF for HMDB0030425 (Linalyl propionate)

PDB for HMDB0030425 (Linalyl propionate)

3D PDB for HMDB0030425 (Linalyl propionate)

SMILES for HMDB0030425 (Linalyl propionate)

INCHI for HMDB0030425 (Linalyl propionate)

Structure for HMDB0030425 (Linalyl propionate)

3D Structure for HMDB0030425 (Linalyl propionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra