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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:32:37 UTC

Update Date

2023-02-21 17:26:24 UTC

HMDB ID

HMDB0038258

Secondary Accession Numbers

HMDB38258

Metabolite Identification

Common Name

Neryl propionate

Description

Neryl propionate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Neryl propionate.

Structure

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

HMDB0038258
     RDKit          3D
Neryl propionate
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.2940    2.7721    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    1.6042   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.4917    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.2482    1.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.2382    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.2682    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.9211    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.6099   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.4473   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.6008   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.5039   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.0344   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.2460   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.2103   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.9868    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.2765    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.5124   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.3341    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.2526   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.8528   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -2.0771    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.0231    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -2.7560    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -3.5133    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -2.4282   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.1678    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.1332   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.1768   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.9872   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.2634   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -0.4861   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -1.2860   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -0.1058    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    0.4501   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.2209    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    1.9710    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.4410    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 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 02241219282D          

 15 14  0  0  0  0            999 V2000
    2.1425    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558   -1.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -1.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038258

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

> <INCHI_KEY>
BYCHQEILESTMQU-XFXZXTDPSA-N

> <FORMULA>
C13H22O2

> <MOLECULAR_WEIGHT>
210.3126

> <EXACT_MASS>
210.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.58396555569698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
3.644044553333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.040310211172715

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
64.96050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0038258
     RDKit          3D
Neryl propionate
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.2940    2.7721    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    1.6042   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.4917    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.2482    1.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.2382    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.2682    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.9211    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.6099   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.4473   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.6008   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.5039   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.0344   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.2460   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.2103   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.9868    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.2765    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.5124   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.3341    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.2526   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.8528   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -2.0771    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.0231    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -2.7560    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -3.5133    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -2.4282   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.1678    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.1332   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.1768   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.9872   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.2634   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -0.4861   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -1.2860   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -0.1058    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    0.4501   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.2209    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    1.9710    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.4410    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 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                                 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       3.999   3.464   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.999   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.331   1.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.665   1.156   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334   3.464   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.665   1.156   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.665  -0.386   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.999  -1.156   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.999  -2.695   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.331  -3.464   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.665  -3.464   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.331  -2.695   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0038258
HETATM    1  C1  UNL     1       4.294   2.772   0.335  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.903   1.604  -0.586  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.531   0.492   0.344  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.342   0.248   1.300  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.395  -0.238   0.207  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.044  -1.268   1.053  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.760  -1.921   0.851  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.111  -1.610  -0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.370  -2.447  -0.072  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.015  -0.601  -1.114  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.023   0.504  -1.028  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.415   0.034  -1.139  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.292   0.246  -0.163  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.697  -0.210  -0.226  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.865   0.987   1.067  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.343   3.277   0.678  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.827   3.512  -0.256  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.837   2.334   1.174  1.00  0.00           H  
HETATM   19  H4  UNL     1       4.853   1.253  -1.082  1.00  0.00           H  
HETATM   20  H5  UNL     1       3.117   1.853  -1.291  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.831  -2.077   0.869  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.241  -1.023   2.144  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.514  -2.756   1.560  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.080  -3.513   0.170  1.00  0.00           H  
HETATM   25  H10 UNL     1      -1.912  -2.428  -1.022  1.00  0.00           H  
HETATM   26  H11 UNL     1      -2.028  -2.168   0.776  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.959  -0.133  -1.325  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.200  -1.177  -2.100  1.00  0.00           H  
HETATM   29  H14 UNL     1      -0.843   0.987  -0.033  1.00  0.00           H  
HETATM   30  H15 UNL     1      -0.817   1.263  -1.810  1.00  0.00           H  
HETATM   31  H16 UNL     1      -2.732  -0.486  -2.027  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.776  -1.286  -0.505  1.00  0.00           H  
HETATM   33  H18 UNL     1      -5.193  -0.106   0.762  1.00  0.00           H  
HETATM   34  H19 UNL     1      -5.215   0.450  -0.963  1.00  0.00           H  
HETATM   35  H20 UNL     1      -3.736   1.221   1.713  1.00  0.00           H  
HETATM   36  H21 UNL     1      -2.445   1.971   0.704  1.00  0.00           H  
HETATM   37  H22 UNL     1      -2.057   0.441   1.620  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   21   22
CONECT    7    8    8   23
CONECT    8    9   10
CONECT    9   24   25   26
CONECT   10   11   27   28
CONECT   11   12   29   30
CONECT   12   13   13   31
CONECT   13   14   15
CONECT   14   32   33   34
CONECT   15   35   36   37
END

HMDB0038258
     RDKit          3D
Neryl propionate
 37 36  0  0  0  0  0  0  0  0999 V2000
    4.2940    2.7721    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    1.6042   -0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    0.4917    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.2482    1.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -0.2382    0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -1.2682    1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7597   -1.9211    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.6099   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -2.4473   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154   -0.6008   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.5039   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.0344   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.2460   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6966   -0.2103   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8653    0.9868    1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    3.2765    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.5124   -0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.3341    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.2526   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175    1.8528   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8308   -2.0771    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -1.0231    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141   -2.7560    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -3.5133    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121   -2.4282   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -2.1678    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -0.1332   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -1.1768   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432    0.9872   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.2634   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -0.4861   -2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760   -1.2860   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1933   -0.1058    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2148    0.4501   -0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.2209    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    1.9710    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.4410    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  9 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 12 31  1  0
 14 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
Neryl propionic acid	Generator
(Z)-3,7-Dimethyl-2,6-octadienyl propanoate	HMDB
(Z)-3,7-Dimethyl-2,6-octadienyl propionate	HMDB
3,7-Dimethyl-1-propanoate(2Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propanoate(2Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propanoate(Z)-2,6-octadien-1-ol	HMDB
3,7-Dimethyl-propionate(Z)-2,6-octadien-1-ol	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-ol, propionate	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propanoate	HMDB
cis-3,7-Dimethyl-2,6-octadien-1-yl propionate	HMDB
FEMA 2777	HMDB
Neryl propanoate	HMDB
Propionic acid, 3,7-dimethyl-2,6-octadien-1-yl ester	HMDB
Propionic acid, neryl ester	HMDB
Geranyl propionic acid	Generator

Chemical Formula

C₁₃H₂₂O₂

Average Molecular Weight

210.3126

Monoisotopic Molecular Weight

210.161979948

IUPAC Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate

Traditional Name

(2Z)-3,7-dimethylocta-2,6-dien-1-yl propanoate

CAS Registry Number

105-91-9

SMILES

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

InChI Identifier

InChI=1S/C13H22O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9-

InChI Key

BYCHQEILESTMQU-XFXZXTDPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Monoterpenoid
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

Extracellular (HMDB: HMDB0038258)
Membrane (HMDB: HMDB0038258)

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	233.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	4.635 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	4.58	ALOGPS
logP	3.64	ChemAxon
logS	-3.3	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	7	ChemAxon
Refractivity	64.96 m³·mol⁻¹	ChemAxon
Polarizability	25.58 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]+	151.715	31661259
DarkChem	[M-H]-	148.361	31661259
DeepCCS	[M+H]+	150.804	30932474
DeepCCS	[M-H]-	148.416	30932474
DeepCCS	[M-2H]-	182.263	30932474
DeepCCS	[M+Na]+	157.123	30932474
AllCCS	[M+H]+	153.8	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	157.1	32859911
AllCCS	[M+Na]+	158.1	32859911
AllCCS	[M-H]-	154.7	32859911
AllCCS	[M+Na-2H]-	155.9	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Neryl propionate	CCC(=O)OC\C=C(\C)CCC=C(C)C	1807.6	Standard polar	33892256
Neryl propionate	CCC(=O)OC\C=C(\C)CCC=C(C)C	1434.8	Standard non polar	33892256
Neryl propionate	CCC(=O)OC\C=C(\C)CCC=C(C)C	1505.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Neryl propionate EI-B (Non-derivatized)	splash10-014l-9100000000-2e0f1e77d40cf1eab2f5	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Neryl propionate EI-B (Non-derivatized)	splash10-014l-9100000000-2e0f1e77d40cf1eab2f5	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl propionate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ar9-9600000000-f257fb5330fa8c38781d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Neryl 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 - Neryl propionate 10V, Positive-QTOF	splash10-08fr-5950000000-83906ea8eec63eda8ee7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 20V, Positive-QTOF	splash10-0a4r-9600000000-4cec341190355ebaa8e4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 40V, Positive-QTOF	splash10-0ldi-9100000000-681f954b00ebadab9980	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 10V, Negative-QTOF	splash10-0a4i-9370000000-9188f78aa531d9f5bc6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 20V, Negative-QTOF	splash10-05fr-9200000000-d31065d656fbf543fac7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 40V, Negative-QTOF	splash10-0ab9-9300000000-45e472aa108728329088	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 10V, Positive-QTOF	splash10-001i-9300000000-8c6733edff435e342e53	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 20V, Positive-QTOF	splash10-001i-9200000000-02cab8df7e1c56ff2c3d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 40V, Positive-QTOF	splash10-00kf-9000000000-f2eb9f46fa4edbed46cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 10V, Negative-QTOF	splash10-00di-9010000000-959987d3f6d69d861b4c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 20V, Negative-QTOF	splash10-00di-9100000000-01494857f19fc13a4cf5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Neryl propionate 40V, Negative-QTOF	splash10-00di-9000000000-7cb718f1188e4e255c8d	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]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	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

FDB018004

KNApSAcK ID

C00056009

Chemspider ID

4517915

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5365982

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033181

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 Neryl propionate (HMDB0038258)

MOL for HMDB0038258 (Neryl propionate)

3D MOL for HMDB0038258 (Neryl propionate)

3D SDF for HMDB0038258 (Neryl propionate)

3D-SDF for HMDB0038258 (Neryl propionate)

PDB for HMDB0038258 (Neryl propionate)

3D PDB for HMDB0038258 (Neryl propionate)

SMILES for HMDB0038258 (Neryl propionate)

INCHI for HMDB0038258 (Neryl propionate)

Structure for HMDB0038258 (Neryl propionate)

3D Structure for HMDB0038258 (Neryl propionate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra