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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:46:24 UTC

Update Date

2022-03-07 02:54:15 UTC

HMDB ID

HMDB0034844

Secondary Accession Numbers

HMDB34844

Metabolite Identification

Common Name

Citronellyl acetate

Description

Citronellyl acetate 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 Citronellyl acetate.

Structure

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

HMDB0034844
     RDKit          3D
Citronellyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.9071   -0.1640   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.1759   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -1.1502    0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.8844   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.9863    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.1293   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.0114    0.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5191   -0.0387    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.0263    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.9966    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.3246    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    0.4028   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    1.7371   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -0.8382   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -0.6823   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.7139   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.8712   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.9647   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.9430    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.1087   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -1.0925    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.0258    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.0344    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.8807    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.8981    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.0358    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.8961   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.8188    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -1.1967    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    1.1948    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.0434   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    1.7145   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.5103    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.4064   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -1.5282    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -0.5640   -1.1454 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HMDB0034844
     RDKit          3D
Citronellyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.9071   -0.1640   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.1759   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -1.1502    0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.8844   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.9863    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.1293   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.0114    0.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5191   -0.0387    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.0263    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.9966    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.3246    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    0.4028   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    1.7371   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -0.8382   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -0.6823   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.7139   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.8712   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.9647   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.9430    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.1087   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -1.0925    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.0258    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.0344    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.8807    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.8981    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.0358    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.8961   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.8188    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -1.1967    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    1.1948    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.0434   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    1.7145   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.5103    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.4064   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -1.5282    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -0.5640   -1.1454 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8679.6588679.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8680.9948678.522   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8682.3268679.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8683.6628678.522   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8684.9948679.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8686.3298678.522   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8684.9948680.831   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8678.3248678.522   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8676.9898679.290   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8675.6558678.522   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0    8674.3208679.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8672.9868678.522   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0    8674.3208680.831   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0    8679.6588680.831   0.000  0.00  0.00           C+0
CONECT    1    2    8   14                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0034844
HETATM    1  C1  UNL     1       5.907  -0.164  -1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.638  -0.176  -0.361  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.366  -1.150   0.370  1.00  0.00           O  
HETATM    4  O2  UNL     1       3.784   0.884  -0.462  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.560   0.986   0.217  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.626  -0.129  -0.164  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.312   0.011   0.583  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.519  -0.039   2.058  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.633  -1.026   0.081  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.974  -0.997   0.740  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.589   0.325   0.497  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.743   0.403  -0.146  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.349   1.737  -0.383  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.402  -0.838  -0.613  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.756  -0.682  -2.105  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.685  -0.714  -0.568  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.280   0.871  -1.296  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.112   1.965  -0.066  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.767   0.943   1.319  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.455  -0.109  -1.257  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.064  -1.093   0.132  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.094   1.026   0.332  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.467  -0.034   2.560  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.041   0.881   2.403  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.152  -0.898   2.336  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.152  -2.036   0.213  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.783  -0.896  -1.010  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.587  -1.819   0.275  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.967  -1.197   1.813  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.056   1.195   0.865  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.050   2.043  -1.410  1.00  0.00           H  
HETATM   32  H18 UNL     1      -5.451   1.715  -0.261  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.962   2.510   0.298  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.793  -1.406  -1.337  1.00  0.00           H  
HETATM   35  H21 UNL     1      -4.624  -1.528   0.236  1.00  0.00           H  
HETATM   36  H22 UNL     1      -5.346  -0.564  -1.145  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   28   29
CONECT   11   12   12   30
CONECT   12   13   14
CONECT   13   31   32   33
CONECT   14   34   35   36
END

HMDB0034844
     RDKit          3D
Citronellyl acetate
 36 35  0  0  0  0  0  0  0  0999 V2000
    5.9071   -0.1640   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6376   -0.1759   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3662   -1.1502    0.3702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.8844   -0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5595    0.9863    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6256   -0.1293   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3121    0.0114    0.5829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5191   -0.0387    2.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6330   -1.0263    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -0.9966    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.3246    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429    0.4028   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    1.7371   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4016   -0.8382   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -0.6823   -2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.7139   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2798    0.8712   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124    1.9647   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    0.9430    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.1087   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -1.0925    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    1.0258    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.0344    2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.8807    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1516   -0.8981    2.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.0358    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.8961   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.8188    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9674   -1.1967    1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    1.1948    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    2.0434   -1.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4508    1.7145   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623    2.5103    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -1.4064   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -1.5282    0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459   -0.5640   -1.1454 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  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  1
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 11 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Citronellyl acetic acid	Generator
(+)-beta-Citronellol acetate	HMDB
(+)-R-Citronellol acetate	HMDB
(R)-(+)-beta-Citronellol acetate	HMDB
(R)-3,7-Dimethyloct-6-enyl acetate	HMDB
3,7-Dimethyl-acetate(R)-6-octen-1-ol	HMDB
R)-(+)-Citronellol acetate	PhytoBank
(R)-(+)-Citronellyl acetate	PhytoBank
(R)-Citronellol acetate	PhytoBank
(±)-Citronellyl acetate	PhytoBank
1-Acetoxy-3,7-dimethyloct-6-ene	PhytoBank
3,7-Dimethyl-6-octen-1-yl acetate	PhytoBank
8-Acetoxy-2,6-dimethyl-2-octene	PhytoBank
Cephrol acetate	PhytoBank
Citronellyl acetate	PhytoBank
dl-Citronellol acetate	PhytoBank
beta-Citronellol acetate	PhytoBank
β-Citronellol acetate	PhytoBank
beta-Citronellyl acetate	PhytoBank
β-Citronellyl acetate	PhytoBank

Chemical Formula

C₁₂H₂₂O₂

Average Molecular Weight

198.3019

Monoisotopic Molecular Weight

198.161979948

IUPAC Name

(3R)-3,7-dimethyloct-6-en-1-yl acetate

Traditional Name

(3R)-3,7-dimethyloct-6-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](CCOC(C)=O)CCC=C(C)C

InChI Identifier

InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3/t11-/m1/s1

InChI Key

JOZKFWLRHCDGJA-LLVKDONJSA-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

Cytoplasm (HMDB: HMDB0034844)
Cell membrane (HMDB: HMDB0034844)

Biofluid or Excreta

Urine (HMDB: HMDB0034844)

Cellular substructure

Extracellular (HMDB: HMDB0034844)
Membrane (HMDB: HMDB0034844)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034844)

Source

Endogenous

Endogenous (HMDB: HMDB0034844)

Animal

Animal (HMDB: HMDB0034844)

Exogenous

Food

Food (HMDB: HMDB0034844)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034844)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034844)

Cellular process

Cell signaling (HMDB: HMDB0034844)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034844)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034844)

Nutrient

Nutrient (HMDB: HMDB0034844)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034844)

Emulsifier (HMDB: HMDB0034844)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	4.13	ALOGPS
logP	3.19	ChemAxon
logS	-3.5	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	59.64 m³·mol⁻¹	ChemAxon
Polarizability	24.41 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]+	146.642	31661259
DarkChem	[M-H]-	147.251	31661259
DeepCCS	[M+H]+	152.487	30932474
DeepCCS	[M-H]-	150.092	30932474
DeepCCS	[M-2H]-	184.14	30932474
DeepCCS	[M+Na]+	158.804	30932474
AllCCS	[M+H]+	150.4	32859911
AllCCS	[M+H-H2O]+	146.8	32859911
AllCCS	[M+NH4]+	153.8	32859911
AllCCS	[M+Na]+	154.8	32859911
AllCCS	[M-H]-	152.0	32859911
AllCCS	[M+Na-2H]-	153.5	32859911
AllCCS	[M+HCOO]-	155.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Citronellyl acetate	C[C@@H](CCOC(C)=O)CCC=C(C)C	1719.4	Standard polar	33892256
Citronellyl acetate	C[C@@H](CCOC(C)=O)CCC=C(C)C	1369.6	Standard non polar	33892256
Citronellyl acetate	C[C@@H](CCOC(C)=O)CCC=C(C)C	1383.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Citronellyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9400000000-acc4ce165ff72491ef4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Citronellyl acetate 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 - Citronellyl acetate 10V, Positive-QTOF	splash10-0002-0900000000-8e70c057db6a0a81c8ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Positive-QTOF	splash10-000i-7900000000-362e2a5ce267864d59e4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Positive-QTOF	splash10-0aor-9000000000-637b894db5a309c02dea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 10V, Negative-QTOF	splash10-0002-3900000000-2bfca3de0eaa640e14d6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Negative-QTOF	splash10-0a4i-9400000000-aa25f940c0aadb8a59e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Negative-QTOF	splash10-0a4l-9200000000-56d6c53f5fbdbe4c9a81	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 10V, Negative-QTOF	splash10-0a4i-9200000000-03a8e205d6a049356fe1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-995316cfd01233c46244	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 10V, Positive-QTOF	splash10-053r-9400000000-7ea1d82e221a84d56f03	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 20V, Positive-QTOF	splash10-00lr-9000000000-cf56e8724981e47b9ed7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Citronellyl acetate 40V, Positive-QTOF	splash10-05nf-9000000000-732bfb819967673653cf	2021-09-25	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

FDB013410

KNApSAcK ID

C00035564

Chemspider ID

5140836

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6708682

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 Citronellyl acetate (HMDB0034844)

MOL for HMDB0034844 (Citronellyl acetate)

3D MOL for HMDB0034844 (Citronellyl acetate)

3D SDF for HMDB0034844 (Citronellyl acetate)

3D-SDF for HMDB0034844 (Citronellyl acetate)

PDB for HMDB0034844 (Citronellyl acetate)

3D PDB for HMDB0034844 (Citronellyl acetate)

SMILES for HMDB0034844 (Citronellyl acetate)

INCHI for HMDB0034844 (Citronellyl acetate)

Structure for HMDB0034844 (Citronellyl acetate)

3D Structure for HMDB0034844 (Citronellyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra