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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:34:35 UTC

Update Date

2022-03-07 02:55:42 UTC

HMDB ID

HMDB0038292

Secondary Accession Numbers

HMDB38292

Metabolite Identification

Common Name

Menthadienyl acetate

Description

Menthadienyl acetate, also known as fema 3848, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a small amount of articles have been published on Menthadienyl acetate.

Structure

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

HMDB0038292
     RDKit          3D
Menthadienyl acetate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.3881   -1.2701    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.9351    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.4948   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.0030    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    1.2436   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    2.2563    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.6200   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    2.3710    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.1868   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.2329    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.7565   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -1.1918    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.8791   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.6802    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.8869    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -1.9508    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.5891   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4351   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.9962   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.3012    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.0025   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    1.6937    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    2.7322    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.0485   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9358    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    3.4389    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.0017   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -1.0318   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -0.5661    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -2.2535    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.5596   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -1.1195    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
M  END

HMDB0038292
     RDKit          3D
Menthadienyl acetate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.3881   -1.2701    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.9351    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.4948   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.0030    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    1.2436   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    2.2563    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.6200   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    2.3710    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.1868   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.2329    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.7565   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -1.1918    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.8791   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.6802    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.8869    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -1.9508    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.5891   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4351   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.9962   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.3012    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.0025   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    1.6937    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    2.7322    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.0485   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9358    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    3.4389    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.0017   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -1.0318   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -0.5661    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -2.2535    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.5596   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -1.1195    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    5   12                                                  
CONECT   10    4   13   14                                                  
CONECT   11    6    7    8                                                  
CONECT   12    7    9   14                                                  
CONECT   13   10                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0038292
HETATM    1  C1  UNL     1      -3.388  -1.270   1.289  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.564  -0.935   0.315  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.761  -1.495  -1.044  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.456  -0.003   0.601  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.671   1.244  -0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.580   2.256   0.038  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.758   1.620  -0.025  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.827   2.371   0.154  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.895   0.187  -0.282  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.155  -0.233   0.245  1.00  0.00           O  
HETATM   11  C10 UNL     1       3.132  -0.757  -0.567  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.451  -1.192   0.013  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.941  -0.879  -1.795  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.152  -0.680   0.308  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.282  -0.887   2.292  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.202  -1.951   1.090  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.036  -2.589  -0.999  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.868  -1.435  -1.683  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.645  -0.996  -1.527  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.496   0.301   1.662  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.772   1.003  -1.284  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.629   1.694   0.114  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.711   2.732   1.028  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.617   3.048  -0.732  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.836   1.936   0.114  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.791   3.439   0.348  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.909   0.002  -1.389  1.00  0.00           H  
HETATM   28  H14 UNL     1       5.204  -1.032  -0.778  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.696  -0.566   0.906  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.359  -2.253   0.283  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.335  -1.560  -0.344  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.212  -1.119   1.282  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5   14   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8    9
CONECT    8   25   26
CONECT    9   10   14   27
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   28   29   30
CONECT   14   31   32
END

HMDB0038292
     RDKit          3D
Menthadienyl acetate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.3881   -1.2701    1.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.9351    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7615   -1.4948   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.0030    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    1.2436   -0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    2.2563    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    1.6200   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273    2.3710    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.1868   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -0.2329    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -0.7565   -0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -1.1918    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -0.8791   -1.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520   -0.6802    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -0.8869    2.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016   -1.9508    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -2.5891   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4351   -1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.9962   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    0.3012    1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    1.0025   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6288    1.6937    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    2.7322    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.0485   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    1.9358    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    3.4389    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9092    0.0017   -1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -1.0318   -0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6956   -0.5661    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -2.2535    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -1.5596   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118   -1.1195    1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Menthadienyl acetic acid	Generator
FEMA 3848	HMDB
2-Methylidene-5-(prop-1-en-2-yl)cyclohexyl acetic acid	HMDB
cis-p-Mentha-1(7),8-dien-2-yl acetic acid	HMDB

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

2-methylidene-5-(prop-1-en-2-yl)cyclohexyl acetate

Traditional Name

2-methylidene-5-(prop-1-en-2-yl)cyclohexyl acetate

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC(=C)C(C1)OC(C)=O

InChI Identifier

InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3

InChI Key

CCLNPVCMIJDJLR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Menthane monoterpenoids

Alternative Parents

Substituents

P-menthane monoterpenoid
Monocyclic monoterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0038292)

Source

Exogenous

Exogenous (HMDB: HMDB0038292)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	3.36	ALOGPS
logP	2.49	ChemAxon
logS	-2.8	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	3	ChemAxon
Refractivity	56.07 m³·mol⁻¹	ChemAxon
Polarizability	22.19 Å³	ChemAxon
Number of Rings	1	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]+	147.283	31661259
DarkChem	[M-H]-	143.358	31661259
DeepCCS	[M+H]+	143.627	30932474
DeepCCS	[M-H]-	140.997	30932474
DeepCCS	[M-2H]-	177.007	30932474
DeepCCS	[M+Na]+	152.54	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	148.8	32859911
AllCCS	[M+Na]+	149.9	32859911
AllCCS	[M-H]-	147.5	32859911
AllCCS	[M+Na-2H]-	148.4	32859911
AllCCS	[M+HCOO]-	149.4	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. Predicted by Afia on May 17, 2022.	6.53 minutes	32390414
Predicted by Siyang on May 30, 2022	16.644 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.88 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2263.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	537.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	204.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	306.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	198.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	610.8 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	737.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	118.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1395.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	468.6 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	1584.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	430.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	471.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	504.3 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	19.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Menthadienyl acetate	CC(=C)C1CCC(=C)C(C1)OC(C)=O	1716.2	Standard polar	33892256
Menthadienyl acetate	CC(=C)C1CCC(=C)C(C1)OC(C)=O	1337.5	Standard non polar	33892256
Menthadienyl acetate	CC(=C)C1CCC(=C)C(C1)OC(C)=O	1357.1	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 - Menthadienyl acetate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-9200000000-2ea33d44ff4bf2fb6cab	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Menthadienyl 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 - Menthadienyl acetate 10V, Positive-QTOF	splash10-0002-1900000000-aa2cd728bb134c55c199	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Positive-QTOF	splash10-0f7a-4900000000-c609ffd57f0cf3a1a2f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Positive-QTOF	splash10-0uyi-9200000000-3949d1ebdf4003434c46	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Negative-QTOF	splash10-0f6x-1900000000-e3d27a0d439d64a482c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Negative-QTOF	splash10-0udl-2900000000-b66a4cd5face4e82138e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Negative-QTOF	splash10-0zg3-6900000000-61e501596e6a34e32196	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Negative-QTOF	splash10-053r-3900000000-cb7605b6ac8e365cf28d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-6314f49a2c6c5b7dfe5d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Negative-QTOF	splash10-0a4l-9100000000-a2bfb1049ed9ed90b9ec	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Positive-QTOF	splash10-000j-6900000000-c7c07da3cb970d4ac604	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Positive-QTOF	splash10-0006-9700000000-5faf964de918959d6766	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Positive-QTOF	splash10-00kf-9100000000-0a0f692d2680a5ac6c21	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB003922

KNApSAcK ID

Not Available

Chemspider ID

457353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

524461

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 Menthadienyl acetate (HMDB0038292)

MOL for HMDB0038292 (Menthadienyl acetate)

3D MOL for HMDB0038292 (Menthadienyl acetate)

3D SDF for HMDB0038292 (Menthadienyl acetate)

3D-SDF for HMDB0038292 (Menthadienyl acetate)

PDB for HMDB0038292 (Menthadienyl acetate)

3D PDB for HMDB0038292 (Menthadienyl acetate)

SMILES for HMDB0038292 (Menthadienyl acetate)

INCHI for HMDB0038292 (Menthadienyl acetate)

Structure for HMDB0038292 (Menthadienyl acetate)

3D Structure for HMDB0038292 (Menthadienyl acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra