Hmdb loader

Showing metabocard for Menthadienyl acetate (HMDB0038292)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:34:35 UTC
Update Date2022-03-07 02:55:42 UTC
HMDB IDHMDB0038292
Secondary Accession Numbers
  • HMDB38292
Metabolite Identification
Common NameMenthadienyl acetate
DescriptionMenthadienyl 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
Data?1563863173
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038292 (Menthadienyl acetate)


  Mrv0541 05061310212D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for HMDB0038292 (Menthadienyl acetate)

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
Download

3D SDF for HMDB0038292 (Menthadienyl acetate)


  Mrv0541 05061310212D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038292

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.191964895861332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.488060665333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013874733436409

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.0748

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038292 (Menthadienyl acetate)

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
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PDB for HMDB0038292 (Menthadienyl acetate)

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
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3D PDB for HMDB0038292 (Menthadienyl acetate)

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
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SMILES for HMDB0038292 (Menthadienyl acetate)

CC(=C)C1CCC(=C)C(C1)OC(C)=O
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INCHI for HMDB0038292 (Menthadienyl acetate)

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
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Menthadienyl acetic acidGenerator
FEMA 3848HMDB
2-Methylidene-5-(prop-1-en-2-yl)cyclohexyl acetic acidHMDB
cis-p-Mentha-1(7),8-dien-2-yl acetic acidHMDB
Chemical FormulaC12H18O2
Average Molecular Weight194.2701
Monoisotopic Molecular Weight194.13067982
IUPAC Name2-methylidene-5-(prop-1-en-2-yl)cyclohexyl acetate
Traditional Name2-methylidene-5-(prop-1-en-2-yl)cyclohexyl acetate
CAS Registry NumberNot 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 KeyCCLNPVCMIJDJLR-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane 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 FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.36ALOGPS
logP2.49ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.07 m³·mol⁻¹ChemAxon
Polarizability22.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.28331661259
DarkChem[M-H]-143.35831661259
DeepCCS[M+H]+143.62730932474
DeepCCS[M-H]-140.99730932474
DeepCCS[M-2H]-177.00730932474
DeepCCS[M+Na]+152.5430932474
AllCCS[M+H]+145.132859911
AllCCS[M+H-H2O]+141.032859911
AllCCS[M+NH4]+148.832859911
AllCCS[M+Na]+149.932859911
AllCCS[M-H]-147.532859911
AllCCS[M+Na-2H]-148.432859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Menthadienyl acetateCC(=C)C1CCC(=C)C(C1)OC(C)=O1716.2Standard polar33892256
Menthadienyl acetateCC(=C)C1CCC(=C)C(C1)OC(C)=O1337.5Standard non polar33892256
Menthadienyl acetateCC(=C)C1CCC(=C)C(C1)OC(C)=O1357.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Menthadienyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00l6-9200000000-2ea33d44ff4bf2fb6cab2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Menthadienyl acetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Positive-QTOFsplash10-0002-1900000000-aa2cd728bb134c55c1992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Positive-QTOFsplash10-0f7a-4900000000-c609ffd57f0cf3a1a2f02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Positive-QTOFsplash10-0uyi-9200000000-3949d1ebdf4003434c462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Negative-QTOFsplash10-0f6x-1900000000-e3d27a0d439d64a482c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Negative-QTOFsplash10-0udl-2900000000-b66a4cd5face4e82138e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Negative-QTOFsplash10-0zg3-6900000000-61e501596e6a34e321962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Negative-QTOFsplash10-053r-3900000000-cb7605b6ac8e365cf28d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Negative-QTOFsplash10-0a4i-9200000000-6314f49a2c6c5b7dfe5d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Negative-QTOFsplash10-0a4l-9100000000-a2bfb1049ed9ed90b9ec2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 10V, Positive-QTOFsplash10-000j-6900000000-c7c07da3cb970d4ac6042021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 20V, Positive-QTOFsplash10-0006-9700000000-5faf964de918959d67662021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Menthadienyl acetate 40V, Positive-QTOFsplash10-00kf-9100000000-0a0f692d2680a5ac6c212021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003922
KNApSAcK IDNot Available
Chemspider ID457353
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524461
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.