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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 16:30:45 UTC

Update Date

2021-09-23 16:30:45 UTC

HMDB ID

HMDB0302275

Secondary Accession Numbers

None

Metabolite Identification

Common Name

trans-Carvyl acetate

Description

Trans-carvyl acetate is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids 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. Trans-carvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-carvyl acetate can be found in spearmint and wild celery, which makes trans-carvyl acetate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302275
     RDKit          3D
trans-Carvyl acetate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6928    1.2488   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.7333   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.9613    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.0753   -0.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7237   -1.4855   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.1288   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -1.4872   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.2526   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -0.0031   -0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9468    0.4938   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.1786    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.6818    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.3730    1.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.5083   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    1.8261    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.0902   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.8452    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.0442    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    1.2064    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.0781   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5479    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -2.1196   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -3.2187   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -3.1861    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -2.6075   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.7281    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.2529    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2885    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    1.4414   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    2.7801    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.6195   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.3451   -2.0366 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  2  0
  7  8  1  0
  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  6
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  1
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  1  0
M  END


  Mrv0541 02241222492D          

 14 14  0  0  0  0            999 V2000
    4.6026   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -4.7437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7447   -4.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -5.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7447   -6.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -7.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8881   -5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302275

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)O[C@H]1C[C@@H](CC=C1C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m1/s1

> <INCHI_KEY>
YTHRBOFHFYZBRJ-NEPJUHHUSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.2701

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.39487216473306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
2.430126995

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013873912800801

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.1473

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302275
     RDKit          3D
trans-Carvyl acetate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6928    1.2488   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.7333   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.9613    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.0753   -0.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7237   -1.4855   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.1288   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -1.4872   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.2526   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -0.0031   -0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9468    0.4938   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.1786    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.6818    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.3730    1.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.5083   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    1.8261    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.0902   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.8452    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.0442    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    1.2064    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.0781   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5479    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -2.1196   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -3.2187   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -3.1861    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -2.6075   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.7281    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.2529    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2885    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    1.4414   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    2.7801    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.6195   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.3451   -2.0366 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  2  0
  7  8  1  0
  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  6
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  1
 12 28  1  0
 12 29  1  0
 12 30  1  0
 14 31  1  0
 14 32  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  O   UNK     0       8.592  -8.085   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.258  -8.855   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.924  -8.085   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.591  -8.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.257  -8.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.923  -8.855   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.923 -10.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.257 -11.165   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.257 -12.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.590 -13.475   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.923 -13.475   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.591 -10.395   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.257  -6.545   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.258 -10.395   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8    4                                                       
CONECT   13    5                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0302275
HETATM    1  C1  UNL     1      -3.693   1.249  -0.601  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.594   0.733  -0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.274   0.961   1.332  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.667  -0.075  -0.953  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.724  -1.485  -0.453  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.412  -2.129  -0.326  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.724  -1.487  -0.122  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.994  -2.253  -0.011  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.663  -0.003  -0.012  1.00  0.00           C  
HETATM   10  O1  UNL     1       1.947   0.494  -0.237  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.713   1.179   0.682  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.087   1.682   0.363  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.229   1.373   1.804  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.297   0.508  -1.034  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.352   1.826   0.012  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.933   1.090  -1.634  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.608   1.845   1.484  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.873   0.044   1.826  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.206   1.206   1.920  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.068  -0.078  -2.003  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.213  -1.548   0.564  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.360  -2.120  -1.105  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.362  -3.219  -0.405  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.755  -3.186   0.568  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.347  -2.607  -1.007  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.773  -1.728   0.553  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.381   0.253   1.030  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.828   1.289   1.089  1.00  0.00           H  
HETATM   29  H15 UNL     1       4.358   1.441  -0.685  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.097   2.780   0.454  1.00  0.00           H  
HETATM   31  H17 UNL     1      -0.426   1.620  -0.955  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.163   0.345  -2.037  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    7   23
CONECT    7    8    9
CONECT    8   24   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

HMDB0302275
     RDKit          3D
trans-Carvyl acetate
 32 32  0  0  0  0  0  0  0  0999 V2000
   -3.6928    1.2488   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5941    0.7333   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    0.9613    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.0753   -0.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7237   -1.4855   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4116   -2.1288   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -1.4872   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -2.2526   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -0.0031   -0.0116 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9468    0.4938   -0.2373 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7133    1.1786    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.6818    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    1.3730    1.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.5083   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3519    1.8261    0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    1.0902   -1.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.8452    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8727    0.0442    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    1.2064    1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.0781   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -1.5479    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -2.1196   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -3.2187   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546   -3.1861    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -2.6075   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -1.7281    0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.2529    1.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277    1.2885    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    1.4414   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0966    2.7801    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.6195   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.3451   -2.0366 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  2  0
  7  8  1  0
  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  6
  5 21  1  0
  5 22  1  0
  6 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  1
 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
trans-Carvyl acetic acid	Generator

Chemical Formula

C₁₂H₁₈O₂

Average Molecular Weight

194.2701

Monoisotopic Molecular Weight

194.13067982

IUPAC Name

(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

Traditional Name

(1S,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@H](CC=C1C)C(C)=C

InChI Identifier

InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m1/s1

InChI Key

YTHRBOFHFYZBRJ-NEPJUHHUSA-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

Not Available

Wild celery (FooDB: FOOD00015)

Herb

Spearmint (FooDB: FOOD00112)

Vegetable

Stalk vegetable

Celery stalks (FooDB: FOOD00215)

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
logP	3.63	ALOGPS
logP	2.43	ChemAxon
logS	-2.7	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	57.15 m³·mol⁻¹	ChemAxon
Polarizability	22.39 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
AllCCS	[M+H]+	144.398	32859911
AllCCS	[M+H-H2O]+	140.339	32859911
AllCCS	[M+Na]+	149.264	32859911
AllCCS	[M+NH4]+	148.176	32859911
AllCCS	[M-H]-	147.71	32859911
AllCCS	[M+Na-2H]-	148.612	32859911
AllCCS	[M+HCOO]-	149.692	32859911
DeepCCS	[M+H]+	148.028	30932474
DeepCCS	[M-H]-	145.632	30932474
DeepCCS	[M-2H]-	178.851	30932474
DeepCCS	[M+Na]+	153.94	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 10V, Positive-QTOF	splash10-0002-1900000000-25ab2439c03f2c6ffbc3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 20V, Positive-QTOF	splash10-0f7a-4900000000-28b1acb37e626054e9d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 40V, Positive-QTOF	splash10-0uxr-9300000000-acead4ba81d5be8556b1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 10V, Negative-QTOF	splash10-0f6x-1900000000-2e71e172065a4d1087c7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 20V, Negative-QTOF	splash10-0udl-2900000000-4ddb60ca35ad9e4521a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 40V, Negative-QTOF	splash10-0pbl-5900000000-1c256915689c7b4a6622	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 10V, Negative-QTOF	splash10-0k96-3900000000-78b1ea6b982231cc92b9	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 20V, Negative-QTOF	splash10-0a4i-9200000000-f85ed24e5b80b4d28e64	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 40V, Negative-QTOF	splash10-0a4l-9300000000-eacfac41e8ab4441d467	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 10V, Positive-QTOF	splash10-000b-4900000000-74644adc674fcdd2e2d6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 20V, Positive-QTOF	splash10-0017-9700000000-6e51e856dc751a7f27de	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - trans-Carvyl acetate 40V, Positive-QTOF	splash10-0006-9200000000-719c0e6361f4ae486958	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB003999

KNApSAcK ID

C00056187

Chemspider ID

73540

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

81505

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

Not Available

Showing metabocard for trans-Carvyl acetate (HMDB0302275)

MOL for HMDB0302275 (trans-Carvyl acetate)

3D MOL for HMDB0302275 (trans-Carvyl acetate)

3D SDF for HMDB0302275 (trans-Carvyl acetate)

3D-SDF for HMDB0302275 (trans-Carvyl acetate)

PDB for HMDB0302275 (trans-Carvyl acetate)

3D PDB for HMDB0302275 (trans-Carvyl acetate)

SMILES for HMDB0302275 (trans-Carvyl acetate)

INCHI for HMDB0302275 (trans-Carvyl acetate)

Structure for HMDB0302275 (trans-Carvyl acetate)

3D Structure for HMDB0302275 (trans-Carvyl acetate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra