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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:00:05 UTC

Update Date

2021-09-23 23:00:06 UTC

HMDB ID

HMDB0303061

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Elemol acetate

Description

Elemol acetate, also known as elemol acetic acid, is a member of the class of compounds known as monocyclic monoterpenoids. Monocyclic monoterpenoids are monoterpenoids containing 1 ring in the isoprene chain. Elemol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Elemol acetate can be found in common grape, which makes elemol acetate a potential biomarker for the consumption of this food product.

Structure

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

HMDB0303061
     RDKit          3D
Elemol acetate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -2.0107    2.8532   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.5948   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.2060   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.9532    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.7512   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.9161   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.4152   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.4236    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.0602    1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.5389    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.0323    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -1.5687    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.0626   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.3236   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.4280    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.2887    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.8652   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.7537   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.4781    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    3.6166   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    3.1145   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.8249   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.3231    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.5272    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.7414    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.0698    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    2.7319   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.4474   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.8036   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0693   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.5080    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    0.0490    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -0.4548    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.1757    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.1291    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.1090   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.7139   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -2.4354   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.2466    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -2.8015    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -3.1859   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.3465    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.1347   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -2.1823   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -0.6229    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -1.1618    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    0.5493    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16  3  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END


  Mrv0541 02241220522D          

 19 19  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    1.4289    0.0000    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.9185    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    1.2375    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
   -1.4289    0.8250    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
    0.3272    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  8 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303061

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3

> <INCHI_KEY>
WVBWGEUOGUDKGD-UHFFFAOYSA-N

> <FORMULA>
C17H28O2

> <MOLECULAR_WEIGHT>
264.403

> <EXACT_MASS>
264.20893014

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.45851499977485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.022505767999999

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9944602091752115

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
79.32600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0303061
     RDKit          3D
Elemol acetate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -2.0107    2.8532   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.5948   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.2060   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.9532    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.7512   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.9161   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.4152   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.4236    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.0602    1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.5389    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.0323    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -1.5687    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.0626   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.3236   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.4280    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.2887    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.8652   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.7537   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.4781    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    3.6166   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    3.1145   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.8249   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.3231    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.5272    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.7414    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.0698    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    2.7319   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.4474   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.8036   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0693   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.5080    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    0.0490    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -0.4548    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.1757    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.1291    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.1090   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.7139   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -2.4354   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.2466    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -2.8015    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -3.1859   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.3465    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.1347   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -2.1823   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -0.6229    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -1.1618    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    0.5493    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16  3  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  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       5.335   6.160   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.527  -1.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.043  -1.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.611   3.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.057   3.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.517   0.267   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   18                                             
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11    5   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    8                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0303061
HETATM    1  C1  UNL     1      -2.011   2.853  -1.743  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.863   1.595  -1.365  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.091   1.206  -0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.746   1.953   1.010  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.273   1.751  -0.282  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.337   0.916  -0.867  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.302  -0.415  -0.204  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.626  -0.424   1.243  1.00  0.00           C  
HETATM    9  O1  UNL     1       2.905   0.060   1.502  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.048  -0.539   1.010  1.00  0.00           C  
HETATM   11  C10 UNL     1       5.406   0.032   1.321  1.00  0.00           C  
HETATM   12  O2  UNL     1       4.021  -1.569   0.293  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.057  -1.063  -0.520  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.001  -1.324  -1.999  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.039  -2.428   0.174  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.171  -0.289   0.029  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.512  -0.865  -0.027  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.885  -1.754  -0.905  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.589  -0.478   0.960  1.00  0.00           C  
HETATM   20  H1  UNL     1      -1.543   3.617  -1.135  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.578   3.115  -2.628  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.329   0.825  -1.959  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.897   1.323   1.887  1.00  0.00           H  
HETATM   24  H5  UNL     1      -2.635   2.527   0.674  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.027   2.741   1.351  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.646   2.070   0.739  1.00  0.00           H  
HETATM   27  H8  UNL     1       0.252   2.732  -0.842  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.317   1.447  -0.641  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.234   0.804  -1.959  1.00  0.00           H  
HETATM   30  H11 UNL     1       2.034  -1.069  -0.736  1.00  0.00           H  
HETATM   31  H12 UNL     1       1.623  -1.508   1.564  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.856   0.049   1.897  1.00  0.00           H  
HETATM   33  H14 UNL     1       5.803  -0.455   2.246  1.00  0.00           H  
HETATM   34  H15 UNL     1       6.072  -0.176   0.465  1.00  0.00           H  
HETATM   35  H16 UNL     1       5.316   1.129   1.430  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.039  -1.109  -2.437  1.00  0.00           H  
HETATM   37  H18 UNL     1      -0.656  -0.714  -2.618  1.00  0.00           H  
HETATM   38  H19 UNL     1      -0.059  -2.435  -2.242  1.00  0.00           H  
HETATM   39  H20 UNL     1      -0.248  -2.247   1.230  1.00  0.00           H  
HETATM   40  H21 UNL     1       1.090  -2.801   0.076  1.00  0.00           H  
HETATM   41  H22 UNL     1      -0.599  -3.186  -0.274  1.00  0.00           H  
HETATM   42  H23 UNL     1      -0.972  -0.347   1.190  1.00  0.00           H  
HETATM   43  H24 UNL     1      -2.242  -2.135  -1.656  1.00  0.00           H  
HETATM   44  H25 UNL     1      -3.910  -2.182  -0.934  1.00  0.00           H  
HETATM   45  H26 UNL     1      -3.242  -0.623   2.015  1.00  0.00           H  
HETATM   46  H27 UNL     1      -4.458  -1.162   0.867  1.00  0.00           H  
HETATM   47  H28 UNL     1      -3.921   0.549   0.866  1.00  0.00           H  
CONECT    1    2    2   20   21
CONECT    2    3   22
CONECT    3    4    5   16
CONECT    4   23   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   13   30
CONECT    8    9   31   32
CONECT    9   10
CONECT   10   11   12   12
CONECT   11   33   34   35
CONECT   13   14   15   16
CONECT   14   36   37   38
CONECT   15   39   40   41
CONECT   16   17   42
CONECT   17   18   18   19
CONECT   18   43   44
CONECT   19   45   46   47
END

HMDB0303061
     RDKit          3D
Elemol acetate
 47 47  0  0  0  0  0  0  0  0999 V2000
   -2.0107    2.8532   -1.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    1.5948   -1.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912    1.2060   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.9532    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    1.7512   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373    0.9161   -0.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.4152   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265   -0.4236    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    0.0602    1.5019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0480   -0.5389    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061    0.0323    1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -1.5687    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.0626   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -1.3236   -1.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -2.4280    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1712   -0.2887    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5121   -0.8652   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -1.7537   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -0.4781    0.9597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427    3.6166   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    3.1145   -2.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289    0.8249   -1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8965    1.3231    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6347    2.5272    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0270    2.7414    1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    2.0698    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2524    2.7319   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3170    1.4474   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341    0.8036   -1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0693   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -1.5080    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8564    0.0490    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035   -0.4548    2.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -0.1757    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3158    1.1291    1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386   -1.1090   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -0.7139   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594   -2.4354   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482   -2.2466    1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -2.8015    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -3.1859   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.3465    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2417   -2.1347   -1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -2.1823   -0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2423   -0.6229    2.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4576   -1.1618    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206    0.5493    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 17 18  2  3
 17 19  1  0
 16  3  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  4 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
 11 33  1  0
 11 34  1  0
 11 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[4-Ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetic acid	Generator
Elemol acetic acid	Generator

Chemical Formula

C₁₇H₂₈O₂

Average Molecular Weight

264.403

Monoisotopic Molecular Weight

264.20893014

IUPAC Name

[4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate

Traditional Name

[4-ethenyl-2,2,4-trimethyl-3-(prop-1-en-2-yl)cyclohexyl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1CCC(C)(C=C)C(C(C)=C)C1(C)C

InChI Identifier

InChI=1S/C17H28O2/c1-8-17(7)10-9-14(11-19-13(4)18)16(5,6)15(17)12(2)3/h8,14-15H,1-2,9-11H2,3-7H3

InChI Key

WVBWGEUOGUDKGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

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

Exogenous (HMDB: HMDB0303061)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

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	4.86	ALOGPS
logP	4.02	ChemAxon
logS	-5.4	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	5	ChemAxon
Refractivity	79.33 m³·mol⁻¹	ChemAxon
Polarizability	31.46 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]+	163.415	32859911
AllCCS	[M+H-H2O]+	160.127	32859911
AllCCS	[M+Na]+	167.341	32859911
AllCCS	[M+NH4]+	166.464	32859911
AllCCS	[M-H]-	172.027	32859911
AllCCS	[M+Na-2H]-	172.694	32859911
AllCCS	[M+HCOO]-	173.546	32859911
DeepCCS	[M+H]+	167.903	30932474
DeepCCS	[M-H]-	165.545	30932474
DeepCCS	[M-2H]-	198.431	30932474
DeepCCS	[M+Na]+	173.996	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	18.7814 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.34 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2826.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	591.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	222.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	269.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	212.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	731.5 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	1007.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	84.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1526.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	574.7 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	1735.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	517.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	451.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	389.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	483.1 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	8.1 seconds	40023050

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 - Elemol acetate 10V, Positive-QTOF	splash10-066r-0190000000-cbc7a875e322880b2044	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Positive-QTOF	splash10-0a4i-4590000000-4f29122f62fbef7fbf96	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Positive-QTOF	splash10-0uyj-9510000000-0fac5b10327d1c013afe	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 10V, Negative-QTOF	splash10-03di-3090000000-1c370ac25edf83d06a4b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Negative-QTOF	splash10-0bt9-9070000000-563005da38be3f6a9aaa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Negative-QTOF	splash10-0a4l-9220000000-372d6783569481ce117b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 10V, Positive-QTOF	splash10-066r-0950000000-702d97f88daa9fde218f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Positive-QTOF	splash10-06vi-2920000000-b7e6d7f1c69978255e7f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Positive-QTOF	splash10-01ot-8900000000-c661c230b75d19674e7c	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 10V, Negative-QTOF	splash10-03di-1090000000-691aa0cea757db11239d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 20V, Negative-QTOF	splash10-0a4i-8490000000-a847ad2817d944450706	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Elemol acetate 40V, Negative-QTOF	splash10-0a4i-9000000000-8dc97f621de1cc9e2c11	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

FDB007558

KNApSAcK ID

Not Available

Chemspider ID

97468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 Elemol acetate (HMDB0303061)

MOL for HMDB0303061 (Elemol acetate)

3D MOL for HMDB0303061 (Elemol acetate)

3D SDF for HMDB0303061 (Elemol acetate)

3D-SDF for HMDB0303061 (Elemol acetate)

PDB for HMDB0303061 (Elemol acetate)

3D PDB for HMDB0303061 (Elemol acetate)

SMILES for HMDB0303061 (Elemol acetate)

INCHI for HMDB0303061 (Elemol acetate)

Structure for HMDB0303061 (Elemol acetate)

3D Structure for HMDB0303061 (Elemol acetate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra