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Showing metabocard for (-)-trans-Isopulegone (HMDB0035741)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:45:27 UTC
Update Date2022-03-07 02:54:37 UTC
HMDB IDHMDB0035741
Secondary Accession Numbers
  • HMDB35741
Metabolite Identification
Common Name(-)-trans-Isopulegone
Description(-)-trans-Isopulegone, also known as isopulegone, 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 significant number of articles have been published on (-)-trans-Isopulegone.
Structure
Data?1563862764
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035741 ((-)-trans-Isopulegone)


  Mrv0541 05061308412D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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    0.0000    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
    0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
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3D MOL for HMDB0035741 ((-)-trans-Isopulegone)

HMDB0035741
     RDKit          3D
(-)-trans-Isopulegone
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.5794    1.4328    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.3857   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.7740   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.2051   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.0536    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.3594   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.2279   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.0740    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.0402   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.2603   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.2734    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    2.3111    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    1.3982    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.3649   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -1.2353   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.4972    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.0440   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -0.9560    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.8825   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -1.5138   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.2870    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.4958   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.0505    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1336    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.5372    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.8534   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.8102   -1.9144 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
Download

3D SDF for HMDB0035741 ((-)-trans-Isopulegone)


  Mrv0541 05061308412D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    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    0.0000    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
    0.7145    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035741

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(C(C)=C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
RMIANEGNSBUGDJ-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.26342284946153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.7021415896666667

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.882509870023377

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497994119745085

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.2976

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopulegone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035741 ((-)-trans-Isopulegone)

HMDB0035741
     RDKit          3D
(-)-trans-Isopulegone
 27 27  0  0  0  0  0  0  0  0999 V2000
   -2.5794    1.4328    0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    0.3857   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -0.7740   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907    0.2051   -0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1684   -1.0536    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -1.3594   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.2279   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    0.0740    1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461    1.0402   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784    1.2603   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    2.2734    0.4368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130    2.3111    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6648    1.3982    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -0.3649   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -1.2353   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.4972    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5850   -0.0440   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -0.9560    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342   -1.8825   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501   -1.5138   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013   -2.2870    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955   -0.4958   -0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527    0.0505    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1336    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3740   -0.5372    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3342    1.8534   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    0.8102   -1.9144 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
M  END
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PDB for HMDB0035741 ((-)-trans-Isopulegone)

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   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       2.667   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0035741 ((-)-trans-Isopulegone)

COMPND    HMDB0035741
HETATM    1  C1  UNL     1      -2.579   1.433   0.526  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.070   0.386  -0.072  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.005  -0.774  -0.386  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.691   0.205  -0.473  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.168  -1.054   0.228  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.202  -1.359  -0.347  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.176  -0.228  -0.188  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.513   0.074   1.239  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.646   1.040  -0.832  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.278   1.260  -0.204  1.00  0.00           C  
HETATM   11  O1  UNL     1       0.162   2.273   0.437  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.013   2.311   0.797  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.665   1.398   0.763  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.033  -0.365  -0.452  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.686  -1.235  -1.327  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.008  -1.497   0.448  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.585  -0.044  -1.574  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.177  -0.956   1.312  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.834  -1.882  -0.090  1.00  0.00           H  
HETATM   20  H9  UNL     1       1.050  -1.514  -1.438  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.601  -2.287   0.058  1.00  0.00           H  
HETATM   22  H11 UNL     1       3.096  -0.496  -0.713  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.653   0.050   1.925  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.898   1.134   1.270  1.00  0.00           H  
HETATM   25  H14 UNL     1       3.374  -0.537   1.619  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.334   1.853  -0.612  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.531   0.810  -1.914  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   10   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   26   27
CONECT   10   11   11
END
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SMILES for HMDB0035741 ((-)-trans-Isopulegone)

CC1CCC(C(C)=C)C(=O)C1
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INCHI for HMDB0035741 ((-)-trans-Isopulegone)

InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methyl-4-isopropenyl-3-cyclohexanoneChEBI
IsopulegoneChEBI
(+)-IsopulegoneHMDB
(-)-trans-P-Menth-8-en-3-oneHMDB
(2R-trans)-5-Methyl-2-(1-methylethenyl)-cyclohexanoneHMDB
Pulegone, (S)-isomerMeSH, HMDB
Pulegone, (R)-isomerMeSH, HMDB
PulegoneMeSH, HMDB
cis-IsopulegoneMeSH, HMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one
Traditional Nameisopulegone
CAS Registry Number57129-09-6
SMILES
CC1CCC(C(C)=C)C(=O)C1
InChI Identifier
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3
InChI KeyRMIANEGNSBUGDJ-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
  • Cyclic ketone
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point101.00 to 102.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.408 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP2.42ALOGPS
logP2.7ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.88ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.3 m³·mol⁻¹ChemAxon
Polarizability18.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+135.5431661259
DarkChem[M-H]-131.21731661259
DeepCCS[M+H]+139.2930932474
DeepCCS[M-H]-135.47530932474
DeepCCS[M-2H]-173.03430932474
DeepCCS[M+Na]+148.48530932474
AllCCS[M+H]+132.732859911
AllCCS[M+H-H2O]+128.232859911
AllCCS[M+NH4]+136.832859911
AllCCS[M+Na]+138.032859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-140.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-trans-IsopulegoneCC1CCC(C(C)=C)C(=O)C11671.8Standard polar33892256
(-)-trans-IsopulegoneCC1CCC(C(C)=C)C(=O)C11143.5Standard non polar33892256
(-)-trans-IsopulegoneCC1CCC(C(C)=C)C(=O)C11177.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-trans-Isopulegone,1TMS,isomer #1C=C(C)C1=C(O[Si](C)(C)C)CC(C)CC11389.5Semi standard non polar33892256
(-)-trans-Isopulegone,1TMS,isomer #1C=C(C)C1=C(O[Si](C)(C)C)CC(C)CC11349.2Standard non polar33892256
(-)-trans-Isopulegone,1TMS,isomer #2C=C(C)C1CCC(C)C=C1O[Si](C)(C)C1297.8Semi standard non polar33892256
(-)-trans-Isopulegone,1TMS,isomer #2C=C(C)C1CCC(C)C=C1O[Si](C)(C)C1296.5Standard non polar33892256
(-)-trans-Isopulegone,1TBDMS,isomer #1C=C(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)CC11642.1Semi standard non polar33892256
(-)-trans-Isopulegone,1TBDMS,isomer #1C=C(C)C1=C(O[Si](C)(C)C(C)(C)C)CC(C)CC11530.7Standard non polar33892256
(-)-trans-Isopulegone,1TBDMS,isomer #2C=C(C)C1CCC(C)C=C1O[Si](C)(C)C(C)(C)C1513.9Semi standard non polar33892256
(-)-trans-Isopulegone,1TBDMS,isomer #2C=C(C)C1CCC(C)C=C1O[Si](C)(C)C(C)(C)C1454.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-trans-Isopulegone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9200000000-f21ebfb4bb2675e3ee842017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-trans-Isopulegone 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 - (-)-trans-Isopulegone 10V, Positive-QTOFsplash10-0udi-0900000000-86c22d1bcbce97c1118d2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 20V, Positive-QTOFsplash10-11or-7900000000-60e1710999312dfb06862015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 40V, Positive-QTOFsplash10-0pvl-9100000000-eb59a6a329c31dd90fd92015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 10V, Negative-QTOFsplash10-0udi-0900000000-a78fe6479a5d6949a0742015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 20V, Negative-QTOFsplash10-0udi-0900000000-006545b22bbfa3933fdb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 40V, Negative-QTOFsplash10-06rx-9700000000-20b227005a182a5395222015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 10V, Positive-QTOFsplash10-000i-3900000000-8f6da06f8b0ab70ada652021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 20V, Positive-QTOFsplash10-015c-9200000000-d3bd3bc742e7ae79c7e92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 40V, Positive-QTOFsplash10-00kf-9000000000-eddd98ab96727b2ed6632021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 20V, Negative-QTOFsplash10-0udi-0900000000-7c68a150979e2bd9e7982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-trans-Isopulegone 40V, Negative-QTOFsplash10-014i-5900000000-6e9f773c05f9e65828bf2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • 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 IDFDB014470
KNApSAcK IDC00010948
Chemspider ID31884
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound34645
PDB IDNot Available
ChEBI ID37046
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034221
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.