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Showing metabocard for cis-Isopulegone (HMDB0037006)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:14:56 UTC
Update Date2022-03-07 02:55:09 UTC
HMDB IDHMDB0037006
Secondary Accession Numbers
  • HMDB37006
Metabolite Identification
Common Namecis-Isopulegone
Descriptioncis-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 cis-Isopulegone.
Structure
Data?1563862963
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037006 (cis-Isopulegone)

Perillyl aldehyde metabolite 2
  Mrv1572001071617222D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.8250    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   -0.4125    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   -0.4125    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  8  4  1  6  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037006 (cis-Isopulegone)

HMDB0037006
     RDKit          3D
cis-Isopulegone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4479   -0.2756    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.0275    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.9296   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.5188    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.6117    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.4918    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    0.1051   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.0366   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.2713   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -1.2982   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3162   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -0.9378    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.1283    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    1.9363   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.5126   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    1.0991   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -1.2171    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.5863    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.7910    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.4955    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -0.2695    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.7807   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.1821   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.7399    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.9374   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.9222    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -1.6765   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -2.3970   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.9897   -1.4729 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
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11  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
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0037006 (cis-Isopulegone)

Perillyl aldehyde metabolite 2
  Mrv1572001071617222D          

 11 11  0  0  0  0            999 V2000
    0.0000    0.8250    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   -0.4125    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   -0.4125    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  8  4  1  6  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 10 11  1  0  0  0  0
  2  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037006

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1CCC(CO)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3

> <INCHI_KEY>
GMYHXOPIKMGWOM-UHFFFAOYSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.177734007344892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[4-(prop-1-en-2-yl)cyclohexyl]methanol

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.2666672463333337

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.643040612403414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6427340361347467

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(prop-1-en-2-yl)cyclohexyl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037006 (cis-Isopulegone)

HMDB0037006
     RDKit          3D
cis-Isopulegone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.4479   -0.2756    0.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301    0.0275    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158    0.9296   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941   -0.5188    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.6117    1.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    0.4918    1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    0.1051   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.0366   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    1.2713   -0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -1.2982   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -1.3162   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3786   -0.9378    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3818    0.1283    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7906    1.9363   -0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1368    0.5126   -1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4151    1.0991   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236   -1.2171    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    1.5863    0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4471    0.7910    2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.4955    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6876   -0.2695    1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.7807   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -0.1821   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725   -0.7399    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    1.9374   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -1.9222    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -1.6765   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181   -2.3970   -0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -0.9897   -1.4729 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
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11  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
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0037006 (cis-Isopulegone)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Perillyl aldehyde metabolite 2                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1   10    6    2                                                  
CONECT    2    3    1                                                       
CONECT    3    2    4                                                       
CONECT    4    8    5    3                                                  
CONECT    5    6    4                                                       
CONECT    6    5    1                                                       
CONECT    7    8                                                            
CONECT    8    4    7    9                                                  
CONECT    9    8                                                            
CONECT   10    1   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 HMDB0037006 (cis-Isopulegone)

COMPND    HMDB0037006
HETATM    1  C1  UNL     1       3.448  -0.276   0.819  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.330   0.027   0.185  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.416   0.930  -1.001  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.994  -0.519   0.638  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.206   0.612   1.138  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.277   0.492   1.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.638   0.105  -0.366  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.149   0.037  -0.499  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.706   1.271  -0.204  1.00  0.00           O  
HETATM   10  C9  UNL     1      -1.087  -1.298  -0.537  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.408  -1.316  -0.480  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.379  -0.938   1.688  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.382   0.128   0.473  1.00  0.00           H  
HETATM   14  H3  UNL     1       2.791   1.936  -0.686  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.137   0.513  -1.721  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.415   1.099  -1.444  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.224  -1.217   1.468  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.486   1.586   0.641  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.447   0.791   2.226  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.721   1.495   1.229  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.688  -0.270   1.741  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.186   0.781  -1.093  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.402  -0.182  -1.569  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.572  -0.740   0.164  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.205   1.937  -0.772  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.483  -1.922   0.273  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.447  -1.677  -1.490  1.00  0.00           H  
HETATM   28  H17 UNL     1       0.718  -2.397  -0.398  1.00  0.00           H  
HETATM   29  H18 UNL     1       0.781  -0.990  -1.473  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   11   17
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    7    8   10   22
CONECT    8    9   23   24
CONECT    9   25
CONECT   10   11   26   27
CONECT   11   28   29
END
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SMILES for HMDB0037006 (cis-Isopulegone)

CC(=C)C1CCC(CO)CC1
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INCHI for HMDB0037006 (cis-Isopulegone)

InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pulegone, (S)-isomerMeSH
IsopulegoneMeSH
Pulegone, (R)-isomerMeSH
PulegoneMeSH
cis-P-Menth-8-en-7-olHMDB
cis-IsopulegoneMeSH
Chemical FormulaC10H18O
Average Molecular Weight154.253
Monoisotopic Molecular Weight154.1357652
IUPAC Name[4-(prop-1-en-2-yl)cyclohexyl]methanol
Traditional Name[4-(prop-1-en-2-yl)cyclohexyl]methanol
CAS Registry Number22521-57-9
SMILES
CC(=C)C1CCC(CO)CC1
InChI Identifier
InChI=1S/C10H18O/c1-8(2)10-5-3-9(7-11)4-6-10/h9-11H,1,3-7H2,2H3
InChI KeyGMYHXOPIKMGWOM-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
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
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 Solubility0.68 g/LALOGPS
logP2.88ALOGPS
logP2.27ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)17.64ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity47.48 m³·mol⁻¹ChemAxon
Polarizability19.18 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]+135.52531661259
DarkChem[M-H]-131.67531661259
DeepCCS[M+H]+142.53230932474
DeepCCS[M-H]-138.78130932474
DeepCCS[M-2H]-176.0530932474
DeepCCS[M+Na]+151.58830932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+139.032859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-139.332859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-142.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-IsopulegoneCC(=C)C1CCC(CO)CC11937.8Standard polar33892256
cis-IsopulegoneCC(=C)C1CCC(CO)CC11274.7Standard non polar33892256
cis-IsopulegoneCC(=C)C1CCC(CO)CC11276.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
cis-Isopulegone,1TMS,isomer #1C=C(C)C1CCC(CO[Si](C)(C)C)CC11355.8Semi standard non polar33892256
cis-Isopulegone,1TBDMS,isomer #1C=C(C)C1CCC(CO[Si](C)(C)C(C)(C)C)CC11582.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - cis-Isopulegone GC-MS (Non-derivatized) - 70eV, Positivesplash10-007o-9400000000-a247cbbec335523ba1e72017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Isopulegone GC-MS (1 TMS) - 70eV, Positivesplash10-0233-9520000000-06131451c365b88040342017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Isopulegone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-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 - cis-Isopulegone 10V, Positive-QTOFsplash10-0a4r-1900000000-ebc318e6ea2296e9b2432015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 20V, Positive-QTOFsplash10-000i-6900000000-d0fba3ca8ecb10c7881a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 40V, Positive-QTOFsplash10-0le9-9100000000-89c320d399fadd3a5f652015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 10V, Negative-QTOFsplash10-0udi-0900000000-6bcb61d47c03f19f1f842015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 20V, Negative-QTOFsplash10-0uk9-0900000000-bb63b13add45f9effd8e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 40V, Negative-QTOFsplash10-00di-4900000000-eabe6ebf22aa7253a7522015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 10V, Positive-QTOFsplash10-000t-9600000000-4776300854fe5e5a846b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 20V, Positive-QTOFsplash10-001m-9200000000-1434970da9f01c74862b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 40V, Positive-QTOFsplash10-017l-9000000000-344f5207cc665287b5472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 10V, Negative-QTOFsplash10-0udi-0900000000-f2fbae7832587715e9662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 20V, Negative-QTOFsplash10-0f79-0900000000-f7cc0a02a4fb771b64bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Isopulegone 40V, Negative-QTOFsplash10-060u-9700000000-4956a04435b33f76cf192021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB015981
KNApSAcK IDC00000820
Chemspider ID453538
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound519954
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.