Hmdb loader

Showing metabocard for Isolimonene (HMDB0061793)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:39 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061793
Secondary Accession Numbers
  • HMDB61793
Metabolite Identification
Common NameIsolimonene
DescriptionIsolimonene 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.
Structure
Data?1563866232
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061793 (Isolimonene)


  Mrv1652303202019012D          

 12 12  0  0  1  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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  6  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  1  0  0  0
  9 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
Download

3D MOL for HMDB0061793 (Isolimonene)

HMDB0061793
     RDKit          3D
Isolimonene
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.1429   -1.0677   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.4087    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    0.4972    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -0.5681   -0.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3031    0.7793   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.2591   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.5474    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2340    0.8371   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.9306    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.0851    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.9574   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -1.7274   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.0908    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    1.2321    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.0814    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.2901   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    1.3987   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    2.2905   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.8961    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.9516   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.8564   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.0874   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.4957    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -1.3406   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -2.1751    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.5769    1.7056 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  6
  5 17  1  0
  6 18  1  0
  7 19  1  1
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0061793 (Isolimonene)


  Mrv1652303202019012D          

 12 12  0  0  1  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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  6  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  1  0  0  0
  9 11  1  1  0  0  0
 10 12  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061793

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1

> <INCHI_KEY>
TWCNAXRPQBLSNO-UWVGGRQHSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.20637628993383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.263470476333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
46.746900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061793 (Isolimonene)

HMDB0061793
     RDKit          3D
Isolimonene
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.1429   -1.0677   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -0.4087    0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869    0.4972    1.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7407   -0.5681   -0.3378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3031    0.7793   -0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689    1.2591   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8993    0.5474    0.3175 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2340    0.8371   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -0.9306    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1452   -1.0851    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.9574   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304   -1.7274   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780   -0.0908    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    1.2321    1.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    1.0814    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -1.2901   -1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0384    1.3987   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1490    2.2905   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869    0.8961    1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    0.9516   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5316    1.8564   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974    0.0874   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2771   -1.4957    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -1.3406   -0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0261   -2.1751    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.5769    1.7056 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  6
  5 17  1  0
  6 18  1  0
  7 19  1  1
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0061793 (Isolimonene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         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       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    6    9                                                       
CONECT    5    7    9                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    1    2   10                                                  
CONECT    9    3    4    5   11                                             
CONECT   10    6    7    8   12                                             
CONECT   11    9                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0061793 (Isolimonene)

COMPND    HMDB0061793
HETATM    1  C1  UNL     1      -3.143  -1.068  -0.425  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.166  -0.409   0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.487   0.497   1.278  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.741  -0.568  -0.338  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.303   0.779  -0.738  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.869   1.259  -0.441  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.899   0.547   0.317  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.234   0.837  -0.394  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.609  -0.931   0.303  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.145  -1.085   0.749  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.151  -0.957  -0.086  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.930  -1.727  -1.245  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.678  -0.091   2.199  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.680   1.232   1.475  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.401   1.081   1.075  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.723  -1.290  -1.194  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.038   1.399  -1.328  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.149   2.290  -0.770  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.987   0.896   1.373  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.045   0.952  -1.469  1.00  0.00           H  
HETATM   21  H11 UNL     1       3.532   1.856  -0.020  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.997   0.087  -0.136  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.277  -1.496   0.971  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.688  -1.341  -0.717  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.026  -2.175   0.938  1.00  0.00           H  
HETATM   26  H16 UNL     1       0.035  -0.577   1.706  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5   10   16
CONECT    5    6    6   17
CONECT    6    7   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   25   26
END
Download

SMILES for HMDB0061793 (Isolimonene)

[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C
Download

INCHI for HMDB0061793 (Isolimonene)

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1
Download
View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene
Traditional Name(3R,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-1-ene
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1
InChI KeyTWCNAXRPQBLSNO-UWVGGRQHSA-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
  • Branched unsaturated hydrocarbon
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP4.23ALOGPS
logP3.26ChemAxon
logS-3.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.75 m³·mol⁻¹ChemAxon
Polarizability17.21 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]+132.13931661259
DarkChem[M-H]-128.16131661259
DeepCCS[M+H]+138.53130932474
DeepCCS[M-H]-136.53530932474
DeepCCS[M-2H]-170.34130932474
DeepCCS[M+Na]+144.59530932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.232859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.332859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-136.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isolimonene[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C1141.5Standard polar33892256
Isolimonene[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C992.8Standard non polar33892256
Isolimonene[H][C@@]1(C)CC[C@]([H])(C=C1)C(C)=C1001.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isolimonene GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9200000000-c60a535fd9fd31f8b94f2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isolimonene 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 - Isolimonene 10V, Positive-QTOFsplash10-000i-1900000000-f24bb5ad7cf8034160c62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 20V, Positive-QTOFsplash10-000i-9500000000-6ed3371f457ae333b3072017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 40V, Positive-QTOFsplash10-0pvi-9000000000-7ec656f36492872b10392017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 10V, Negative-QTOFsplash10-000i-0900000000-0572dada5d40eb9ff7912017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 20V, Negative-QTOFsplash10-000i-0900000000-bb631cf743c407b4ac0c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 40V, Negative-QTOFsplash10-00ku-4900000000-c3f14c70f20bb1a579442017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 20V, Negative-QTOFsplash10-000i-0900000000-db25612f5bfd224c18c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 40V, Negative-QTOFsplash10-014i-1900000000-c05c7501280e6819847a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 10V, Positive-QTOFsplash10-001s-9300000000-bb57834010cb181366822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 20V, Positive-QTOFsplash10-005d-9000000000-6f02b8e50b22243276a12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isolimonene 40V, Positive-QTOFsplash10-002f-9000000000-66318504608d9be5cee92021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78790
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. Vibenholt A, Norgaard AW, Clausen PA, Wolkoff P: Formation and stability of secondary ozonides from monoterpenes studied by mass spectrometry. Chemosphere. 2009 Jul;76(4):572-7. doi: 10.1016/j.chemosphere.2009.02.060. Epub 2009 Mar 28. [PubMed:19329138 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  7. Wikipedia [Link]
  8. James O. Bledsoe, Jr., Carlos G. Cardenas, 'Selective conversion of d-isolimonene to d-3-menthene.' U.S. Patent US4249028, issued February, 1980. [Link]