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Showing metabocard for p-Mentha-1,3,8-triene (HMDB0037013)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:15:23 UTC
Update Date2022-03-07 02:55:09 UTC
HMDB IDHMDB0037013
Secondary Accession Numbers
  • HMDB37013
Metabolite Identification
Common Namep-Mentha-1,3,8-triene
Descriptionp-Mentha-1,3,8-triene, also known as 1,3,8-menthatriene, 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 p-Mentha-1,3,8-triene.
Structure
Data?1563862964
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037013 (p-Mentha-1,3,8-triene)


  Mrv0541 05061309302D          

 10 10  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
    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  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
  6  4  1  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  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037013 (p-Mentha-1,3,8-triene)

HMDB0037013
     RDKit          3D
p-Mentha-1,3,8-triene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.9977   -0.1870   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.0112    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.1753    1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.0054    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.1752    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.1993    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.0345   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    0.0602   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.1704   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.1989   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -0.1915   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.3224   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -0.7061    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    0.2024    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.0832    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.3105    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.3503    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.3385   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.8272    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.9612   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.6893   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.0787   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.1868   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.5736   -1.9016 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  2  0
  5  6  1  0
  6  7  2  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
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
Download

3D SDF for HMDB0037013 (p-Mentha-1,3,8-triene)


  Mrv0541 05061309302D          

 10 10  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
    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  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
  6  4  1  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  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037013

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)C1=CC=C(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3

> <INCHI_KEY>
XNMPFDIYAMOYRM-UHFFFAOYSA-N

> <FORMULA>
C10H14

> <MOLECULAR_WEIGHT>
134.2182

> <EXACT_MASS>
134.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.9811239300092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
2.814233170333333

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
47.3303

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037013 (p-Mentha-1,3,8-triene)

HMDB0037013
     RDKit          3D
p-Mentha-1,3,8-triene
 24 24  0  0  0  0  0  0  0  0999 V2000
   -2.9977   -0.1870   -0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -0.0112    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    0.1753    1.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.0054    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    0.1752    1.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    0.1993    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0027    0.0345   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    0.0602   -0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639   -0.1704   -1.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -0.1989   -1.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0488   -0.1915   -0.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -0.3224   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2024   -0.7061    2.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6513    0.2024    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    1.0832    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2247    0.3105    2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.3503    1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.3385   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    0.8272    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.9612   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848    0.6893   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -1.0787   -2.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.1868   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    0.5736   -1.9016 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  2  0
  5  6  1  0
  6  7  2  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
  5 16  1  0
  6 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
M  END
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PDB for HMDB0037013 (p-Mentha-1,3,8-triene)

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       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
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                                                  
CONECT   10    6    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0037013 (p-Mentha-1,3,8-triene)

COMPND    HMDB0037013
HETATM    1  C1  UNL     1      -2.998  -0.187  -0.470  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.117  -0.011   0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.550   0.175   1.868  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.675  -0.005   0.141  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.147   0.175   1.146  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.586   0.199   0.925  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.003   0.035  -0.307  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.493   0.060  -0.531  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.164  -0.170  -1.482  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.293  -0.199  -1.268  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.049  -0.191  -0.219  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.666  -0.322  -1.477  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.202  -0.706   2.461  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.651   0.202   1.910  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.104   1.083   2.333  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.225   0.310   2.165  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.229   0.350   1.778  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.723   0.339  -1.568  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.898   0.827   0.143  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.916  -0.961  -0.331  1.00  0.00           H  
HETATM   21  H11 UNL     1       1.385   0.689  -2.199  1.00  0.00           H  
HETATM   22  H12 UNL     1       1.544  -1.079  -2.031  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.759  -1.187  -1.572  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.799   0.574  -1.902  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3    4
CONECT    3   13   14   15
CONECT    4    5    5   10
CONECT    5    6   16
CONECT    6    7    7   17
CONECT    7    8    9
CONECT    8   18   19   20
CONECT    9   10   21   22
CONECT   10   23   24
END
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SMILES for HMDB0037013 (p-Mentha-1,3,8-triene)

CC(=C)C1=CC=C(C)CC1
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INCHI for HMDB0037013 (p-Mentha-1,3,8-triene)

InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3,8-MenthatrieneChEBI
1,3,8-p-MenthatrieneChEBI
1,3,8-Para-menthatrieneChEBI
1-Isopropenyl-4-methyl-1,3-cyclohexadieneChEBI
1-Methyl-4-(1-methylethenyl)-1,3-cyclohexadieneChEBI
1-Methyl-4-prop-1-en-2-ylcyclohexa-1,3-dieneChEBI
2-Methyl-5-(1-methylethenyl)-1,3-cyclohexadieneChEBI
p-1,3,8-MenthatrieneChEBI
p-MenthatrieneChEBI
1-Methyl-4-(1-methylethenyl)-1,3-cyclohexadiene, 9ciHMDB
P-Menta-1,3,8-trieneHMDB
Chemical FormulaC10H14
Average Molecular Weight134.2182
Monoisotopic Molecular Weight134.109550448
IUPAC Name1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene
Traditional Name1-methyl-4-(prop-1-en-2-yl)cyclohexa-1,3-diene
CAS Registry Number18368-95-1
SMILES
CC(=C)C1=CC=C(C)CC1
InChI Identifier
InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4,6H,1,5,7H2,2-3H3
InChI KeyXNMPFDIYAMOYRM-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
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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 Solubility0.79 g/LALOGPS
logP4.15ALOGPS
logP2.81ChemAxon
logS-2.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.33 m³·mol⁻¹ChemAxon
Polarizability16.98 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]+131.89231661259
DarkChem[M-H]-127.48631661259
DeepCCS[M+H]+136.55430932474
DeepCCS[M-H]-133.35530932474
DeepCCS[M-2H]-170.05430932474
DeepCCS[M+Na]+145.59230932474
AllCCS[M+H]+125.932859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-131.432859911
AllCCS[M+HCOO]-133.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 6.55 minutes32390414
Predicted by Siyang on May 30, 202219.8554 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.21 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2365.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid759.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid293.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid526.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid324.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid701.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid835.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)358.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1610.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid566.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1491.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid617.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid507.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate597.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA675.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water51.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-Mentha-1,3,8-trieneCC(=C)C1=CC=C(C)CC11321.1Standard polar33892256
p-Mentha-1,3,8-trieneCC(=C)C1=CC=C(C)CC11045.6Standard non polar33892256
p-Mentha-1,3,8-trieneCC(=C)C1=CC=C(C)CC11052.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
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 IDFDB015991
KNApSAcK IDC00010907
Chemspider ID154138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound176983
PDB IDNot Available
ChEBI ID89242
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.