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Showing metabocard for beta-Terpinene (HMDB0036997)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:14:24 UTC
Update Date2022-03-07 02:55:09 UTC
HMDB IDHMDB0036997
Secondary Accession Numbers
  • HMDB36997
Metabolite Identification
Common Namebeta-Terpinene
Descriptionbeta-Terpinene is found in cumin. beta-Terpinene is a constituent of Juniper and Myrica gale (bog myrtle) oils.The terpinenes are three isomeric hydrocarbons that are classified as terpenes. They each have the same molecular formula and carbon framework, but they differ in the position of carbon-carbon double bonds. alpha-Terpinene has been isolated from cardamom and marjoram oils, and from other natural sources. beta-Terpinene has no known natural source, but has been prepared synthetically from sabinene. gamma-Terpinene is natural and has been isolated from a variety of plant sources. (Wikipedia ).
Structure
Data?1563862962
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036997 (beta-Terpinene)


  Mrv0541 02241216322D          

 10 10  0  0  0  0            999 V2000
    3.4768   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036997 (beta-Terpinene)

HMDB0036997
     RDKit          3D
beta-Terpinene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6838   -0.1193   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.1868   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3872   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    0.4177   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    0.1850   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.2574   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.0979   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    1.3044    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -0.1463    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.8368    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.5348    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    0.3476   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.4025   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -0.2904   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.6635   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.5085   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -1.2958    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -1.0447   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -1.8524   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6438    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.8800    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.1993   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.8246    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    0.7626    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.8821    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.8474    1.6700 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  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 HMDB0036997 (beta-Terpinene)


  Mrv0541 02241216322D          

 10 10  0  0  0  0            999 V2000
    3.4768   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -4.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -2.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768   -5.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036997

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3

> <INCHI_KEY>
SCWPFSIZUZUCCE-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.489857425133778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylidene-1-(propan-2-yl)cyclohex-1-ene

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.2198126516666665

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
46.48029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-terpinene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036997 (beta-Terpinene)

HMDB0036997
     RDKit          3D
beta-Terpinene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6838   -0.1193   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -0.1868   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    0.3872   -1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625    0.4177   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    0.1850   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    0.2574   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -1.0979   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    1.3044    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2437   -0.1463    0.9252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.8368    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -0.5348    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    0.3476   -0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.4025   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954   -0.2904   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    0.6635   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.5085   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4876   -1.2958    1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -1.0447   -0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9541   -1.8524   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    1.6438    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    0.8800    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.1993   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3868   -0.8246    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162    0.7626    1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.8821    0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951   -0.8474    1.6700 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10  2  1  0
  1 11  1  0
  1 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
  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
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PDB for HMDB0036997 (beta-Terpinene)

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  C   UNK     0       6.490  -6.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.156  -7.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.156  -8.800   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.490  -9.570   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.824  -8.800   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.824  -7.260   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.490  -4.950   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.490 -11.110   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.824 -11.880   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.156 -11.880   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0036997 (beta-Terpinene)

COMPND    HMDB0036997
HETATM    1  C1  UNL     1       3.684  -0.119  -0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.370  -0.187  -0.357  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.723   0.387  -1.554  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.263   0.418  -1.438  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.447   0.185  -0.344  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.920   0.257  -0.401  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.551  -1.098  -0.058  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.492   1.304   0.539  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.244  -0.146   0.925  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.565  -0.837   0.686  1.00  0.00           C  
HETATM   11  H1  UNL     1       4.186  -0.535   0.658  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.335   0.348  -0.951  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.169   1.403  -1.721  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.995  -0.290  -2.412  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.278   0.663  -2.379  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.300   0.508  -1.412  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.488  -1.296   1.035  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.602  -1.045  -0.404  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.954  -1.852  -0.630  1.00  0.00           H  
HETATM   20  H10 UNL     1      -1.782   1.644   1.295  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.376   0.880   1.069  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.861   2.199  -0.027  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.387  -0.825   1.537  1.00  0.00           H  
HETATM   24  H14 UNL     1       0.416   0.763   1.555  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.393  -1.882   0.404  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.095  -0.847   1.670  1.00  0.00           H  
CONECT    1    2    2   11   12
CONECT    2    3   10
CONECT    3    4   13   14
CONECT    4    5    5   15
CONECT    5    6    9
CONECT    6    7    8   16
CONECT    7   17   18   19
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   25   26
END
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SMILES for HMDB0036997 (beta-Terpinene)

CC(C)C1=CCC(=C)CC1
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INCHI for HMDB0036997 (beta-Terpinene)

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Menthadiene-1(7),3ChEBI
p-Mentha-1(7),3-dieneChEBI
b-TerpineneGenerator
Β-terpineneGenerator
1-Isopropyl-4-methylene-1-cyclohexeneHMDB
1-Isopropyl-4-methylenecyclohexeneHMDB
4-Methylene-1-(1-methylethyl)-cyclohexeneHMDB
4-Methylene-1-(1-methylethyl)cyclohexeneHMDB
beta -TerpineneHMDB
gamma-TerpineneMeSH, HMDB
1,4-P-MenthadieneMeSH, HMDB
alpha-TerpineneMeSH, HMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name4-methylidene-1-(propan-2-yl)cyclohex-1-ene
Traditional Nameβ-terpinene
CAS Registry Number99-84-3
SMILES
CC(C)C1=CCC(=C)CC1
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h6,8H,3-5,7H2,1-2H3
InChI KeySCWPFSIZUZUCCE-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
  • Cycloalkene
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological role
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 Solubility0.31 g/LALOGPS
logP4.3ALOGPS
logP3.22ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.48 m³·mol⁻¹ChemAxon
Polarizability17.49 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]+130.34131661259
DarkChem[M-H]-127.77831661259
DeepCCS[M+H]+135.93530932474
DeepCCS[M-H]-132.49230932474
DeepCCS[M-2H]-169.62730932474
DeepCCS[M+Na]+145.11830932474
AllCCS[M+H]+128.132859911
AllCCS[M+H-H2O]+123.432859911
AllCCS[M+NH4]+132.432859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-133.632859911
AllCCS[M+Na-2H]-135.432859911
AllCCS[M+HCOO]-137.532859911

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. Predicted by Afia on May 17, 2022.6.18 minutes32390414
Predicted by Siyang on May 30, 202219.788 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.1 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2294.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid749.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid283.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid507.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid354.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid757.6 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 Acid851.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)405.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1587.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid568.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1615.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid595.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid487.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate590.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA686.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water21.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
beta-TerpineneCC(C)C1=CCC(=C)CC11204.7Standard polar33892256
beta-TerpineneCC(C)C1=CCC(=C)CC11012.1Standard non polar33892256
beta-TerpineneCC(C)C1=CCC(=C)CC11006.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpinene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-1a6921cd49969393fe8a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - beta-Terpinene 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 - beta-Terpinene 10V, Positive-QTOFsplash10-000i-2900000000-764f7705ad7993c300662016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 20V, Positive-QTOFsplash10-000i-9700000000-fef8becddc93346867bb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 40V, Positive-QTOFsplash10-1000-9100000000-87b5bedf0cb28567708f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 10V, Negative-QTOFsplash10-000i-0900000000-2950ad058f77d7bc9f762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 20V, Negative-QTOFsplash10-000i-0900000000-2146d0245e5c9841d77b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 40V, Negative-QTOFsplash10-014r-6900000000-bb142dbbfc26ba48f2352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 10V, Positive-QTOFsplash10-001d-9400000000-58ff22fbc759f71825cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 20V, Positive-QTOFsplash10-000x-9000000000-506401be6263ef5043f02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 40V, Positive-QTOFsplash10-00ou-9000000000-e392c89a2361158e11ca2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - beta-Terpinene 40V, Negative-QTOFsplash10-00kf-9600000000-3a35a9671a10c0307f462021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB015971
KNApSAcK IDC00010874
Chemspider ID60205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerpinene
METLIN IDNot Available
PubChem Compound66841
PDB IDNot Available
ChEBI ID59159
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.