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Showing metabocard for alpha-Terpinene (HMDB0036995)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 22:14:18 UTC
Update Date2022-03-07 02:55:08 UTC
HMDB IDHMDB0036995
Secondary Accession Numbers
  • HMDB36995
Metabolite Identification
Common Namealpha-Terpinene
DescriptionAlpha-Terpinene is one of four isomers of terpinene (the other three being beta terpinene, gamma terpenine, and delta terpinine or terpimolene) that differ in the position of carbon-carbon double bonds. Alpha-Terpinene belongs to the class of organic compounds known as menthane monoterpenes. These are monoterpenes 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. alpha-Terpinene is a naturally occurring monoterpene found in allspice, cardamom, and marjoram. alpha-Terpinene is a constituent of many essential oils with oil from Litsea ceylanica being is a major source (20%) of it. alpha-Terpinene has been found in Citrus, Eucalyptus and Juniperus species, and cannabis plants (PMID:6991645 ). ±-Terpinene is a flavouring agent and is produced industrially by acid-catalyzed rearrangement of ±-pinene. It has perfume and flavoring properties but is mainly used to confer a pleasant odor to industrial fluids.
Structure
Data?1563862962
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036995 (alpha-Terpinene)


  Mrv1652309272007322D          

 10 10  0  0  0  0            999 V2000
   -1.1160    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036995 (alpha-Terpinene)

HMDB0036995
     RDKit          3D
alpha-Terpinene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6720    0.2278   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.1731   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.1496   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.0812   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    0.0804    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.0745    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    1.3240   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.1683   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.0477    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.9764    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.9342   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -0.8070   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    0.5469    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    2.0186   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.8971   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.0148    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.4653   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    2.2064    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.3796    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -1.1407   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.0380    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -1.2048   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.2559    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.0176    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.9482    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.9689    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  1 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 HMDB0036995 (alpha-Terpinene)


  Mrv1652309272007322D          

 10 10  0  0  0  0            999 V2000
   -1.1160    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8305   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160   -0.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -0.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036995

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
YHQGMYUVUMAZJR-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.59253929122949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.1618789813333334

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
47.5528

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terpinene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036995 (alpha-Terpinene)

HMDB0036995
     RDKit          3D
alpha-Terpinene
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.6720    0.2278   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    0.1731   -0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503    1.1496   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.0812   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475    0.0804    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    0.0745    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447    1.3240   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -1.1683   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2433   -1.0477    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815   -0.9764    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    0.9342   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -0.8070   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260    0.5469    0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003    2.0186   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.8971   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    0.0148    1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.4653   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    2.2064    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    1.3796    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -1.1407   -0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.0380    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1565   -1.2048   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.2559    1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -2.0176    0.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -1.9482    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.9689    1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
  1 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 HMDB0036995 (alpha-Terpinene)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0      -2.083   1.623   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.417   0.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.417  -0.687   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.083  -1.457   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.749  -0.687   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.749   0.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.584   1.623   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.584   3.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.918   0.853   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.751  -1.457   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0036995 (alpha-Terpinene)

COMPND    HMDB0036995
HETATM    1  C1  UNL     1       3.672   0.228  -0.457  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.186   0.173  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.450   1.150  -0.648  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.001   1.081  -0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.547   0.080   0.239  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.041   0.074   0.462  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.645   1.324  -0.069  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.558  -1.168  -0.224  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.243  -1.048   0.742  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.682  -0.976   0.519  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.878   0.934  -1.288  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.980  -0.807  -0.710  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.126   0.547   0.505  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.800   2.019  -1.185  1.00  0.00           H  
HETATM   15  H5  UNL     1      -0.623   1.897  -0.764  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.271   0.015   1.542  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.526   1.465  -1.165  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.190   2.206   0.426  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.746   1.380   0.128  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.663  -1.141  -0.205  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.201  -2.038   0.369  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.156  -1.205  -1.270  1.00  0.00           H  
HETATM   23  H13 UNL     1      -0.024  -1.256   1.833  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.114  -2.018   0.227  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.087  -1.948   0.053  1.00  0.00           H  
HETATM   26  H16 UNL     1       2.201  -0.969   1.548  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   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 HMDB0036995 (alpha-Terpinene)

CC(C)C1=CC=C(C)CC1
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INCHI for HMDB0036995 (alpha-Terpinene)

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isopropyl-4-methyl-1,3-cyclohexadieneChEBI
1-Methyl-4-(1-methylethyl)-1,3-cyclohexadieneChEBI
p-Mentha-1,3-dieneChEBI
TerpileneChEBI
a-TerpineneGenerator
Α-terpineneGenerator
1-Isopropyl-4-methyl-cyclohexa-1,3-dieneHMDB
1-Isopropyl-4-methylcyclohexa-1,3-dieneHMDB
1-Methyl-4-(propan-2-yl)cyclohexa-1,3-dieneHMDB
1-Methyl-4-isopropyl-1,3-cyclohexadieneHMDB
1-Methyl-4-isopropylcyclohexadiene-1,3HMDB
alpha -TerpineneHMDB
FEMA 3558HMDB
1,4-p-MenthadieneHMDB
beta-TerpineneHMDB
gamma-TerpineneHMDB
4-Isopropyl-1-methyl-1,3-cyclohexadienePhytoBank
alpha-TerpinenPhytoBank
α-TerpinenPhytoBank
alpha-TerpinenePhytoBank
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name1-methyl-4-(propan-2-yl)cyclohexa-1,3-diene
Traditional Nameterpinene
CAS Registry Number99-86-5
SMILES
CC(C)C1=CC=C(C)CC1
InChI Identifier
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8H,5,7H2,1-3H3
InChI KeyYHQGMYUVUMAZJR-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point173.00 to 175.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5.92 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.25Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.5 g/LALOGPS
logP4.51ALOGPS
logP3.16ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.55 m³·mol⁻¹ChemAxon
Polarizability17.59 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]+131.57731661259
DarkChem[M-H]-128.2131661259
DeepCCS[M+H]+139.3830932474
DeepCCS[M-H]-136.05830932474
DeepCCS[M-2H]-172.95830932474
DeepCCS[M+Na]+148.49630932474
AllCCS[M+H]+127.132859911
AllCCS[M+H-H2O]+122.532859911
AllCCS[M+NH4]+131.532859911
AllCCS[M+Na]+132.732859911
AllCCS[M-H]-133.732859911
AllCCS[M+Na-2H]-135.632859911
AllCCS[M+HCOO]-137.732859911

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, 2022.6.38 minutes32390414
Predicted by Siyang on May 30, 202220.201 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2355.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid756.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid288.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid518.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid326.0 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid761.8 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 Acid797.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)233.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1577.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid578.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1445.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid609.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid487.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate557.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA679.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water30.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-TerpineneCC(C)C1=CC=C(C)CC11160.6Standard polar33892256
alpha-TerpineneCC(C)C1=CC=C(C)CC1980.8Standard non polar33892256
alpha-TerpineneCC(C)C1=CC=C(C)CC11021.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - alpha-Terpinene EI-B (Non-derivatized)splash10-006x-9500000000-e60fb974334faa2cf6252017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Terpinene EI-B (Non-derivatized)splash10-00du-6900000000-41fde84dbd73528ad68f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Terpinene EI-B (Non-derivatized)splash10-006x-9500000000-e60fb974334faa2cf6252018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Terpinene EI-B (Non-derivatized)splash10-00du-6900000000-41fde84dbd73528ad68f2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - alpha-Terpinene GC-EI-Q (Non-derivatized)splash10-006x-9500000000-e78a04a46a017816d9f92020-07-08HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Terpinene GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9300000000-9e298f76f2606ff289fa2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Terpinene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0096-9400000000-322df4fdc907d6ef5f6f2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 10V, Positive-QTOFsplash10-000i-2900000000-52130a4409b06401c2772015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 20V, Positive-QTOFsplash10-000i-9700000000-349bdb9de1ad5c9d79172015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 40V, Positive-QTOFsplash10-1000-9100000000-4f3636bfa36656ebc3502015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 10V, Negative-QTOFsplash10-000i-0900000000-954e07bd601b6ad954252015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 20V, Negative-QTOFsplash10-000i-0900000000-e41a6714348b3249ddac2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 40V, Negative-QTOFsplash10-014u-5900000000-9a9e0414dcb34d9209832015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 10V, Positive-QTOFsplash10-000j-9600000000-17d717eb220781ad4cc12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 20V, Positive-QTOFsplash10-0536-9100000000-3f771329175d59bc664c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 40V, Positive-QTOFsplash10-00mo-9000000000-68b4409b06699bad322f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Terpinene 40V, Negative-QTOFsplash10-00kf-9400000000-20ffbcb6b8f03ba79f672021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB007475
KNApSAcK IDC00003060
Chemspider ID7182
KEGG Compound IDC09898
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTerpinene
METLIN IDNot Available
PubChem Compound7462
PDB IDNot Available
ChEBI ID10334
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1016031
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Parveen M, Hasan MK, Takahashi J, Murata Y, Kitagawa E, Kodama O, Iwahashi H: Response of Saccharomyces cerevisiae to a monoterpene: evaluation of antifungal potential by DNA microarray analysis. J Antimicrob Chemother. 2004 Jul;54(1):46-55. Epub 2004 Jun 16. [PubMed:15201226 ]
  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. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.