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Showing metabocard for (-)-3-Thujene (HMDB0036116)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:10:56 UTC
Update Date2022-03-07 02:54:47 UTC
HMDB IDHMDB0036116
Secondary Accession Numbers
  • HMDB36116
Metabolite Identification
Common Name(-)-3-Thujene
Description(-)-3-Thujene, also known as alpha-thuiene or origanene, belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Based on a literature review a small amount of articles have been published on (-)-3-Thujene.
Structure
Data?1563862823
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036116 ((-)-3-Thujene)


  Mrv1652310121719422D          

 10 11  0  0  1  0            999 V2000
    0.7846   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036116 ((-)-3-Thujene)

HMDB0036116
     RDKit          3D
(-)-3-Thujene
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.3730    1.3867   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    0.1428   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.6372   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.7563   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.8429    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    0.2512   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.1628    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.2793   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.5461    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.4371    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.6025    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.3406   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    2.2158   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.5407   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -2.4133    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -2.3035   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.8195   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.7641    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.5948    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.8549    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.4421   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.5387   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.1459   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -1.4071    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.3709    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.2936    1.3864 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  1  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
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0036116 ((-)-3-Thujene)


  Mrv1652310121719422D          

 10 11  0  0  1  0            999 V2000
    0.7846   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  1  3  1  0  0  0  0
  4  3  2  0  0  0  0
  6  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036116

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C12CC1C(C)=CC2

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

> <INCHI_KEY>
KQAZVFVOEIRWHN-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.360951786414848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
44.7223

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-thujene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036116 ((-)-3-Thujene)

HMDB0036116
     RDKit          3D
(-)-3-Thujene
 26 27  0  0  0  0  0  0  0  0999 V2000
    2.3730    1.3867   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663    0.1428   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.6372   -1.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.7563   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012   -0.8429    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9935    0.2512   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.1628    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9813   -0.2793   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -0.5461    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.4371    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    1.6025    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0865    1.3406   -1.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    2.2158   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.5407   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -2.4133    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -2.3035   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2359    0.8195   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084    1.7641    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2314    0.5948    1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902    1.8549    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.4421   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    0.5387   -1.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5534   -1.1459   -0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -1.4071    2.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733    0.3709    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958   -1.2936    1.3864 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  1  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
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0036116 ((-)-3-Thujene)

HEADER    PROTEIN                                 12-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-OCT-17         0                                  
HETATM    1  C   UNK     0       1.465  -1.246   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.370   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.465   1.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.941   2.711   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1    5    8   10                                             
CONECT    3    1    4                                                       
CONECT    4    3    6   10                                                  
CONECT    5    2   10                                                       
CONECT    6    4                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8                                                            
CONECT   10    2    4    5                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
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3D PDB for HMDB0036116 ((-)-3-Thujene)

COMPND    HMDB0036116
HETATM    1  C1  UNL     1       2.373   1.387  -0.220  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.566   0.143  -0.090  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.226  -0.637  -1.108  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.411  -1.756  -0.461  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.301  -0.843   0.502  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.994   0.251  -0.299  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.722   1.163   0.649  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.981  -0.279  -1.291  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.120  -0.546   1.858  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.083  -0.437   1.126  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.965   1.602   0.700  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.087   1.341  -1.066  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.677   2.216  -0.433  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.452  -0.541  -2.165  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.158  -2.413   0.010  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.193  -2.304  -1.153  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.236   0.820  -0.879  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.508   1.764   0.122  1.00  0.00           H  
HETATM   19  H9  UNL     1      -2.231   0.595   1.453  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.990   1.855   1.136  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.506  -0.442  -2.304  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.714   0.539  -1.468  1.00  0.00           H  
HETATM   23  H13 UNL     1      -2.553  -1.146  -0.949  1.00  0.00           H  
HETATM   24  H14 UNL     1      -0.270  -1.407   2.582  1.00  0.00           H  
HETATM   25  H15 UNL     1      -0.473   0.371   2.362  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.796  -1.294   1.386  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3   10
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6    9   10
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   24   25
CONECT   10   26
END
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SMILES for HMDB0036116 ((-)-3-Thujene)

CC(C)C12CC1C(C)=CC2
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INCHI for HMDB0036116 ((-)-3-Thujene)

InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-5-(1-methylethyl)-bicyclo[3.1.0]hex-2-eneChEBI
5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-eneChEBI
alpha-ThuieneChEBI
alpha-ThujenChEBI
OriganeneChEBI
a-ThuieneGenerator
Α-thuieneGenerator
a-ThujenGenerator
Α-thujenGenerator
(-)-alpha-ThujeneHMDB
(1R,5S)-2-Methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-eneHMDB
(1R,5S)-5-Isopropyl-2-methylbicyclo[3.1.0]hex-2-eneHMDB
(1R,5S)-Thuj-2-eneHMDB
alpha-ThujeneMeSH, HMDB
a-ThujeneGenerator
Α-thujeneGenerator
(+/-)-a-thujeneGenerator
(+/-)-α-thujeneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name2-methyl-5-(propan-2-yl)bicyclo[3.1.0]hex-2-ene
Traditional Nameα-thujene
CAS Registry Number3917-48-4
SMILES
CC(C)C12CC1C(C)=CC2
InChI Identifier
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h4,7,9H,5-6H2,1-3H3
InChI KeyKQAZVFVOEIRWHN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentBicyclic monoterpenoids
Alternative Parents
Substituents
  • Bicyclic monoterpenoid
  • Thujane monoterpenoid
  • Branched unsaturated hydrocarbon
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Hydrocarbon
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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 Point150.00 to 152.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.91 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.022 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP4.07ALOGPS
logP2.8ChemAxon
logS-2.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.36 ųChemAxon
Number of Rings2ChemAxon
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]+131.80531661259
DarkChem[M-H]-125.77531661259
DeepCCS[M-2H]-171.63130932474
DeepCCS[M+Na]+146.74430932474
AllCCS[M+H]+127.632859911
AllCCS[M+H-H2O]+123.132859911
AllCCS[M+NH4]+131.832859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-133.932859911
AllCCS[M+Na-2H]-135.332859911
AllCCS[M+HCOO]-137.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-3-ThujeneCC(C)C12CC1C(C)=CC21053.4Standard polar33892256
(-)-3-ThujeneCC(C)C12CC1C(C)=CC2942.9Standard non polar33892256
(-)-3-ThujeneCC(C)C12CC1C(C)=CC2935.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-3-Thujene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-f6696ae21eb8259685e82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-3-Thujene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-3-Thujene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-6db7463ab930e173a5fb2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 10V, Positive-QTOFsplash10-000i-1900000000-e173719ed4c85f788fe72015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 20V, Positive-QTOFsplash10-000i-5900000000-350505d1c320ef7158162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 40V, Positive-QTOFsplash10-0pe9-9100000000-cf24b60e46aa0956706e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 10V, Negative-QTOFsplash10-000i-0900000000-b9baf692878a51dd015b2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 20V, Negative-QTOFsplash10-000i-0900000000-3ce9abf1e237066f26522015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 40V, Negative-QTOFsplash10-00kr-5900000000-6d7bb48e804a65f8fa432015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 40V, Negative-QTOFsplash10-000l-9800000000-68cde2f9eedb4de0d0d12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 10V, Positive-QTOFsplash10-000f-9200000000-4730e1cc8432211be7102021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 20V, Positive-QTOFsplash10-0016-9300000000-993ebab2ed43e04e245d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-3-Thujene 40V, Positive-QTOFsplash10-0006-9200000000-425d5ed9f546e1c105022021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001413
KNApSAcK IDC00000184
Chemspider ID16878
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThujene
METLIN IDNot Available
PubChem Compound17868
PDB IDNot Available
ChEBI ID50031
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1053601
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.