Hmdb loader

Showing metabocard for alpha-Carene (HMDB0035619)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 20:37:47 UTC
Update Date2022-03-07 02:54:34 UTC
HMDB IDHMDB0035619
Secondary Accession Numbers
  • HMDB35619
Metabolite Identification
Common Namealpha-Carene
Descriptionalpha-Carene is found in allspice. alpha-Carene is a flavouring ingredient.Carene, or delta-3-carene, is a bicyclic monoterpene which occurs naturally as a constituent of turpentine, with a content as high as 42% depending on the source. Carene has a sweet and pungent odor. It is not soluble in water, but miscible with fats and oils
Structure
Data?1563862746
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035619 (alpha-Carene)


  Mrv1652310121721462D          

 10 11  0  0  0  0            999 V2000
   -1.2276    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  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 HMDB0035619 (alpha-Carene)

HMDB0035619
     RDKit          3D
alpha-Carene
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.3817   -0.3199    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.0460    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.3255    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.7137   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.7969    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.6080    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.9517   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.1841    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.4807    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.4534   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    0.4602   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.4831    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -1.2475   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    2.0615    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    1.7310   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    2.7731    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    1.2406    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.2497    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.9867    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.8329   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1790    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.2181    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -1.5181    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.5315   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.4021   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.1399   -1.9307 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
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  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
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for HMDB0035619 (alpha-Carene)


  Mrv1652310121721462D          

 10 11  0  0  0  0            999 V2000
   -1.2276    1.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9421    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2276    0.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035619

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CCC2C(C1)C2(C)C

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

> <INCHI_KEY>
BQOFWKZOCNGFEC-UHFFFAOYSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.234

> <EXACT_MASS>
136.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.307795702829075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,7,7-trimethylbicyclo[4.1.0]hept-3-ene

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
2.801661446333333

> <ALOGPS_LOGS>
-2.96

> <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>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monoterpenes

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0035619 (alpha-Carene)

HMDB0035619
     RDKit          3D
alpha-Carene
 26 27  0  0  0  0  0  0  0  0999 V2000
   -3.3817   -0.3199    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9483    0.0460    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5903    1.3255    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586    1.7137   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    0.7969    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.6080    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.9517   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081   -0.1841    0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -0.4807    0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459   -0.4534   -1.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0614    0.4602   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362   -0.4831    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333   -1.2475   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    2.0615    0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018    1.7310   -1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825    2.7731    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530    1.2406    1.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777   -1.2497    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -1.9867    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -0.8329   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1790    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -0.2181    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -1.5181    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -1.5315   -1.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.4021   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    0.1399   -1.9307 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
  8  9  1  0
  8 10  1  0
  7  2  1  0
  8  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
  5 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

PDB for HMDB0035619 (alpha-Carene)

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      -2.292   3.415   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.625   2.645   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.625   1.105   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.292   0.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.958   1.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.958   2.645   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.376   0.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.959   1.875   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.181   2.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.181   0.937   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5                                                            
CONECT    8    2    3    9   10                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END
Download

3D PDB for HMDB0035619 (alpha-Carene)

COMPND    HMDB0035619
HETATM    1  C1  UNL     1      -3.382  -0.320   0.202  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.948   0.046   0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.590   1.326   0.078  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.159   1.714  -0.081  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.678   0.797   0.748  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.282  -0.608   0.779  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.861  -0.952  -0.164  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.608  -0.184   0.184  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.869  -0.481   0.987  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.746  -0.453  -1.276  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.061   0.460  -0.173  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.636  -0.483   1.274  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.633  -1.248  -0.373  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.383   2.062   0.229  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.102   1.731  -1.153  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.083   2.773   0.268  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.953   1.241   1.751  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.378  -1.250   1.676  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.195  -1.987   0.000  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.537  -0.833  -1.231  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.906   0.179   1.892  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.726  -0.218   0.359  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.847  -1.518   1.337  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.453  -1.531  -1.441  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.806  -0.402  -1.639  1.00  0.00           H  
HETATM   26  H16 UNL     1       1.113   0.140  -1.931  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    7
CONECT    3    4   14
CONECT    4    5   15   16
CONECT    5    6    8   17
CONECT    6    7    8   18
CONECT    7   19   20
CONECT    8    9   10
CONECT    9   21   22   23
CONECT   10   24   25   26
END
Download

SMILES for HMDB0035619 (alpha-Carene)

CC1=CCC2C(C1)C2(C)C
Download

INCHI for HMDB0035619 (alpha-Carene)

InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
3-CareneChEBI
CareneChEBI
Delta-Car-3-eneChEBI
Delta(3)-CareneChEBI
Δ-car-3-eneGenerator
Δ(3)-careneGenerator
a-CareneGenerator
Α-careneGenerator
(+-)-3-CareneHMDB
(+-)-delta3-CareneHMDB
3,7,7-Trimethyl-bicyclo[4.1.0]hept-3-eneHMDB
3,7,7-trimethylbicyclo[4.1.0]-3-HepteneHMDB
3,7,7-trimethylbicyclo[4.1.0]Hept-3-eneHMDB
3-delta-CareneHMDB
Car-3-eneHMDB
Delta3-CareneHMDB, MeSH
3-Carene, (R)-isomerMeSH
(+)-3-CareneMeSH
3-Carene, (S)-(cis)-isomerMeSH
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
Traditional Namemonoterpenes
CAS Registry Number13466-78-9
SMILES
CC1=CCC2C(C1)C2(C)C
InChI Identifier
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
InChI KeyBQOFWKZOCNGFEC-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
  • Carane monoterpenoid
  • Bicyclic 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 effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point169.00 to 174.00 °C. @ 705.00 mm HgThe Good Scents Company Information System
Water Solubility4.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.38Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.15 g/LALOGPS
logP3.64ALOGPS
logP2.8ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability17.31 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]+132.01831661259
DarkChem[M-H]-126.11531661259
DeepCCS[M+H]+133.25830932474
DeepCCS[M-H]-130.37930932474
DeepCCS[M-2H]-166.98430932474
DeepCCS[M+Na]+142.47230932474
AllCCS[M+H]+126.732859911
AllCCS[M+H-H2O]+122.132859911
AllCCS[M+NH4]+130.932859911
AllCCS[M+Na]+132.232859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-135.932859911

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, 2022.4.61 minutes32390414
Predicted by Siyang on May 30, 202216.2675 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2129.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid615.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid217.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid358.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid306.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid567.8 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 Acid731.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)138.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1218.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid433.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1250.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid441.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid413.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate479.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA572.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
alpha-CareneCC1=CCC2C(C1)C2(C)C1104.5Standard polar33892256
alpha-CareneCC1=CCC2C(C1)C2(C)C986.2Standard non polar33892256
alpha-CareneCC1=CCC2C(C1)C2(C)C992.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - alpha-Carene GC-EI-Q (Non-derivatized)splash10-0006-9100000000-3cb153cbc6bdcec147692020-07-08HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Carene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0007-9300000000-a505a9a11252962b37df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - alpha-Carene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9200000000-6f53c0dfbf019c75e0e42015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 10V, Positive-QTOFsplash10-000i-1900000000-93884a7af1a76cc32a082015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 20V, Positive-QTOFsplash10-000i-7900000000-d4448a7be536a565c4ff2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 40V, Positive-QTOFsplash10-0uxu-9000000000-d506fdf04d0ebddf738b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 10V, Negative-QTOFsplash10-000i-0900000000-8300012f152492652acb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 20V, Negative-QTOFsplash10-000i-1900000000-0dd9abe352dcea4132472015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 40V, Negative-QTOFsplash10-00kr-5900000000-71cf88dcf91777c6bdfc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 10V, Positive-QTOFsplash10-001j-9100000000-5b935d0acf76a97f76472021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 20V, Positive-QTOFsplash10-000y-9000000000-13543cbeb4a02cf4c7e62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 40V, Positive-QTOFsplash10-0f7c-9000000000-269ecd399ee71893e7432021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - alpha-Carene 40V, Negative-QTOFsplash10-001r-0900000000-fe6e7a79de7a2082a2e32021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative colitis		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Crohn's disease 		details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  3. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB014324
KNApSAcK IDC00000839
Chemspider ID24263
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound26049
PDB IDNot Available
ChEBI ID35661
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1014471
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.