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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:51:35 UTC
Update Date2022-03-07 02:54:17 UTC
HMDB IDHMDB0034928
Secondary Accession Numbers
  • HMDB34928
Metabolite Identification
Common Name(-)-Sabinene
DescriptionSabinene (CAS: 3387-41-5) belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. Thus, sabinene is considered to be an isoprenoid lipid molecule. Sabinene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. (-)-Sabinene is found in herbs and spices and is a constituent of Laurus nobilis (bay laurel).
Structure
Data?1583786216
Synonyms
ValueSource
(1S,5S)-1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneChEBI
(1S,5S)-SabineneChEBI
(-)-SabineneHMDB
(1S,5S)-4-Methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexaneHMDB
(1S,5S)-Thuj-4(10)-eneHMDB
(-)-4(10)-ThujeneHMDB
(1S,5S)-(-)-SabineneHMDB
(1S,5S)-4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
1-Isopropyl-4-methylenebicyclo[3.1.0]hexaneHMDB
4(10)-ThujeneHMDB
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexaneHMDB
SabeneneHMDB
SabinenHMDB
SabineneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(1S,5S)-4-methylidene-1-(propan-2-yl)bicyclo[3.1.0]hexane
Traditional Name(-)-sabinene
CAS Registry Number10408-16-9
SMILES
CC(C)[C@]12C[C@H]1C(=C)CC2
InChI Identifier
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3/t9-,10-/m0/s1
InChI KeyNDVASEGYNIMXJL-UWVGGRQHSA-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 effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point164.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility2.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.940 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.064 g/LALOGPS
logP3.04ALOGPS
logP2.86ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.65 m³·mol⁻¹ChemAxon
Polarizability17.25 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]+133.62631661259
DarkChem[M-H]-129.45831661259
DeepCCS[M-2H]-167.12430932474
DeepCCS[M+Na]+141.69130932474
AllCCS[M+H]+128.832859911
AllCCS[M+H-H2O]+124.332859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.232859911
AllCCS[M-H]-134.332859911
AllCCS[M+Na-2H]-135.732859911
AllCCS[M+HCOO]-137.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-SabineneCC(C)[C@]12C[C@H]1C(=C)CC21080.4Standard polar33892256
(-)-SabineneCC(C)[C@]12C[C@H]1C(=C)CC2974.3Standard non polar33892256
(-)-SabineneCC(C)[C@]12C[C@H]1C(=C)CC2963.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Sabinene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-43ee0b8daa63f9fb31f92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Sabinene 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 - (-)-Sabinene 10V, Positive-QTOFsplash10-000i-1900000000-3136e5a49973e2d4b9b92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 20V, Positive-QTOFsplash10-000i-5900000000-ae57d4f53c8a796d61832016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 40V, Positive-QTOFsplash10-0a7i-9100000000-638e2949ce61df63a67f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 10V, Negative-QTOFsplash10-000i-0900000000-360eebc69f988d8437b92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 20V, Negative-QTOFsplash10-000i-0900000000-f19e62bab67672d011722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 40V, Negative-QTOFsplash10-014r-5900000000-3caad63de3717d5084eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 10V, Positive-QTOFsplash10-0007-9200000000-9b768262d1cb11f6f1e42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 20V, Positive-QTOFsplash10-0016-9300000000-1b1afd2ab94c87902ffa2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 40V, Positive-QTOFsplash10-0006-9300000000-c6988a878e76669ec23d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 10V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 20V, Negative-QTOFsplash10-000i-0900000000-a013b4ae27f975ab56212021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Sabinene 40V, Negative-QTOFsplash10-000l-8900000000-e2c494c1ae77db4c3c522021-09-24Wishart 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 IDFDB013517
KNApSAcK IDC00011053
Chemspider ID9226873
KEGG Compound IDC20242
BioCyc IDCPD-14012
BiGG IDNot Available
Wikipedia LinkSabinene
METLIN IDNot Available
PubChem Compound11051711
PDB IDSNE
ChEBI ID50028
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1552791
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.