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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:34:41 UTC
Update Date2021-10-13 06:05:30 UTC
HMDB IDHMDB0030088
Secondary Accession Numbers
  • HMDB30088
Metabolite Identification
Common Namecis-Ocimene
Descriptioncis-Ocimene is found in allspice. Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer. alpha-Ocimene is 3,7-dimethyl-1,3,7-octatriene. beta-Ocimene is 3,7-dimethyl-1,3,6-octatriene. beta-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. The ocimenes are often found naturally as mixtures of the various forms. The mixture (as well as the pure compounds) is an oil with a pleasant odor. It is used in perfumery. (Wikipedia
Structure
Data?1563861935
Synonyms
ValueSource
beta-cis-OcimeneChEBI
cis-3,7-Dimethyl-1,3,6-octatrieneChEBI
b-cis-OcimeneGenerator
Β-cis-ocimeneGenerator
cis-β-ocimeneMetaCyc, HMDB
(3Z)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(Z)-3,7-Dimethyl-1,3,6-octatrieneHMDB
(Z)-3,7-Dimethylocta-1,3,6,-trieneHMDB
(Z)-beta-OcimeneHMDB
3,7-Dimethyl-(3Z)-1,3,6-octatrieneHMDB
3,7-Dimethyl-(Z)-1,3,6-octatrieneHMDB
beta -(Z)-OcimeneHMDB
beta -cis-OcimeneHMDB
cis-beta -OcimeneHMDB
cis-beta-OcimeneHMDB
Z-beta -OcimeneHMDB
Z-OcimeneHMDB
(Z)-b-OcimeneGenerator
(Z)-Β-ocimeneGenerator
cis-b-OcimeneGenerator
cis-Β-ocimeneGenerator
Chemical FormulaC10H16
Average Molecular Weight136.234
Monoisotopic Molecular Weight136.125200512
IUPAC Name(3Z)-3,7-dimethylocta-1,3,6-triene
Traditional Name(Z)-β-ocimene
CAS Registry Number3338-55-4
SMILES
CC(C)=CC\C=C(\C)C=C
InChI Identifier
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8-
InChI KeyIHPKGUQCSIINRJ-NTMALXAHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Acyclic olefin
  • Hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2.01 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.700 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP10(4.3) g/LALOGPS
logP10(3.48) g/LChemAxon
logS10(-2.9) g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.45 m³·mol⁻¹ChemAxon
Polarizability17.18 ųChemAxon
Number of Rings0ChemAxon
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]+135.65631661259
DarkChem[M-H]-131.39131661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-OcimeneCC(C)=CC\C=C(\C)C=C1272.5Standard polar33892256
cis-OcimeneCC(C)=CC\C=C(\C)C=C1018.9Standard non polar33892256
cis-OcimeneCC(C)=CC\C=C(\C)C=C1029.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - cis-Ocimene GC-EI-Q (Non-derivatized)splash10-0006-9100000000-6152f1cd6b53440c99832020-07-08HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Ocimene GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9200000000-ee73cf7342b73141f4b22016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-Ocimene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-787f7f8b1008349f28892015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 10V, Positive-QTOFsplash10-000i-4900000000-2eaaf884de00c6502b642016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 20V, Positive-QTOFsplash10-0f80-9400000000-4cc164b437465a5878ea2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 40V, Positive-QTOFsplash10-0udi-9000000000-7a6775225dd2fcad42fc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 10V, Negative-QTOFsplash10-000i-0900000000-0149d94bf066009726a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 20V, Negative-QTOFsplash10-000i-1900000000-6c29dab24724f8b32ece2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 40V, Negative-QTOFsplash10-0gb9-9600000000-6b5f470455096efc86c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 10V, Negative-QTOFsplash10-000i-1900000000-83e72aa15e384587ebd82021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 20V, Negative-QTOFsplash10-000i-1900000000-63f5dc5fee3a530dc16f2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 40V, Negative-QTOFsplash10-014i-9000000000-cc6cf03fdb8fe15d9ed02021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 10V, Positive-QTOFsplash10-001i-9000000000-3629c08e44aaa74c273c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 20V, Positive-QTOFsplash10-0a6r-9000000000-6dbcb07de1e825e783ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-Ocimene 40V, Positive-QTOFsplash10-0fvi-9000000000-a9f21d2f141933dc84a12021-09-25Wishart LabView Spectrum
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 IDFDB001462
KNApSAcK IDC00000843
Chemspider ID4478390
KEGG Compound IDNot Available
BioCyc IDCPD-4903
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320250
PDB IDNot Available
ChEBI ID87574
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1010541
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. (). Afendi FM, Okada T, Yamazaki M, Hirai-Morita A, Nakamura Y, Nakamura K, Ikeda S, Takahashi H, Altaf-Ul-Amin M, Darusman LK, Saito K, Kanaya S. (2012) KNApSAcK family databases: integrated metabolite-plant species databases for multifaceted plant research. Plant Cell Physiol. 2012 Feb;53(2):e1.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.