Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:16:02 UTC
Update Date2022-03-07 02:57:04 UTC
HMDB IDHMDB0041574
Secondary Accession Numbers
  • HMDB41574
Metabolite Identification
Common NameArtemisiatriene
DescriptionArtemisiatriene belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. Based on a literature review very few articles have been published on Artemisiatriene.
Structure
Data?1563863678
Synonyms
ValueSource
(3E)-2,5,5-Trimethyl-1,3,6-heptatrieneHMDB
Artemesia trieneHMDB
Artemisia trieneHMDB
Chemical FormulaC10H16
Average Molecular Weight136.238
Monoisotopic Molecular Weight136.125200515
IUPAC Name(3E)-2,5,5-trimethylhepta-1,3,6-triene
Traditional Name(3E)-2,5,5-trimethylhepta-1,3,6-triene
CAS Registry Number18383-70-5
SMILES
CC(=C)\C=C\C(C)(C)C=C
InChI Identifier
InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+
InChI KeyBYLJEQIUXOYKOB-BQYQJAHWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Alkatriene
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP4.22ALOGPS
logP3.44ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.52 m³·mol⁻¹ChemAxon
Polarizability17.54 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]+133.28231661259
DarkChem[M-H]-131.69731661259
DeepCCS[M+H]+135.6930932474
DeepCCS[M-H]-132.60630932474
DeepCCS[M-2H]-169.43130932474
DeepCCS[M+Na]+144.96930932474
AllCCS[M+H]+129.332859911
AllCCS[M+H-H2O]+125.132859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-127.832859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-132.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArtemisiatrieneCC(=C)\C=C\C(C)(C)C=C1098.1Standard polar33892256
ArtemisiatrieneCC(=C)\C=C\C(C)(C)C=C933.9Standard non polar33892256
ArtemisiatrieneCC(=C)\C=C\C(C)(C)C=C913.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Artemisiatriene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05xr-9400000000-d7eb42c0dbf55eccc0e62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artemisiatriene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artemisiatriene 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 - Artemisiatriene 10V, Positive-QTOFsplash10-000i-2900000000-f860a138fa42ac1ed41e2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Positive-QTOFsplash10-00li-9600000000-bda8d2186463fb07d9ae2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Positive-QTOFsplash10-0api-9100000000-aaab8058d206471393d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 10V, Negative-QTOFsplash10-000i-0900000000-d4b07a1d8c06995cee592017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Negative-QTOFsplash10-000i-0900000000-070183c64bdac2f83a1d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Negative-QTOFsplash10-014i-6900000000-bc5dfb26cf0edcf0e4d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 10V, Positive-QTOFsplash10-066r-9200000000-6bdb74d95a4cb4b0978b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Positive-QTOFsplash10-014i-9000000000-c65e3cbb6850d7f1450d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Positive-QTOFsplash10-00kf-9000000000-7cf493908d4852e6814f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 10V, Negative-QTOFsplash10-052r-0900000000-7237917e17b5a87116c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 20V, Negative-QTOFsplash10-000i-0900000000-17df618cd5770f6f5e6b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisiatriene 40V, Negative-QTOFsplash10-014i-9400000000-9428c5c0297c305fa8dd2021-09-25Wishart 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 IDFDB021565
KNApSAcK IDC00036768
Chemspider ID4478481
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5320377
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .