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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:06:59 UTC
Update Date2023-02-21 17:25:01 UTC
HMDB IDHMDB0036048
Secondary Accession Numbers
  • HMDB36048
Metabolite Identification
Common NameArtemisia alcohol acetate
DescriptionArtemisia alcohol acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on Artemisia alcohol acetate.
Structure
Data?1677000301
Synonyms
ValueSource
Artemisia alcohol acetic acidGenerator
Acetic ester OF L-beta-artemisia alcoholHMDB
Artemisia acetateHMDB
Artemisia alcohol, acetateHMDB
Artemisyl acetateHMDB
3,3,6-Trimethylhepta-1,5-dien-4-yl acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name3,3,6-trimethylhepta-1,5-dien-4-yl acetate
Traditional Name3,3,6-trimethylhepta-1,5-dien-4-yl acetate
CAS Registry Number3465-88-1
SMILES
CC(C)=CC(OC(C)=O)C(C)(C)C=C
InChI Identifier
InChI=1S/C12H20O2/c1-7-12(5,6)11(8-9(2)3)14-10(4)13/h7-8,11H,1H2,2-6H3
InChI KeyNGIKFWJEQGLTBM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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 Point241.00 to 242.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility9.47 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.571 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.084 g/LALOGPS
logP3.85ALOGPS
logP3.11ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity58.99 m³·mol⁻¹ChemAxon
Polarizability22.82 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.72531661259
DarkChem[M-H]-145.20431661259
DeepCCS[M+H]+146.6530932474
DeepCCS[M-H]-144.29230932474
DeepCCS[M-2H]-179.01530932474
DeepCCS[M+Na]+153.61530932474
AllCCS[M+H]+145.632859911
AllCCS[M+H-H2O]+141.932859911
AllCCS[M+NH4]+149.032859911
AllCCS[M+Na]+150.032859911
AllCCS[M-H]-146.532859911
AllCCS[M+Na-2H]-147.832859911
AllCCS[M+HCOO]-149.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Artemisia alcohol acetateCC(C)=CC(OC(C)=O)C(C)(C)C=C1472.4Standard polar33892256
Artemisia alcohol acetateCC(C)=CC(OC(C)=O)C(C)(C)C=C1200.8Standard non polar33892256
Artemisia alcohol acetateCC(C)=CC(OC(C)=O)C(C)(C)C=C1211.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Artemisia alcohol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9200000000-88f9716a4b20dd8c669a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Artemisia alcohol acetate 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 - Artemisia alcohol acetate 10V, Positive-QTOFsplash10-0002-1900000000-fa6cf111710b6d94ab9a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Positive-QTOFsplash10-052u-3900000000-53e31d5962b365dce67f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Positive-QTOFsplash10-014i-9300000000-26b764bf3b5fba1941f72016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 10V, Negative-QTOFsplash10-0f6t-1900000000-55e1e0b5060208747c062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Negative-QTOFsplash10-0zfs-3900000000-3c2167ac75f1680db9ea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Negative-QTOFsplash10-0a6r-9600000000-eb68384be0797e1833912016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 10V, Positive-QTOFsplash10-02ta-9600000000-6cf1f17553a0416f816c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Positive-QTOFsplash10-014i-9000000000-6abefedd66405caacb342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Positive-QTOFsplash10-014i-9000000000-da8f049ea5a84e0951072021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 10V, Negative-QTOFsplash10-0a4i-9100000000-55574c665fe027ad55d82021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 20V, Negative-QTOFsplash10-0a4i-9100000000-b7a2d229eead1b923efe2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Artemisia alcohol acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-0fe26019dec0f2b94f242021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX 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 IDFDB014870
KNApSAcK IDC00054419
Chemspider ID457167
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound524254
PDB IDNot Available
ChEBI ID172059
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1053751
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.. .