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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:36 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036201
Secondary Accession Numbers
  • HMDB36201
Metabolite Identification
Common Name(E)-10,11-Dihydro-alpha-atlantone
Description(E)-10,11-Dihydro-alpha-atlantone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (E)-10,11-Dihydro-alpha-atlantone.
Structure
Data?1563862836
Synonyms
ValueSource
(e)-10,11-Dihydro-a-atlantoneGenerator
(e)-10,11-Dihydro-α-atlantoneGenerator
(Z)-6-Methyl-2-(4-methyl-3-cyclohexen-1-yl)-2-hepten-4-oneHMDB
10,11-DihydroatlantoneHMDB
(Z)-10,11-Dihydro-a-atlantoneGenerator
(Z)-10,11-Dihydro-α-atlantoneGenerator
Chemical FormulaC15H22O
Average Molecular Weight218.3346
Monoisotopic Molecular Weight218.167065326
IUPAC Name(5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one
Traditional Name(5Z)-2-methyl-6-(4-methylcyclohex-3-en-1-yl)hepta-2,5-dien-4-one
CAS Registry Number57130-00-4
SMILES
CC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC1
InChI Identifier
InChI=1S/C15H22O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5,9-10,14H,6-8H2,1-4H3/b13-10-
InChI KeyOJEFBZMKKJTKKK-RAXLEYEMSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesquiterpenoids
Direct ParentSesquiterpenoids
Alternative Parents
Substituents
  • Bisabolane sesquiterpenoid
  • Sesquiterpenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
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 Solubility0.065 g/LALOGPS
logP4.85ALOGPS
logP4.36ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity71.95 m³·mol⁻¹ChemAxon
Polarizability26.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+155.13830932474
DeepCCS[M-H]-152.7830932474
DeepCCS[M-2H]-185.73330932474
DeepCCS[M+Na]+161.23130932474
AllCCS[M+H]+152.232859911
AllCCS[M+H-H2O]+148.332859911
AllCCS[M+NH4]+155.832859911
AllCCS[M+Na]+156.932859911
AllCCS[M-H]-158.432859911
AllCCS[M+Na-2H]-159.132859911
AllCCS[M+HCOO]-159.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-10,11-Dihydro-alpha-atlantoneCC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC12241.0Standard polar33892256
(E)-10,11-Dihydro-alpha-atlantoneCC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC11726.6Standard non polar33892256
(E)-10,11-Dihydro-alpha-atlantoneCC(C)=CC(=O)\C=C(\C)C1CCC(C)=CC11757.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0w9r-9830000000-fe6414525ee93b163adb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 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 - (E)-10,11-Dihydro-alpha-atlantone 10V, Positive-QTOFsplash10-014i-1590000000-a6cc71fc7d225c4da70e2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Positive-QTOFsplash10-014r-7930000000-54d732593eb5e6e31b0f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Positive-QTOFsplash10-1003-9300000000-d8cd61fa0c16089a1f2f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Negative-QTOFsplash10-014i-1190000000-41657bae0ecb900f45252016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Negative-QTOFsplash10-0670-8970000000-5bed64d696b9489b5fb72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Negative-QTOFsplash10-0a4i-9800000000-041e4c289f47823b31dc2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Negative-QTOFsplash10-014i-0090000000-868e2fb00a2cfbf6c5292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Negative-QTOFsplash10-0159-3940000000-efdac133ce933262b98f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Negative-QTOFsplash10-014i-8900000000-21d8989a2b339046e0882021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 10V, Positive-QTOFsplash10-00n0-6920000000-3fe8c1e5f533cf1dec662021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 20V, Positive-QTOFsplash10-00o4-9500000000-4591d2461ae5d5b57d122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-10,11-Dihydro-alpha-atlantone 40V, Positive-QTOFsplash10-0006-9200000000-a3dd2fe41846e1c0b60d2021-09-23Wishart 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 IDFDB015058
KNApSAcK IDC00011643
Chemspider ID20138031
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12299866
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. 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.