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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:33:32 UTC
Update Date2022-03-07 02:54:55 UTC
HMDB IDHMDB0036421
Secondary Accession Numbers
  • HMDB36421
Metabolite Identification
Common Name(-)-Valeranone
Description(-)-Valeranone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on (-)-Valeranone.
Structure
Data?1563862873
Synonyms
ValueSource
(-)-JatamansoneHMDB
ValeranoneHMDB
Chemical FormulaC15H26O
Average Molecular Weight222.3663
Monoisotopic Molecular Weight222.198365454
IUPAC Name4a,8a-dimethyl-7-(propan-2-yl)-decahydronaphthalen-1-one
Traditional Name7-isopropyl-4a,8a-dimethyl-hexahydro-2H-naphthalen-1-one
CAS Registry Number5090-54-0
SMILES
CC(C)C1CCC2(C)CCCC(=O)C2(C)C1
InChI Identifier
InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3
InChI KeyHDVXJTYHXDVWQO-UHFFFAOYSA-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
  • Valerane sequiterpene
  • Sesquiterpenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point287.00 to 288.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility3.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.640The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0025 g/LALOGPS
logP4.66ALOGPS
logP4.62ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.44 m³·mol⁻¹ChemAxon
Polarizability27.37 ųChemAxon
Number of Rings2ChemAxon
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]+153.35931661259
DarkChem[M-H]-150.66631661259
DeepCCS[M+H]+159.66730932474
DeepCCS[M-H]-157.30930932474
DeepCCS[M-2H]-191.24930932474
DeepCCS[M+Na]+167.07530932474
AllCCS[M+H]+153.732859911
AllCCS[M+H-H2O]+150.032859911
AllCCS[M+NH4]+157.232859911
AllCCS[M+Na]+158.232859911
AllCCS[M-H]-162.332859911
AllCCS[M+Na-2H]-163.032859911
AllCCS[M+HCOO]-163.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(-)-ValeranoneCC(C)C1CCC2(C)CCCC(=O)C2(C)C12145.7Standard polar33892256
(-)-ValeranoneCC(C)C1CCC2(C)CCCC(=O)C2(C)C11662.0Standard non polar33892256
(-)-ValeranoneCC(C)C1CCC2(C)CCCC(=O)C2(C)C11696.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(-)-Valeranone,1TMS,isomer #1CC(C)C1CCC2(C)CCC=C(O[Si](C)(C)C)C2(C)C11778.6Semi standard non polar33892256
(-)-Valeranone,1TMS,isomer #1CC(C)C1CCC2(C)CCC=C(O[Si](C)(C)C)C2(C)C11698.1Standard non polar33892256
(-)-Valeranone,1TBDMS,isomer #1CC(C)C1CCC2(C)CCC=C(O[Si](C)(C)C(C)(C)C)C2(C)C12032.8Semi standard non polar33892256
(-)-Valeranone,1TBDMS,isomer #1CC(C)C1CCC2(C)CCC=C(O[Si](C)(C)C(C)(C)C)C2(C)C11842.2Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Valeranone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a5c-3910000000-ba492f23cb5c99ebe16e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Valeranone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (-)-Valeranone 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 - (-)-Valeranone 10V, Positive-QTOFsplash10-00di-0290000000-d29a0b145616c275ffa02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 20V, Positive-QTOFsplash10-05gi-4940000000-8461d0e65d91e987933e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 40V, Positive-QTOFsplash10-0ldi-9610000000-d7b121afa6a61773ea9c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 10V, Negative-QTOFsplash10-00di-0090000000-d630622d33e5167563672015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 20V, Negative-QTOFsplash10-00di-0090000000-7bfb8f687d440f07c0b52015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 40V, Negative-QTOFsplash10-052f-3940000000-c44660493ea4750f4a842015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 10V, Positive-QTOFsplash10-00di-0390000000-5b3a06021c8f0c204e582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 20V, Positive-QTOFsplash10-0a4s-2910000000-6622b339a98a4650470e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 40V, Positive-QTOFsplash10-0axu-9310000000-781eeb983a65ef623f3f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 10V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 20V, Negative-QTOFsplash10-00di-0090000000-ab61d8a2af41e6ed2e492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Valeranone 40V, Negative-QTOFsplash10-00di-0390000000-92da11da855e08703f9d2021-09-25Wishart 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 IDFDB015305
KNApSAcK IDC00017515
Chemspider ID459718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound527498
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1522151
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.