Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:52 UTC
Update Date2022-03-07 02:56:32 UTC
HMDB IDHMDB0040281
Secondary Accession Numbers
  • HMDB40281
Metabolite Identification
Common NameGeranyl valerate
DescriptionGeranyl valerate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Geranyl valerate.
Structure
Data?1563863517
Synonyms
ValueSource
Geranyl valeric acidGenerator
(2E)-3,7-Dimethyl-2,6-octadienyl pentanoateHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-pentanoic acidHMDB
Geranyl pentanoateHMDB
Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadien-1-yl esterHMDB
Pentanoic acid, (2E)-3,7-dimethyl-2,6-octadienyl esterHMDB
Chemical FormulaC15H26O2
Average Molecular Weight238.3657
Monoisotopic Molecular Weight238.193280076
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl pentanoate
Traditional Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl pentanoate
CAS Registry Number10402-47-8
SMILES
CCCCC(=O)OC\C=C(\C)CCC=C(C)C
InChI Identifier
InChI=1S/C15H26O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,11H,5-7,9-10,12H2,1-4H3/b14-11-
InChI KeyCVSWGLSBJFKWMW-KAMYIIQDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol ester
  • Monoterpenoid
  • Acyclic monoterpenoid
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point291 °CNot Available
Boiling Point290.00 to 291.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.698 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.025 g/LALOGPS
logP5.61ALOGPS
logP4.53ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity74.16 m³·mol⁻¹ChemAxon
Polarizability29.4 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]+159.32431661259
DarkChem[M-H]-159.431661259
DeepCCS[M+H]+162.90530932474
DeepCCS[M-H]-160.54730932474
DeepCCS[M-2H]-193.52930932474
DeepCCS[M+Na]+168.99930932474
AllCCS[M+H]+164.932859911
AllCCS[M+H-H2O]+161.632859911
AllCCS[M+NH4]+167.932859911
AllCCS[M+Na]+168.832859911
AllCCS[M-H]-164.232859911
AllCCS[M+Na-2H]-165.432859911
AllCCS[M+HCOO]-166.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Geranyl valerateCCCCC(=O)OC\C=C(\C)CCC=C(C)C1950.4Standard polar33892256
Geranyl valerateCCCCC(=O)OC\C=C(\C)CCC=C(C)C1576.9Standard non polar33892256
Geranyl valerateCCCCC(=O)OC\C=C(\C)CCC=C(C)C1688.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl valerate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ap0-9800000000-83efe2f6db334558da762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl valerate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Geranyl valerate 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 - Geranyl valerate 10V, Positive-QTOFsplash10-000i-5970000000-c94fc96032d33f5533da2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 20V, Positive-QTOFsplash10-000i-9400000000-9cf7b8af4353597adeb62017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 40V, Positive-QTOFsplash10-0ap3-9100000000-fe039f20cd27a736ca502017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 10V, Negative-QTOFsplash10-0019-6690000000-680ea0b9fa504c29805c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 20V, Negative-QTOFsplash10-0ue9-6910000000-377bf626756d764d41822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 40V, Negative-QTOFsplash10-0a5c-9600000000-9dcedb41369b02001acf2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 10V, Positive-QTOFsplash10-001r-9410000000-730bfb2b2ca47f7cbc042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 20V, Positive-QTOFsplash10-001i-9200000000-963239795ce7362d5d892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 40V, Positive-QTOFsplash10-05mo-9100000000-9ae8af376e1bb2a4f42b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 10V, Negative-QTOFsplash10-0002-9230000000-974e60ae4eaa15af80f52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 20V, Negative-QTOFsplash10-0f79-6920000000-78a5f9f69a9ac3aa88e72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Geranyl valerate 40V, Negative-QTOFsplash10-001i-9000000000-88c41c9964690aed46872021-09-23Wishart 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 IDFDB020001
KNApSAcK IDNot Available
Chemspider ID4941014
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6436375
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025021
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.