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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:06:11 UTC
Update Date2022-03-07 02:54:23 UTC
HMDB IDHMDB0035156
Secondary Accession Numbers
  • HMDB35156
Metabolite Identification
Common NameNeryl formate
DescriptionNeryl formate, also known as neryl formic acid, 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 significant number of articles have been published on Neryl formate.
Structure
Data?1563862675
Synonyms
ValueSource
Neryl formic acidGenerator
(2E)-3,7-Dimethyl-2,6-octadien-1-ol, 1-formateHMDB
(2E)-3,7-Dimethyl-2,6-octadienyl formateHMDB
(2E)-3,7-Dimethylocta-2,6-dien-1-yl formateHMDB
(e)-3,7-Dimethyl-2,6-octadienyl formateHMDB
(e)-Geranyl formateHMDB
3,7-Dimethyl-1-formate(2E)-2,6-octadien-1-olHMDB
3,7-Dimethyl-2,6-octadienyl ester(e)-formic acidHMDB
3,7-Dimethyl-formate(2E)-2,6-octadien-1-olHMDB
3,7-Dimethyl-formate(e)-2,6-octadien-1-olHMDB
FEMA 2514HMDB
Formic acid, geraniol esterHMDB
Geraniol formateHMDB
Geranyl methanoateHMDB
trans-3, 7-Dimethyl-2,6-octadien-1-yl formateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-ol formateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl formateHMDB
trans-3,7-Dimethyl-2,6-octadien-1-yl methanoateHMDB
(Z)-3,7-Dimethyl-2,6-octadienyl formic acidGenerator
Neryl formateMeSH
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate
Traditional Name(2Z)-3,7-dimethylocta-2,6-dien-1-yl formate
CAS Registry Number105-86-2
SMILES
CC(C)=CCC\C(C)=C/COC=O
InChI Identifier
InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,7,9H,4,6,8H2,1-3H3/b11-7-
InChI KeyFQMZVFJYMPNUCT-XFFZJAGNSA-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
  • 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 Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point113.00 to 114.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility23.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.250The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP3.73ALOGPS
logP2.89ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.84 m³·mol⁻¹ChemAxon
Polarizability21.55 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]+145.71631661259
DarkChem[M-H]-140.81731661259
DeepCCS[M+H]+144.90530932474
DeepCCS[M-H]-142.06930932474
DeepCCS[M-2H]-178.52930932474
DeepCCS[M+Na]+154.06730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neryl formateCC(C)=CCC\C(C)=C/COC=O1671.8Standard polar33892256
Neryl formateCC(C)=CCC\C(C)=C/COC=O1283.4Standard non polar33892256
Neryl formateCC(C)=CCC\C(C)=C/COC=O1376.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Neryl formate EI-B (Non-derivatized)splash10-014l-9000000000-279f1c08bc764167c2f42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Neryl formate EI-B (Non-derivatized)splash10-014l-9000000000-279f1c08bc764167c2f42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neryl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-9500000000-f6d47fb49d3834afd61d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neryl formate 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 - Neryl formate 10V, Positive-QTOFsplash10-0019-1900000000-06d3c97a8ca0a1cc8d1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 20V, Positive-QTOFsplash10-0019-7900000000-3bfc9be480877bab35e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 40V, Positive-QTOFsplash10-0gb9-9100000000-28bc37ea6abd659050002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 10V, Negative-QTOFsplash10-001i-1900000000-ade5c751ea0a3e26ed3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 20V, Negative-QTOFsplash10-000x-7900000000-9eaa4f1b629cf57368542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 40V, Negative-QTOFsplash10-0006-9300000000-171cc34cdc7bca93e0682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 10V, Negative-QTOFsplash10-00kr-3900000000-868c0bbad6e5e2b8d6162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 20V, Negative-QTOFsplash10-0006-9100000000-cdc566fe5ffa0c9ffc612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 40V, Negative-QTOFsplash10-003i-9800000000-2d5268d90f70a9b33bc12021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 10V, Positive-QTOFsplash10-001i-9400000000-bfb585f4bf75db05f0ee2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 20V, Positive-QTOFsplash10-053r-9200000000-33ab82b40fbcbfe300622021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neryl formate 40V, Positive-QTOFsplash10-014l-9000000000-37e6869678099c1891c02021-09-24Wishart 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 IDFDB020002
KNApSAcK IDNot Available
Chemspider ID4510981
KEGG Compound IDC12294
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5354882
PDB IDNot Available
ChEBI ID31648
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005551
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.