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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:25:56 UTC
Update Date2021-09-14 15:20:36 UTC
HMDB IDHMDB0037191
Secondary Accession Numbers
  • HMDB37191
Metabolite Identification
Common NameRhodinyl phenylacetate
DescriptionRhodinyl phenylacetate 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 Rhodinyl phenylacetate.
Structure
Data?1563862990
Synonyms
ValueSource
Rhodinyl phenylacetic acidGenerator
(S)-3,7-Dimethyl-7-octenyl benzeneacetateHMDB
(S)-3,7-Dimethyloct-7-enyl phenylacetateHMDB
3,7-Dimethyl-7-octen-1-yl phenylacetateHMDB
3,7-Dimethyl-7-octenyl ester(S)-benzeneacetic acidHMDB
3,7-Dimethyl-7-octenyl phenylacetateHMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl esterHMDB
Acetic acid, phenyl-, 3,7-dimethyl-7-octenyl ester (8ci)HMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octen-1-yl esterHMDB
Benzeneacetic acid, (3S)-3,7-dimethyl-7-octenyl esterHMDB
FEMA 2985HMDB
Phenylacetic acid 3,7-dimethyl-7-octenyl esterHMDB
Chemical FormulaC18H26O2
Average Molecular Weight274.3978
Monoisotopic Molecular Weight274.193280076
IUPAC Name3,7-dimethyloct-7-en-1-yl 2-phenylacetate
Traditional Name3,7-dimethyloct-7-en-1-yl 2-phenylacetate
CAS Registry Number10486-14-3
SMILES
CC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C18H26O2/c1-15(2)8-7-9-16(3)12-13-20-18(19)14-17-10-5-4-6-11-17/h4-6,10-11,16H,1,7-9,12-14H2,2-3H3
InChI KeySKZDJVXLRPCFQC-UHFFFAOYSA-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
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

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 Solubility0.0013 g/LALOGPS
logP10(4.99) g/LALOGPS
logP10(5.09) g/LChemAxon
logS10(-5.3) g/LALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity83.29 m³·mol⁻¹ChemAxon
Polarizability33.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.01831661259
DarkChem[M-H]-164.95231661259
DeepCCS[M+H]+168.40630932474
DeepCCS[M-H]-166.04830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rhodinyl phenylacetateCC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C12503.7Standard polar33892256
Rhodinyl phenylacetateCC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C11817.2Standard non polar33892256
Rhodinyl phenylacetateCC(CCCC(C)=C)CCOC(=O)CC1=CC=CC=C11985.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rhodinyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-254537f191d1fbb867792017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rhodinyl phenylacetate 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 - Rhodinyl phenylacetate 10V, Positive-QTOFsplash10-004i-2790000000-d49e0f8fd21249b187cb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Positive-QTOFsplash10-014u-6910000000-767ce4462a3635d2874b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Positive-QTOFsplash10-066u-9100000000-6ca71e7ead6eb8b806ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Negative-QTOFsplash10-00xr-1980000000-c39a5093fefad5e320ab2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Negative-QTOFsplash10-014r-1910000000-5c5b9eafd043a5a446972017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Negative-QTOFsplash10-014u-4900000000-7e5a0a8148aab23475372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Negative-QTOFsplash10-00di-0190000000-2683526c224f799900ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Negative-QTOFsplash10-006x-9530000000-229c027413ffea7537f42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Negative-QTOFsplash10-0006-9300000000-0005fecce75b17e94af12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 10V, Positive-QTOFsplash10-004i-6490000000-7d04e63c394be233e5892021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 20V, Positive-QTOFsplash10-00kf-9400000000-acc7a1b7bccc8dcd64512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl phenylacetate 40V, Positive-QTOFsplash10-0006-9200000000-8c8511bfb197428be71a2021-09-22Wishart 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 IDFDB016193
KNApSAcK IDNot Available
Chemspider ID55441
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61521
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.