Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:25:46 UTC
Update Date2022-03-07 02:55:13 UTC
HMDB IDHMDB0037188
Secondary Accession Numbers
  • HMDB37188
Metabolite Identification
Common NameRhodinyl butyrate
DescriptionRhodinyl butyrate 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 butyrate.
Structure
Data?1563862990
Synonyms
ValueSource
Rhodinyl butyric acidGenerator
3,7-Dimethyl-7-octen-1-yl butanoateHMDB
3,7-Dimethyl-7-octen-1-yl butyrateHMDB
Butanoic acid, 3,7-dimethyl-7-octen-1-yl esterHMDB
Butanoic acid, 3,7-dimethyl-7-octenyl esterHMDB
Butyric acid, 3,7-dimethyl-7-octenyl esterHMDB
FEMA 2982HMDB
Chemical FormulaC14H26O2
Average Molecular Weight226.355
Monoisotopic Molecular Weight226.193280076
IUPAC Name3,7-dimethyloct-7-en-1-yl butanoate
Traditional Name3,7-dimethyloct-7-en-1-yl butanoate
CAS Registry Number141-15-1
SMILES
CCCC(=O)OCCC(C)CCCC(C)=C
InChI Identifier
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3
InChI KeyPYGYQOOIXMJQOJ-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
  • 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
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 Solubility0.0095 g/LALOGPS
logP4.66ALOGPS
logP4.4ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity67.79 m³·mol⁻¹ChemAxon
Polarizability28.34 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]+154.19331661259
DarkChem[M-H]-153.00731661259
DeepCCS[M+H]+159.70930932474
DeepCCS[M-H]-156.56130932474
DeepCCS[M-2H]-192.92830932474
DeepCCS[M+Na]+168.50730932474
AllCCS[M+H]+162.232859911
AllCCS[M+H-H2O]+158.932859911
AllCCS[M+NH4]+165.332859911
AllCCS[M+Na]+166.232859911
AllCCS[M-H]-160.732859911
AllCCS[M+Na-2H]-162.132859911
AllCCS[M+HCOO]-163.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Rhodinyl butyrateCCCC(=O)OCCC(C)CCCC(C)=C1799.8Standard polar33892256
Rhodinyl butyrateCCCC(=O)OCCC(C)CCCC(C)=C1455.9Standard non polar33892256
Rhodinyl butyrateCCCC(=O)OCCC(C)CCCC(C)=C1524.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Rhodinyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08ml-9710000000-efc0b051b6009d4a66742017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Rhodinyl butyrate 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 butyrate 10V, Positive-QTOFsplash10-004i-5590000000-e8c0e2f16d2894e9db072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Positive-QTOFsplash10-059i-9400000000-3b78ded71e89659a957a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Positive-QTOFsplash10-0aou-9000000000-f4e3331f8cedf27194bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Negative-QTOFsplash10-00or-7390000000-5000a57d57f8913096d12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Negative-QTOFsplash10-00kr-9210000000-a4b2b7fe7d664735d4572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Negative-QTOFsplash10-00ko-9200000000-ad999a199d49148b81292017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Negative-QTOFsplash10-002r-9150000000-14a29cdcc773cd6cae932021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Negative-QTOFsplash10-000i-9100000000-8a81ee75687704f5fabb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Negative-QTOFsplash10-014i-9100000000-da19e0be010cfc058a152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 10V, Positive-QTOFsplash10-001r-9310000000-bcbf66e5aa63a38abed02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 20V, Positive-QTOFsplash10-000t-9100000000-b1c2e163f779ba2538682021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Rhodinyl butyrate 40V, Positive-QTOFsplash10-0006-9000000000-4e1d06cd816e49de6af82021-09-23Wishart 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 IDFDB016190
KNApSAcK IDNot Available
Chemspider ID55045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61093
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.