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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:23:27 UTC
Update Date2023-02-21 17:23:29 UTC
HMDB IDHMDB0033640
Secondary Accession Numbers
  • HMDB33640
Metabolite Identification
Common Name7-Methyl-3-methylene-1,6,7-octanetriol
Description7-Methyl-3-methylene-1,6,7-octanetriol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, 7-methyl-3-methylene-1,6,7-octanetriol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on 7-Methyl-3-methylene-1,6,7-octanetriol.
Structure
Data?1677000209
SynonymsNot Available
Chemical FormulaC10H20O3
Average Molecular Weight188.264
Monoisotopic Molecular Weight188.141244506
IUPAC Name7-methyl-3-methylideneoctane-1,6,7-triol
Traditional Name7-methyl-3-methylideneoctane-1,6,7-triol
CAS Registry Number240495-78-7
SMILES
CC(C)(O)C(O)CCC(=C)CCO
InChI Identifier
InChI=1S/C10H20O3/c1-8(6-7-11)4-5-9(12)10(2,3)13/h9,11-13H,1,4-7H2,2-3H3
InChI KeyFYRNCGDEPAEUMD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentFatty alcohols
Alternative Parents
Substituents
  • Fatty alcohol
  • Tertiary alcohol
  • Secondary alcohol
  • Polyol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility7023 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility19.1 g/LALOGPS
logP0.26ALOGPS
logP0.26ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)13.84ChemAxon
pKa (Strongest Basic)-1.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity52.61 m³·mol⁻¹ChemAxon
Polarizability21.62 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.93131661259
DarkChem[M-H]-140.31531661259
DeepCCS[M+H]+141.3330932474
DeepCCS[M-H]-138.59130932474
DeepCCS[M-2H]-174.52330932474
DeepCCS[M+Na]+149.83130932474
AllCCS[M+H]+147.032859911
AllCCS[M+H-H2O]+143.232859911
AllCCS[M+NH4]+150.432859911
AllCCS[M+Na]+151.432859911
AllCCS[M-H]-146.032859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-149.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7-Methyl-3-methylene-1,6,7-octanetriolCC(C)(O)C(O)CCC(=C)CCO2715.4Standard polar33892256
7-Methyl-3-methylene-1,6,7-octanetriolCC(C)(O)C(O)CCC(=C)CCO1483.7Standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriolCC(C)(O)C(O)CCC(=C)CCO1532.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
7-Methyl-3-methylene-1,6,7-octanetriol,1TMS,isomer #1C=C(CCO)CCC(O)C(C)(C)O[Si](C)(C)C1569.1Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C)C(C)(C)O1554.2Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TMS,isomer #3C=C(CCO[Si](C)(C)C)CCC(O)C(C)(C)O1616.7Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TMS,isomer #1C=C(CCO[Si](C)(C)C)CCC(O)C(C)(C)O[Si](C)(C)C1654.6Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C1640.6Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TMS,isomer #3C=C(CCO[Si](C)(C)C)CCC(O[Si](C)(C)C)C(C)(C)O1623.6Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,3TMS,isomer #1C=C(CCO[Si](C)(C)C)CCC(O[Si](C)(C)C)C(C)(C)O[Si](C)(C)C1704.3Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TBDMS,isomer #1C=C(CCO)CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C1824.7Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TBDMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O1787.2Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,1TBDMS,isomer #3C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O1848.3Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TBDMS,isomer #1C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O)C(C)(C)O[Si](C)(C)C(C)(C)C2097.7Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TBDMS,isomer #2C=C(CCO)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C2090.4Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,2TBDMS,isomer #3C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O2067.0Semi standard non polar33892256
7-Methyl-3-methylene-1,6,7-octanetriol,3TBDMS,isomer #1C=C(CCO[Si](C)(C)C(C)(C)C)CCC(O[Si](C)(C)C(C)(C)C)C(C)(C)O[Si](C)(C)C(C)(C)C2374.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-9300000000-5e23aabf43387778465b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol GC-MS (3 TMS) - 70eV, Positivesplash10-0089-6869000000-ffbdaf4d70d4412f1ad72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 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 - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Positive-QTOFsplash10-0fki-1900000000-09f893f5959db0e4f8a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Positive-QTOFsplash10-0fl9-7900000000-87173144ef219674f5b82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Positive-QTOFsplash10-0uyr-9200000000-29f20725f8a0369adfdb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Negative-QTOFsplash10-000i-0900000000-62997e934130c6e9eef22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Negative-QTOFsplash10-00kr-2900000000-9ee3b79162fe1f77b6352016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Negative-QTOFsplash10-0079-9400000000-67d876a704f8a7f8d37e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Negative-QTOFsplash10-000i-0900000000-a1acaa18d9af201168b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Negative-QTOFsplash10-05r0-5900000000-7d0c5e3f55568d0e035c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Negative-QTOFsplash10-0a4i-9000000000-6f12eeb7fbaccd1655d72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 10V, Positive-QTOFsplash10-0fe1-5900000000-3ea20d8713d5286f41552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 20V, Positive-QTOFsplash10-0a4j-9100000000-026d5c48698c101171162021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7-Methyl-3-methylene-1,6,7-octanetriol 40V, Positive-QTOFsplash10-066u-9000000000-4419fe1519fbc8b6b5d32021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • 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 IDFDB011740
KNApSAcK IDNot Available
Chemspider ID8783021
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10607654
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1837281
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.