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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:43:18 UTC
Update Date2022-03-07 02:56:52 UTC
HMDB IDHMDB0041076
Secondary Accession Numbers
  • HMDB41076
Metabolite Identification
Common Nameerythro-6,8-Octacosanediol
Descriptionerythro-6,8-Octacosanediol 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. Based on a literature review a small amount of articles have been published on erythro-6,8-Octacosanediol.
Structure
Data?1563863621
Synonyms
ValueSource
6,8-OctacosanediolHMDB
erythro-FormHMDB
Chemical FormulaC28H58O2
Average Molecular Weight426.7589
Monoisotopic Molecular Weight426.4436811
IUPAC Nameoctacosane-6,8-diol
Traditional Nameoctacosane-6,8-diol
CAS Registry Number155800-86-5
SMILES
CCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
InChI Identifier
InChI=1S/C28H58O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-28(30)26-27(29)24-22-6-4-2/h27-30H,3-26H2,1-2H3
InChI KeyYLQMTWQFHUFYEG-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
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.6e-05 g/LALOGPS
logP9.48ALOGPS
logP10.07ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity133.93 m³·mol⁻¹ChemAxon
Polarizability60.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.96331661259
DarkChem[M-H]-214.43831661259
DeepCCS[M+H]+211.04830932474
DeepCCS[M-H]-208.49830932474
DeepCCS[M-2H]-241.730932474
DeepCCS[M+Na]+217.39130932474
AllCCS[M+H]+234.532859911
AllCCS[M+H-H2O]+232.632859911
AllCCS[M+NH4]+236.232859911
AllCCS[M+Na]+236.732859911
AllCCS[M-H]-212.332859911
AllCCS[M+Na-2H]-215.132859911
AllCCS[M+HCOO]-218.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
erythro-6,8-OctacosanediolCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC3157.1Standard polar33892256
erythro-6,8-OctacosanediolCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC3114.7Standard non polar33892256
erythro-6,8-OctacosanediolCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC3202.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
erythro-6,8-Octacosanediol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C3144.2Semi standard non polar33892256
erythro-6,8-Octacosanediol,1TMS,isomer #2CCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C3140.4Semi standard non polar33892256
erythro-6,8-Octacosanediol,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C3177.9Semi standard non polar33892256
erythro-6,8-Octacosanediol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C3436.9Semi standard non polar33892256
erythro-6,8-Octacosanediol,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C3431.9Semi standard non polar33892256
erythro-6,8-Octacosanediol,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3697.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Octacosanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi0-5829200000-e985a1d549c7ae014c9a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Octacosanediol GC-MS (2 TMS) - 70eV, Positivesplash10-05i1-9521340000-88e9b258b67db216798a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Octacosanediol 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 - erythro-6,8-Octacosanediol 10V, Positive-QTOFsplash10-0a6r-0003900000-9b2ece13b433660b96562015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Positive-QTOFsplash10-0a5c-6698700000-6193b7d92fa26afea0042015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Positive-QTOFsplash10-00kf-6495000000-85e0f884a0c493030ebf2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 10V, Negative-QTOFsplash10-004i-0001900000-21cabbac62e98bbbb2802015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Negative-QTOFsplash10-056r-3417900000-e64112f4dd433c5fc1d32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Negative-QTOFsplash10-0a4j-9337000000-3b65bcffd4b03b15fecb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 10V, Positive-QTOFsplash10-056r-2101900000-7a90d42bc624946232122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Positive-QTOFsplash10-0abc-9102100000-95d6cf20eb7be218abc02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Positive-QTOFsplash10-0a4l-9100000000-38fb043ae6a867ad2f6e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 10V, Negative-QTOFsplash10-004i-0000900000-0f89640cfd2fa52898d02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 20V, Negative-QTOFsplash10-004i-1201900000-001a1c9bc2d99a82ab1b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Octacosanediol 40V, Negative-QTOFsplash10-0pds-5309300000-80bf780492eac5c9c4f52021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB020951
KNApSAcK IDNot Available
Chemspider ID35015096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73082401
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.