Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:43:24 UTC
Update Date2022-03-07 02:56:52 UTC
HMDB IDHMDB0041077
Secondary Accession Numbers
  • HMDB41077
Metabolite Identification
Common Nameerythro-6,8-Heneicosanediol
Descriptionerythro-6,8-Heneicosanediol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on erythro-6,8-Heneicosanediol.
Structure
Data?1563863621
Synonyms
ValueSource
6,8-HeneicosanediolHMDB
erythro-FormHMDB
Chemical FormulaC21H44O2
Average Molecular Weight328.5729
Monoisotopic Molecular Weight328.334130652
IUPAC Namehenicosane-6,8-diol
Traditional Namehenicosane-6,8-diol
CAS Registry Number155800-82-1
SMILES
CCCCCCCCCCCCCC(O)CC(O)CCCCC
InChI Identifier
InChI=1S/C21H44O2/c1-3-5-7-8-9-10-11-12-13-14-16-18-21(23)19-20(22)17-15-6-4-2/h20-23H,3-19H2,1-2H3
InChI KeyOGWWHCZGFKSJBF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohols
Direct ParentLong-chain fatty alcohols
Alternative Parents
Substituents
  • Long chain fatty alcohol
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point66 - 68 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00042 g/LALOGPS
logP7.68ALOGPS
logP6.95ChemAxon
logS-5.9ALOGPS
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 Count18ChemAxon
Refractivity101.72 m³·mol⁻¹ChemAxon
Polarizability44.91 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]+186.61331661259
DarkChem[M-H]-186.46431661259
DeepCCS[M+H]+187.92630932474
DeepCCS[M-H]-185.37530932474
DeepCCS[M-2H]-219.18230932474
DeepCCS[M+Na]+195.05230932474
AllCCS[M+H]+202.332859911
AllCCS[M+H-H2O]+199.732859911
AllCCS[M+NH4]+204.732859911
AllCCS[M+Na]+205.432859911
AllCCS[M-H]-190.032859911
AllCCS[M+Na-2H]-191.632859911
AllCCS[M+HCOO]-193.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
erythro-6,8-HeneicosanediolCCCCCCCCCCCCCC(O)CC(O)CCCCC3207.6Standard polar33892256
erythro-6,8-HeneicosanediolCCCCCCCCCCCCCC(O)CC(O)CCCCC2435.4Standard non polar33892256
erythro-6,8-HeneicosanediolCCCCCCCCCCCCCC(O)CC(O)CCCCC2487.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
erythro-6,8-Heneicosanediol,1TMS,isomer #1CCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C2436.3Semi standard non polar33892256
erythro-6,8-Heneicosanediol,1TMS,isomer #2CCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C2433.7Semi standard non polar33892256
erythro-6,8-Heneicosanediol,2TMS,isomer #1CCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C2462.8Semi standard non polar33892256
erythro-6,8-Heneicosanediol,1TBDMS,isomer #1CCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C2707.5Semi standard non polar33892256
erythro-6,8-Heneicosanediol,1TBDMS,isomer #2CCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C2706.4Semi standard non polar33892256
erythro-6,8-Heneicosanediol,2TBDMS,isomer #1CCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2964.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heneicosanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-4792000000-15f3a356799b6627fb072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heneicosanediol GC-MS (2 TMS) - 70eV, Positivesplash10-00g0-9421500000-40c3558ef1edd0b935122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heneicosanediol 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-Heneicosanediol 10V, Positive-QTOFsplash10-03fr-0029000000-dd80daac47dbd10445812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Positive-QTOFsplash10-03dl-5796000000-130eb28cc3b808f9c9f92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Positive-QTOFsplash10-0006-9540000000-f30975beb0d6d62954432017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Negative-QTOFsplash10-004i-0009000000-61184683b0f7201a17072017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Negative-QTOFsplash10-056r-2469000000-c6acee4809b2ceddfc902017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Negative-QTOFsplash10-05pk-9780000000-d3b994cb98b968dea4e22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Negative-QTOFsplash10-004i-0009000000-35c17853c9532283c7082021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Negative-QTOFsplash10-004i-1219000000-84c776451c5171a4e0c92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Negative-QTOFsplash10-0a4s-4593000000-b8b97fe060c34b0259c72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 10V, Positive-QTOFsplash10-01t9-3119000000-ac8e7a719516b4bcc9cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 20V, Positive-QTOFsplash10-06g3-9111000000-553e8e784478ab0299a42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heneicosanediol 40V, Positive-QTOFsplash10-0a4l-9000000000-6b021e6512194b102b7a2021-09-25Wishart 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 IDFDB020952
KNApSAcK IDNot Available
Chemspider ID35015097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85152479
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.