Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:42:59 UTC
Update Date2022-03-07 02:56:52 UTC
HMDB IDHMDB0041071
Secondary Accession Numbers
  • HMDB41071
Metabolite Identification
Common Nameerythro-6,8-Heptacosanediol
Descriptionerythro-6,8-Heptacosanediol 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, erythro-6,8-heptacosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on erythro-6,8-Heptacosanediol.
Structure
Data?1563863620
Synonyms
ValueSource
Heptacosane-68-diolChEMBL, HMDB
6,8-HeptacosanediolHMDB
erythro-FormHMDB
Chemical FormulaC27H56O2
Average Molecular Weight412.7323
Monoisotopic Molecular Weight412.428031036
IUPAC Nameheptacosane-6,8-diol
Traditional Nameheptacosane-6,8-diol
CAS Registry Number155800-85-4
SMILES
CCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC
InChI Identifier
InChI=1S/C27H56O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27(29)25-26(28)23-21-6-4-2/h26-29H,3-25H2,1-2H3
InChI KeyVOOVQMDKNDAOJU-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
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 Solubility4.1e-05 g/LALOGPS
logP9.33ALOGPS
logP9.62ChemAxon
logS-7ALOGPS
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 Count24ChemAxon
Refractivity129.32 m³·mol⁻¹ChemAxon
Polarizability57.77 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]+210.92731661259
DarkChem[M-H]-209.43231661259
DeepCCS[M+H]+208.66830932474
DeepCCS[M-H]-206.11830932474
DeepCCS[M-2H]-239.3230932474
DeepCCS[M+Na]+215.01130932474
AllCCS[M+H]+230.432859911
AllCCS[M+H-H2O]+228.432859911
AllCCS[M+NH4]+232.232859911
AllCCS[M+Na]+232.732859911
AllCCS[M-H]-209.032859911
AllCCS[M+Na-2H]-211.632859911
AllCCS[M+HCOO]-214.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
erythro-6,8-HeptacosanediolCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC3174.8Standard polar33892256
erythro-6,8-HeptacosanediolCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC3018.2Standard non polar33892256
erythro-6,8-HeptacosanediolCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC3099.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
erythro-6,8-Heptacosanediol,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C3041.7Semi standard non polar33892256
erythro-6,8-Heptacosanediol,1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C3038.4Semi standard non polar33892256
erythro-6,8-Heptacosanediol,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C3075.4Semi standard non polar33892256
erythro-6,8-Heptacosanediol,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C3333.1Semi standard non polar33892256
erythro-6,8-Heptacosanediol,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C3329.0Semi standard non polar33892256
erythro-6,8-Heptacosanediol,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3589.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heptacosanediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fdp-5859000000-b8cfd57dcadd653b04a32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heptacosanediol GC-MS (2 TMS) - 70eV, Positivesplash10-009l-9411430000-872ba306ab9b1569bef52017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heptacosanediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - erythro-6,8-Heptacosanediol 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-Heptacosanediol 10V, Positive-QTOFsplash10-01ot-0009300000-2490ebe5200e701847bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Positive-QTOFsplash10-002b-4489100000-1ce3804111e3b2de4e242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Positive-QTOFsplash10-0v4l-7494000000-8d63dca4d767924ffe572017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 10V, Negative-QTOFsplash10-03di-0003900000-4ac3472dbb6381fc27652017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Negative-QTOFsplash10-03dl-2339500000-df4de769d302e740c7b42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Negative-QTOFsplash10-00ke-9375000000-2394b2befe3792d872de2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 10V, Negative-QTOFsplash10-03di-0000900000-5f653bb9fc93b0b9a16a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Negative-QTOFsplash10-03di-2202900000-a4c9c6fe53579f6d5d092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Negative-QTOFsplash10-000g-4209100000-0bfdbb1ab2785c5bc19c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 10V, Positive-QTOFsplash10-03dj-4109800000-cf31c4132b6ed8ce094c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 20V, Positive-QTOFsplash10-07os-9112100000-36c8e2a61f407b50440e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - erythro-6,8-Heptacosanediol 40V, Positive-QTOFsplash10-0a4l-9000000000-38a3eb02c83b0253293f2021-09-22Wishart 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 IDFDB020946
KNApSAcK IDNot Available
Chemspider ID8562444
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10387002
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.