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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:32:45 UTC
Update Date2022-03-07 02:53:51 UTC
HMDB IDHMDB0033784
Secondary Accession Numbers
  • HMDB33784
Metabolite Identification
Common Name28-Hydroxy-7-octacosanone
Description28-Hydroxy-7-octacosanone 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 28-Hydroxy-7-octacosanone.
Structure
Data?1563862459
SynonymsNot Available
Chemical FormulaC28H56O2
Average Molecular Weight424.743
Monoisotopic Molecular Weight424.428031036
IUPAC Name28-hydroxyoctacosan-7-one
Traditional Name28-hydroxyoctacosan-7-one
CAS Registry Number138416-85-0
SMILES
CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO
InChI Identifier
InChI=1S/C28H56O2/c1-2-3-4-22-25-28(30)26-23-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-24-27-29/h29H,2-27H2,1H3
InChI KeyPTZHJVIKISISFU-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
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • 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 Solubility6.4e-06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.7e-05 g/LALOGPS
logP9.79ALOGPS
logP10.3ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)16.84ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity133.2 m³·mol⁻¹ChemAxon
Polarizability59.72 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]+214.89331661259
DarkChem[M-H]-214.01431661259
DeepCCS[M+H]+212.44830932474
DeepCCS[M-H]-210.0930932474
DeepCCS[M-2H]-242.97730932474
DeepCCS[M+Na]+218.57830932474
AllCCS[M+H]+229.932859911
AllCCS[M+H-H2O]+228.032859911
AllCCS[M+NH4]+231.732859911
AllCCS[M+Na]+232.232859911
AllCCS[M-H]-211.232859911
AllCCS[M+Na-2H]-214.232859911
AllCCS[M+HCOO]-217.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
28-Hydroxy-7-octacosanoneCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO3422.2Standard polar33892256
28-Hydroxy-7-octacosanoneCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO3254.0Standard non polar33892256
28-Hydroxy-7-octacosanoneCCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO3290.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
28-Hydroxy-7-octacosanone,1TMS,isomer #1CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C3371.9Semi standard non polar33892256
28-Hydroxy-7-octacosanone,1TMS,isomer #2CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C3343.0Semi standard non polar33892256
28-Hydroxy-7-octacosanone,1TMS,isomer #3CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C3331.6Semi standard non polar33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #1CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C3418.0Semi standard non polar33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #1CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C3339.3Standard non polar33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #2CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C3419.4Semi standard non polar33892256
28-Hydroxy-7-octacosanone,2TMS,isomer #2CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C3340.9Standard non polar33892256
28-Hydroxy-7-octacosanone,1TBDMS,isomer #1CCCCCCC(=O)CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C3554.8Semi standard non polar33892256
28-Hydroxy-7-octacosanone,1TBDMS,isomer #2CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C(C)(C)C3643.5Semi standard non polar33892256
28-Hydroxy-7-octacosanone,1TBDMS,isomer #3CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO)O[Si](C)(C)C(C)(C)C3638.3Semi standard non polar33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #1CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3967.8Semi standard non polar33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #1CCCCCCC(=CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3568.3Standard non polar33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #2CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3973.5Semi standard non polar33892256
28-Hydroxy-7-octacosanone,2TBDMS,isomer #2CCCCCC=C(CCCCCCCCCCCCCCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3570.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 28-Hydroxy-7-octacosanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-8986000000-6301e598cda2b3cba5a02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Hydroxy-7-octacosanone GC-MS (1 TMS) - 70eV, Positivesplash10-0230-9732500000-2ed4de8f42dcd4ba149a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 28-Hydroxy-7-octacosanone 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 - 28-Hydroxy-7-octacosanone 10V, Positive-QTOFsplash10-0a6r-0001900000-430f4b109f43bdf389f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Positive-QTOFsplash10-05br-7296500000-d4d33d868b36ea6ba2e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Positive-QTOFsplash10-0006-9374000000-f66253faf683304b22892016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 10V, Negative-QTOFsplash10-00di-0002900000-7e6379acad5c71e0dcf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Negative-QTOFsplash10-00di-2207900000-33b3fc5bbf0e73f2c75a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Negative-QTOFsplash10-054x-9306000000-535fbfdd4fae99af997a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 10V, Positive-QTOFsplash10-0a6r-2002900000-abed88f9b67638cd65e32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Positive-QTOFsplash10-0a4i-9104600000-a4ca4739e62641b1d3892021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Positive-QTOFsplash10-052g-9100000000-c2dc1447b9b41ec32e682021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 10V, Negative-QTOFsplash10-00di-0000900000-9d6156d019d36098c8a72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 20V, Negative-QTOFsplash10-00di-0001900000-0f75f3663d787cf9217d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 28-Hydroxy-7-octacosanone 40V, Negative-QTOFsplash10-0a4i-9404200000-57e2e0f99dc40faf310d2021-09-25Wishart 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 IDFDB011942
KNApSAcK IDNot Available
Chemspider ID30777030
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15088059
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838371
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.