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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:38:28 UTC
Update Date2022-03-07 02:54:34 UTC
HMDB IDHMDB0035630
Secondary Accession Numbers
  • HMDB35630
Metabolite Identification
Common Name4-Hydroxy-6-pentacosanone
Description4-Hydroxy-6-pentacosanone 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 4-Hydroxy-6-pentacosanone.
Structure
Data?1563862748
SynonymsNot Available
Chemical FormulaC25H50O2
Average Molecular Weight382.6633
Monoisotopic Molecular Weight382.381080844
IUPAC Name4-hydroxypentacosan-6-one
Traditional Name4-hydroxypentacosan-6-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC
InChI Identifier
InChI=1S/C25H50O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(27)23-24(26)21-4-2/h24,26H,3-23H2,1-2H3
InChI KeySXAOJJRLCHVAGW-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
  • Beta-hydroxy ketone
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.9e-05 g/LALOGPS
logP9.15ALOGPS
logP9.17ChemAxon
logS-7ALOGPS
pKa (Strongest Acidic)15.08ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity118.98 m³·mol⁻¹ChemAxon
Polarizability52.78 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]+202.99231661259
DarkChem[M-H]-204.58431661259
DeepCCS[M+H]+202.00130932474
DeepCCS[M-H]-199.45130932474
DeepCCS[M-2H]-232.65430932474
DeepCCS[M+Na]+208.3530932474
AllCCS[M+H]+218.332859911
AllCCS[M+H-H2O]+216.132859911
AllCCS[M+NH4]+220.332859911
AllCCS[M+Na]+220.932859911
AllCCS[M-H]-202.032859911
AllCCS[M+Na-2H]-204.532859911
AllCCS[M+HCOO]-207.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-6-pentacosanoneCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC3248.5Standard polar33892256
4-Hydroxy-6-pentacosanoneCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC2832.1Standard non polar33892256
4-Hydroxy-6-pentacosanoneCCCCCCCCCCCCCCCCCCCC(=O)CC(O)CCC2846.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Hydroxy-6-pentacosanone,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C2865.7Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,1TMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C2914.5Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,1TMS,isomer #3CCCCCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C2982.2Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C2968.7Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C2876.0Standard non polar33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C2968.4Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,2TMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C2909.3Standard non polar33892256
4-Hydroxy-6-pentacosanone,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C(C)(C)C3143.5Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C(C)(C)C3222.2Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,1TBDMS,isomer #3CCCCCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C(C)(C)C3238.9Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3499.5Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3173.9Standard non polar33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3458.2Semi standard non polar33892256
4-Hydroxy-6-pentacosanone,2TBDMS,isomer #2CCCCCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3213.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014j-5962000000-95993e20dcb92f3f037c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone GC-MS (1 TMS) - 70eV, Positivesplash10-000i-5930200000-e0610fa6ef6cc50c0cf22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Hydroxy-6-pentacosanone 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 - 4-Hydroxy-6-pentacosanone 10V, Positive-QTOFsplash10-0159-1019000000-af4454349c577322c3902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Positive-QTOFsplash10-066s-6496000000-99fb054272cdc60f64602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Positive-QTOFsplash10-05mo-8790000000-0351bd40e049bcdd295a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 10V, Negative-QTOFsplash10-001i-0009000000-1c462b4e53f9c987054e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Negative-QTOFsplash10-0a59-5129000000-a9047f216ea2848f09e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Negative-QTOFsplash10-0a4i-9012000000-55b79164344fd7ca98962016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 10V, Negative-QTOFsplash10-001i-0009000000-e4fc8eb85f80beb0ca922021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Negative-QTOFsplash10-0a59-7119000000-9e00e2bcb83843a342262021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Negative-QTOFsplash10-05fr-9002000000-5fe7345ea931a1ad82a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 10V, Positive-QTOFsplash10-00lr-3009000000-782888c9303374dfcaeb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 20V, Positive-QTOFsplash10-05u5-9135000000-1ad9025cd94c281b12e02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Hydroxy-6-pentacosanone 40V, Positive-QTOFsplash10-0a4l-9000000000-783147ff41438cc231502021-09-22Wishart 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 IDFDB014338
KNApSAcK IDNot Available
Chemspider ID35013960
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751820
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.