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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:41:22 UTC
Update Date2022-03-07 02:54:35 UTC
HMDB IDHMDB0035681
Secondary Accession Numbers
  • HMDB35681
Metabolite Identification
Common Name3-Hydroxy-1-phenyl-1-heneicosanone
Description3-Hydroxy-1-phenyl-1-heneicosanone 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 3-Hydroxy-1-phenyl-1-heneicosanone.
Structure
Data?1563862754
Synonyms
ValueSource
1-Benzoyl-2-eicosanolHMDB
Chemical FormulaC27H46O2
Average Molecular Weight402.6529
Monoisotopic Molecular Weight402.349780716
IUPAC Name3-hydroxy-1-phenylhenicosan-1-one
Traditional Name3-hydroxy-1-phenylhenicosan-1-one
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C27H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(28)24-27(29)25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3
InChI KeyUTLRNQJMWYPIEJ-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
  • Alkyl-phenylketone
  • Long chain fatty alcohol
  • Butyrophenone
  • Phenylketone
  • Benzoyl
  • Aryl alkyl ketone
  • Aryl ketone
  • Monocyclic benzene moiety
  • Beta-hydroxy ketone
  • Benzenoid
  • Secondary alcohol
  • Ketone
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility2.9e-05 g/LALOGPS
logP8.94ALOGPS
logP9ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)14.82ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count20ChemAxon
Refractivity125.42 m³·mol⁻¹ChemAxon
Polarizability53.84 ųChemAxon
Number of Rings1ChemAxon
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]+206.19631661259
DarkChem[M-H]-206.80331661259
DeepCCS[M+H]+209.00830932474
DeepCCS[M-H]-206.45730932474
DeepCCS[M-2H]-239.6630932474
DeepCCS[M+Na]+216.28330932474
AllCCS[M+H]+216.732859911
AllCCS[M+H-H2O]+214.532859911
AllCCS[M+NH4]+218.832859911
AllCCS[M+Na]+219.332859911
AllCCS[M-H]-209.232859911
AllCCS[M+Na-2H]-212.232859911
AllCCS[M+HCOO]-215.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-1-phenyl-1-heneicosanoneCCCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C13592.0Standard polar33892256
3-Hydroxy-1-phenyl-1-heneicosanoneCCCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C13158.6Standard non polar33892256
3-Hydroxy-1-phenyl-1-heneicosanoneCCCCCCCCCCCCCCCCCCC(O)CC(=O)C1=CC=CC=C13205.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-1-phenyl-1-heneicosanone,1TMS,isomer #1CCCCCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C3174.3Semi standard non polar33892256
3-Hydroxy-1-phenyl-1-heneicosanone,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCC(CC(=O)C1=CC=CC=C1)O[Si](C)(C)C(C)(C)C3413.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-1940000000-246c1497f79e8b0bc43c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-7932000000-96bd627c35cb9fd797092017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 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 - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Positive-QTOFsplash10-0k9i-0629600000-d9ccccd1cdaca3bccedd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Positive-QTOFsplash10-0a4i-0931000000-005f8aa4073299c811322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Positive-QTOFsplash10-0a4i-3940000000-a218106864dd852313612016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Negative-QTOFsplash10-0udi-0112900000-cc049aeb0793d21e00b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Negative-QTOFsplash10-0gc0-1962400000-b71b891cb978baf99cac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Negative-QTOFsplash10-00or-6960000000-8ad5ede8fa18e59d15762016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Positive-QTOFsplash10-0udi-0122900000-cd087be1ed4fb675fff52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Positive-QTOFsplash10-0kcs-2901100000-4eacb045efeb4918bb9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Positive-QTOFsplash10-056u-9200000000-0f3331f8bde44d38d1ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 10V, Negative-QTOFsplash10-0udi-0300900000-7c7e17e3634bc6211a6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 20V, Negative-QTOFsplash10-014i-6900300000-5395457ab1981992c1a02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Hydroxy-1-phenyl-1-heneicosanone 40V, Negative-QTOFsplash10-0ufu-9711000000-42794d6c91661f1a0c8b2021-09-22Wishart 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 IDFDB014397
KNApSAcK IDNot Available
Chemspider ID35013992
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131751846
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.