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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:01:30 UTC
Update Date2022-03-07 02:56:14 UTC
HMDB IDHMDB0039537
Secondary Accession Numbers
  • HMDB39537
Metabolite Identification
Common Name18-Hydroxy-16-tritriacontanone
Description18-Hydroxy-16-tritriacontanone 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 18-Hydroxy-16-tritriacontanone.
Structure
Data?1563863393
SynonymsNot Available
Chemical FormulaC33H66O2
Average Molecular Weight494.8759
Monoisotopic Molecular Weight494.506281356
IUPAC Name18-hydroxytritriacontan-16-one
Traditional Name18-hydroxytritriacontan-16-one
CAS Registry Number97191-42-9
SMILES
CCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C33H66O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32(34)31-33(35)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32,34H,3-31H2,1-2H3
InChI KeyYICMKZPWMNXNFS-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
  • 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 Solubility2.1e-08 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.6e-05 g/LALOGPS
logP10.31ALOGPS
logP12.72ChemAxon
logS-7.5ALOGPS
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 Count30ChemAxon
Refractivity155.79 m³·mol⁻¹ChemAxon
Polarizability69.28 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]+231.54231661259
DarkChem[M-H]-233.1531661259
DeepCCS[M+H]+227.18330932474
DeepCCS[M-H]-224.63230932474
DeepCCS[M-2H]-257.91830932474
DeepCCS[M+Na]+233.52630932474
AllCCS[M+H]+249.132859911
AllCCS[M+H-H2O]+247.732859911
AllCCS[M+NH4]+250.432859911
AllCCS[M+Na]+250.832859911
AllCCS[M-H]-227.132859911
AllCCS[M+Na-2H]-230.932859911
AllCCS[M+HCOO]-235.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
18-Hydroxy-16-tritriacontanoneCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC3482.6Standard polar33892256
18-Hydroxy-16-tritriacontanoneCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC3675.0Standard non polar33892256
18-Hydroxy-16-tritriacontanoneCCCCCCCCCCCCCCCC(O)CC(=O)CCCCCCCCCCCCCCC3670.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
18-Hydroxy-16-tritriacontanone,1TMS,isomer #1CCCCCCCCCCCCCCCC(=O)CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C3680.1Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,1TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C3777.1Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,1TMS,isomer #3CCCCCCCCCCCCCCCC(=CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C3691.0Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #1CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3711.2Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #1CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3577.6Standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3724.1Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TMS,isomer #2CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C3610.4Standard non polar33892256
18-Hydroxy-16-tritriacontanone,1TBDMS,isomer #1CCCCCCCCCCCCCCCC(=O)CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C3939.8Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,1TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C4054.7Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,1TBDMS,isomer #3CCCCCCCCCCCCCCCC(=CC(O)CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C4032.8Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #1CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4309.1Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #1CCCCCCCCCCCCCCCC(=CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3809.8Standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4248.1Semi standard non polar33892256
18-Hydroxy-16-tritriacontanone,2TBDMS,isomer #2CCCCCCCCCCCCCCC=C(CC(CCCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3853.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-000g-6975100000-21ffc280ef52001872762017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (1 TMS) - 70eV, Positivesplash10-0r09-5019430000-3e41584632ab080155702017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 18-Hydroxy-16-tritriacontanone 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 - 18-Hydroxy-16-tritriacontanone 10V, Positive-QTOFsplash10-002b-0010900000-810793967305c3d99d282016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Positive-QTOFsplash10-002b-2390300000-829e9fb89204173dca682016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Positive-QTOFsplash10-03dm-5985200000-9935acfc2b64549a3e542016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Negative-QTOFsplash10-0006-0020900000-1c02ef00d9cc617cc9122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Negative-QTOFsplash10-0udl-0090400000-0ada7ce52e1dddcf3e0b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Negative-QTOFsplash10-0zfr-5290000000-3c9a1d82100b2c682d5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Negative-QTOFsplash10-0006-0010900000-528c96a8bc042354e0372021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Negative-QTOFsplash10-0006-0040900000-934c8f031f1bfd0bfc042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Negative-QTOFsplash10-0zic-1095700000-7e866538fe31dd00fcbd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 10V, Positive-QTOFsplash10-002b-3010900000-cc56322542d7893ae4702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 20V, Positive-QTOFsplash10-0a4i-9230300000-5f168036990e5355e4fb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 18-Hydroxy-16-tritriacontanone 40V, Positive-QTOFsplash10-0a4l-9100000000-c391e4e4f29f5a473b652021-09-22Wishart 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 IDFDB019153
KNApSAcK IDNot Available
Chemspider ID35014819
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86127863
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1878171
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.