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Showing Compound 16-Hydroxy-10-oxohexadecanoic acid (FDB021204)

Record Information
Version1.0
Creation date2010-04-08 22:15:32 UTC
Update date2019-11-26 03:20:02 UTC
Primary IDFDB021204
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name16-Hydroxy-10-oxohexadecanoic acid
Description16-Hydroxy-10-oxohexadecanoic acid, also known as 10-oxo-16-hydroxyhexadecanoic acid, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a small amount of articles have been published on 16-Hydroxy-10-oxohexadecanoic acid.
CAS Number53833-25-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.042 g/LALOGPS
logP3.53ALOGPS
logP3.64ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5.02ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity79.65 m³·mol⁻¹ChemAxon
Polarizability35.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H30O4
IUPAC name16-hydroxy-10-oxohexadecanoic acid
InChI IdentifierInChI=1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h17H,1-14H2,(H,19,20)
InChI KeyZNMHENLYDLACAS-UHFFFAOYSA-N
Isomeric SMILESOCCCCCCC(=O)CCCCCCCCC(O)=O
Average Molecular Weight286.407
Monoisotopic Molecular Weight286.214409448
Classification
Description Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Keto fatty acid
  • Hydroxy fatty acid
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • 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
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS16-Hydroxy-10-oxohexadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002r-2910000000-a8f75a7ca7cb266689d1Spectrum
Predicted GC-MS16-Hydroxy-10-oxohexadecanoic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-3491100000-328013b83611fc7bc50aSpectrum
Predicted GC-MS16-Hydroxy-10-oxohexadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS16-Hydroxy-10-oxohexadecanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0090000000-713f9e806d18083c376a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-3690000000-d6bd2e59de1a80194dbd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ne-9630000000-9d1bc6299acbe1d6d32e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-048607dab84be132a6e92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-0390000000-677c5a481dadc7ce09982017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9810000000-266df2ddb7485811203a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gbi-0290000000-76dc818bd94466a5e42f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0v09-5970000000-457e813d4189f780de982021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ab9-9200000000-ed499fef6825ce564da52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-79646b8c420e072388402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05n0-1190000000-dcc86c1bb67909bf78402021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7920000000-d0a68bd99bb8a0855c912021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777548
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID85837000
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB41287
CRC / DFC (Dictionary of Food Compounds) IDNNC77-J:NNC78-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference