Showing metabocard for 16-hydroxy hexadecanoic acid (BMDB0006294)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:21:22 UTC
Update Date2020-04-22 15:17:13 UTC
BMDB IDBMDB0006294
Secondary Accession Numbers
  • BMDB06294
Metabolite Identification
Common Name16-hydroxy hexadecanoic acid
Description16-Hydroxyhexadecanoic acid, also known as 16-hydroxypalmitic acid or 16-OH 16:0, 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 significant number of articles have been published on 16-Hydroxyhexadecanoic acid.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
16-Hydroxy-hexadecanoic acidChEBI
16-Hydroxypalmitic acidChEBI
16-OH 16:0ChEBI
Juniperic acidChEBI
Omega-hydroxypalmitic acidChEBI
16-Hydroxy-hexadecanoateGenerator
16-HydroxypalmitateGenerator
JuniperateGenerator
Omega-hydroxypalmitateGenerator
16-HydroxyhexadecanoateGenerator
16-Hydroxy hexadecanoateHMDB
FA(16:0(16-OH))HMDB
Lanopalmitic acidHMDB
Omega-hydroxyhexadecanoic acidHMDB
Ω-hydroxyhexadecanoic acidHMDB
Ω-hydroxypalmitic acidHMDB
16-Hydroxyhexadecanoic acidChEBI, HMDB
Chemical FormulaC16H32O3
Average Molecular Weight272.4235
Monoisotopic Molecular Weight272.23514489
IUPAC Name16-hydroxyhexadecanoic acid
Traditional Name16-hydroxyhexadecanoic acid
CAS Registry Number506-13-8
SMILES
OCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
InChI KeyUGAGPNKCDRTDHP-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Hydroxy fatty acid
  • Straight chain fatty acid
  • 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 Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.77ALOGPS
logP4.82ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity79.01 m³·mol⁻¹ChemAxon
Polarizability35.41 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Adiposome
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006294
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001611
KNApSAcK IDC00007430
Chemspider ID10034
KEGG Compound IDC18218
BioCyc ID16-HYDROXYPALMITATE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10466
PDB IDNot Available
ChEBI ID55328
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available