Record Information
Version2.0
Created at2022-03-17 20:33:43 UTC
Updated at2022-03-17 20:33:43 UTC
NP-MRD IDNP0047046
Secondary Accession NumbersNone
Natural Product Identification
Common Name28-Hydroxyoctacosanoic acid
Description28-Hydroxyoctacosanoic acid, also known as omega-hydroxymontanic acid or 28-hydroxymontanate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. An omega-hydroxy fatty acid that is octacosanoic acid substituted by a hydroxy group at position 28. 28-Hydroxyoctacosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 28-Hydroxyoctacosanoic acid has been detected, but not quantified in, potato. This could make 28-hydroxyoctacosanoic acid a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
28-Hydroxymontanic acidChEBI
Omega-hydroxymontanic acidChEBI
28-HydroxymontanateGenerator
Omega-hydroxymontanateGenerator
28-HydroxyoctacosanoateGenerator
Chemical FormulaC28H56O3
Average Mass440.7530 Da
Monoisotopic Mass440.42295 Da
IUPAC Name28-hydroxyoctacosanoic acid
Traditional Name28-hydroxyoctacosanoic acid
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C28H56O3/c29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(30)31/h29H,1-27H2,(H,30,31)
InChI KeyDQDKWDYKDPDWMY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum tuberosumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentVery long-chain fatty acids
Alternative Parents
Substituents
  • Very 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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP9.48ALOGPS
logP10.15ChemAxon
logS-7.1ALOGPS
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 Count27ChemAxon
Refractivity134.22 m³·mol⁻¹ChemAxon
Polarizability61.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0183460
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007078
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312786
PDB IDNot Available
ChEBI ID84863
Good Scents IDNot Available
References
General ReferencesNot Available