Record Information
Version2.0
Created at2024-09-11 06:52:09 UTC
Updated at2024-09-11 06:52:09 UTC
NP-MRD IDNP0336562
Secondary Accession NumbersNone
Natural Product Identification
Common Name11-Oxooctadecanoic acid
Description11-Oxooctadecanoic 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. 11-Oxooctadecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 11-Oxooctadecanoic acid has been detected, but not quantified in, milk and milk products. This could make 11-oxooctadecanoic acid a potential biomarker for the consumption of these foods.
Structure
Thumb
Synonyms
ValueSource
11-OxooctadecanoateGenerator
11-Ketostearic acidHMDB
11-Oxostearic acidHMDB
11-oxo-OctadecanoateGenerator
Chemical FormulaC18H34O3
Average Mass298.4608 Da
Monoisotopic Mass298.25079 Da
IUPAC Name11-oxooctadecanoic acid
Traditional Name11-oxooctadecanoic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC(=O)CCCCCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H34O3/c1-2-3-4-8-11-14-17(19)15-12-9-6-5-7-10-13-16-18(20)21/h2-16H2,1H3,(H,20,21)
InChI KeyZWXGGJPQIPPKPP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
  • Ketone
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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
logP5.87ALOGPS
logP5.97ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86.93 m³·mol⁻¹ChemAxon
Polarizability38.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030981
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB002969
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5312905
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available