Np mrd loader

Record Information
Version2.0
Created at2024-09-11 23:39:06 UTC
Updated at2024-09-11 23:39:06 UTC
NP-MRD IDNP0339808
Secondary Accession NumbersNone
Natural Product Identification
Common Name22-hydroxydocosanoate
Description22-Hydroxydocosanoate, also known as 22-hydroxybehenate or 22-OH-C22:0(1-), 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. 22-Hydroxydocosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
22-HydroxybehenateChEBI
22-OH-C22:0(1-)ChEBI
Omega-hydroxybehenateChEBI
Omega-hydroxydocosanoateChEBI
Omega-OH-docosanoateChEBI
PhellonateChEBI
22-Hydroxybehenic acidGenerator
Omega-hydroxybehenic acidGenerator
Omega-hydroxydocosanoic acidGenerator
Omega-OH-docosanoic acidGenerator
Phellonic acidGenerator
22-Hydroxydocosanoic acidGenerator
Omega-hydroxy-docosanoateChEBI
Omega-hydroxy-docosanoic acidGenerator
Chemical FormulaC22H43O3
Average Mass355.5840 Da
Monoisotopic Mass355.32177 Da
IUPAC Name22-hydroxydocosanoate
Traditional Name22-hydroxydocosanoate
CAS Registry NumberNot Available
SMILES
OCCCCCCCCCCCCCCCCCCCCCC([O-])=O
InChI Identifier
InChI=1S/C22H44O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h23H,1-21H2,(H,24,25)/p-1
InChI KeyIBPVZXPSTLXWCG-UHFFFAOYSA-M
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 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
  • Organic anion
  • 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
logP8.51ALOGPS
logP7.49ChemAxon
logS-6.7ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity117.46 m³·mol⁻¹ChemAxon
Polarizability47.85 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030367
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD-7838
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17802799
PDB IDNot Available
ChEBI ID76304
Good Scents IDNot Available
References
General ReferencesNot Available