Record Information
Version1.0
Creation date2010-04-08 22:07:27 UTC
Update date2019-11-26 03:01:30 UTC
Primary IDFDB007128
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOctacosanoic acid
DescriptionOctacosanoic acid is a very-long-chain fatty acid found in human brain and visceral organs (PMID: 2474624) Octacosanoic acid is a higher aliphatic primary acids purified from sugar-cane (Saccharum officinarum L.) wax that has been shown to inhibit platelet aggregation induced ex vivo by addition of agonists to platelet-rich plasma (PRP) of rats, guinea pigs, and healthy human volunteers. (PMID: 5099499) Octacosanoic acid is formed from octacosanol via beta-oxidation. (PMID: 15847942) [HMDB].
CAS Number506-48-9
Structure
Thumb
Synonyms
SynonymSource
1-Octacosanoic acidChEBI
CH3-[CH2]26-COOHChEBI
Montanic acidChEBI
N-Octacosanoic acidChEBI
N-Octaeicosanoic acidChEBI
OctacosancarbonsaeureChEBI
OctacosansaeureChEBI
Octacosoic acidChEBI
Octaeicosanoic acidChEBI
1-OctacosanoateGenerator
MontanateGenerator
N-OctacosanoateGenerator
N-OctaeicosanoateGenerator
OctacosoateGenerator
OctaeicosanoateGenerator
OctacosanoateGenerator
Octacosanoic acid, 1-2 calcium saltHMDB
Octacosanoic acidMeSH
n-Octacosanoic acidmanual
Predicted Properties
PropertyValueSource
Water Solubility1.5e-05 g/LALOGPS
logP10.11ALOGPS
logP11.59ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count26ChemAxon
Refractivity132.3 m³·mol⁻¹ChemAxon
Polarizability60.17 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC28H56O2
IUPAC nameoctacosanoic acid
InChI IdentifierInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
InChI KeyUTOPWMOLSKOLTQ-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Average Molecular Weight424.743
Monoisotopic Molecular Weight424.428031036
Classification
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
  • Straight chain fatty acid
  • 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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)splash10-015a-1900000000-58c72f07b64a0561338dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0159-3900100000-34225aef9330c47437c0JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-EI-TOF (Non-derivatized)splash10-015a-1900000000-58c72f07b64a0561338dJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0159-3900100000-34225aef9330c47437c0JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7970000000-c94a43bb5bc46c5071ccJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9550000000-1dbd0ba0052b40b0cb0cJSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-004i-0020900000-38ac2a13b58f10f626f7JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-002b-0942700000-00dc2499f3a7191748fbJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00r2-8900000000-a826aa016c3aee7f3164JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0001900000-aaf485cd3e6ba2507319JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05i0-1003900000-b15c91e2c70889b2f209JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9113000000-2b4dc4a33e559f550131JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a6r-0002900000-5053554af4cc5fc39835JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05r0-3449400000-423526b92fd641c6bf0fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0296-7974000000-400dfc77ba97ac62ae00JSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-05fu-9200100000-a1e6c74a1e455906fd84JSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableJSpectraViewer
ChemSpider ID10038
ChEMBL IDCHEMBL2261064
KEGG Compound IDNot Available
Pubchem Compound ID10470
Pubchem Substance IDNot Available
ChEBI ID31001
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02348
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDOCTACOSANOIC-ACID
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
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).