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Showing Compound Pentacosanoic acid (FDB003081)

Record Information
Version1.0
Creation date2010-04-08 22:05:39 UTC
Update date2019-11-26 02:58:26 UTC
Primary IDFDB003081
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentacosanoic acid
DescriptionPentacosanoic acid, also known as pentacosanoate, 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. Based on a literature review very few articles have been published on Pentacosanoic acid.
CAS Number506-38-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
PentacosanoateGenerator
HyenateHMDB, Generator
Hyenic acidHMDB
N-PentacosanoateHMDB
N-Pentacosanoic acidHMDB
N-pentacosanoatebiospider
N-pentacosanoic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility2.0e-05 g/LALOGPS
logP9.73ALOGPS
logP10.26ChemAxon
logS-7.3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count23ChemAxon
Refractivity118.49 m³·mol⁻¹ChemAxon
Polarizability53.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC25H50O2
IUPAC namepentacosanoic acid
InChI IdentifierInChI=1S/C25H50O2/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/h2-24H2,1H3,(H,26,27)
InChI KeyMWMPEAHGUXCSMY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Average Molecular Weight382.6633
Monoisotopic Molecular Weight382.381080844
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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 78.47%; H 13.17%; O 8.36%DFC
Melting PointMp 84-85°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSPentacosanoic acid, 1 TMS, GC-MS Spectrumsplash10-0159-2900000000-6665b7d9eabf93c4a945Spectrum
GC-MSPentacosanoic acid, non-derivatized, GC-MS Spectrumsplash10-0159-2900000000-6665b7d9eabf93c4a945Spectrum
Predicted GC-MSPentacosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-052f-8890000000-725d043b2157b24da3a4Spectrum
Predicted GC-MSPentacosanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0079-9550000000-96d63a4885fdd0544165Spectrum
Predicted GC-MSPentacosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-001i-0009000000-800d2e5558f9293777f22012-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-f070114e9b2a4bbf66792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00yr-3339000000-b176744191f8a42e707b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-5972000000-b415c1ccaa8f4d57a5292017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-8dfc981003ca4996a4892017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qi-0009000000-ef611c789ccafd81219e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9113000000-8f4bec5516a7678910612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0009000000-df18d224d3bce420cd792021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01q9-1009000000-397f2820fbfdd63fd68f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9012000000-d56100016e8ed9e82fc12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00lr-2009000000-8d7bf9f66523c92f4b8e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-066r-8049000000-b0deb3a758569827538a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-c5daab40fd34bd3117842021-09-22View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Spectrum
ChemSpider ID10036
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10468
Pubchem Substance IDNot Available
ChEBI ID39420
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB02361
CRC / DFC (Dictionary of Food Compounds) IDCQN68-O:CQN68-O
EAFUS IDNot Available
Dr. Duke IDNot Available
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