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Showing Compound Tricosanoic acid (FDB002894)

Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2019-11-26 02:58:06 UTC
Primary IDFDB002894
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTricosanoic acid
DescriptionTricosanoic acid, also known as N-tricosanoate, 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 a significant number of articles have been published on Tricosanoic acid.
CAS Number2433-96-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
N-Tricosanoic acidChEBI
N-TricosanoateGenerator
TricosanoateGenerator
22FAHMDB
F23HMDB
Tricosanoic acid, aluminum saltMeSH, HMDB
Tricosanoic acid, calcium saltMeSH, HMDB
Tricosanoic acid, lead saltMeSH, HMDB
TricosylateGenerator, HMDB
Tricosanoic acidMeSH
23FAPhytoBank
Tricosylic acidPhytoBank
FA(23:0)PhytoBank
1-Tricosanoic acidbiospider
N-tricosanoatebiospider
N-tricosanoicbiospider
N-tricosanoic acidbiospider
Tricosanoic acid (6CI,7CI,8CI,9CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility2.6e-05 g/LALOGPS
logP9.39ALOGPS
logP9.37ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity109.29 m³·mol⁻¹ChemAxon
Polarizability49.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC23H46O2
IUPAC nametricosanoic acid
InChI IdentifierInChI=1S/C23H46O2/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/h2-22H2,1H3,(H,24,25)
InChI KeyXEZVDURJDFGERA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Average Molecular Weight354.6101
Monoisotopic Molecular Weight354.349780716
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

Biological role:

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionC 77.90%; H 13.07%; O 9.02%DFC
Melting PointMp 79.1°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
EI-MSMass Spectrum (Electron Ionization)splash10-0596-9201000000-4c4b474aedf9d85a53e12014-09-20View Spectrum
GC-MSTricosanoic acid, 1 TMS, GC-MS Spectrumsplash10-0159-2900000000-90925cf3c5c344889a87Spectrum
GC-MSTricosanoic acid, non-derivatized, GC-MS Spectrumsplash10-0159-2900000000-90925cf3c5c344889a87Spectrum
Predicted GC-MSTricosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-8790000000-189d993955590b247b04Spectrum
Predicted GC-MSTricosanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00g0-9541000000-22eb85c1b6ca5b727ec2Spectrum
Predicted GC-MSTricosanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0pvr-0298000000-80b9daf5924525f32b702012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-3390000000-ac935102623d865e251d2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00l6-4980000000-ff160222688e5c3a5eba2012-07-24View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-014i-0090000000-1e57778151b8b2a053622017-08-14View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-05fr-0590000000-455d8ab1313a61d90f8c2017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-0udi-0009000000-6cab4a327eae32b5f7872017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0udi-0029000000-37d069e8e40dc21260552017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0udi-0009000000-32d4687abf7d5b4744722017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0udi-0009000000-0756d3aa19109128f0752017-09-12View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-05fr-0590000000-455d8ab1313a61d90f8c2017-09-14View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0019000000-f057f22a9f1ae508491f2017-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4698000000-93353ef0bd573ddf38562017-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-5890000000-a4664c743314ab26742e2017-07-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-e7720ae2787f40cc1c412017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1009000000-972e00d6c61341c05ce82017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9122000000-1a4a94c95b1a241675842017-07-26View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl3, experimental)Spectrum
ChemSpider ID16170
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID17085
Pubchem Substance IDNot Available
ChEBI ID42394
Phenol-Explorer IDNot Available
DrugBank IDDB03500
HMDB IDHMDB01160
CRC / DFC (Dictionary of Food Compounds) IDCPC55-Y:CPC55-Y
EAFUS IDNot Available
Dr. Duke IDTRICOSANOIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDF23
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDF23
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).