Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2015-10-09 22:29:29 UTC
Primary IDFDB002894
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameTricosanoic acid
DescriptionConstit. of Citrus bergamia (bergamot orange) oil Tricosanoic acid is found in different plant oils and extracts such as the Brazilian peppertree, but it can also be produced in the human body. It has shown to be a hair growth stimulant.
CAS Number2433-96-7
Structure
Thumb
Synonyms
SynonymSource
1-Tricosanoic acidbiospider
22FAHMDB
F23HMDB
N-tricosanoatebiospider
N-tricosanoicbiospider
N-tricosanoic acidbiospider
Tricosanoatebiospider
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
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 KeyInChIKey=XEZVDURJDFGERA-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Average Molecular Weight355
Monoisotopic Molecular Weight354
Classification
DescriptionThis compound belongs to the class of chemical entities known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.
KingdomChemical entities
Super ClassOrganic compounds
ClassLipids and lipid-like molecules
Sub ClassFatty Acyls
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (1 TMS)splash10-0159-2900000000-90925cf3c5c344889a87View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-0159-2900000000-90925cf3c5c344889a87View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-8790000000-189d993955590b247b04View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00g0-9541000000-22eb85c1b6ca5b727ec2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0pvr-0298000000-80b9daf5924525f32b70View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-00di-3390000000-ac935102623d865e251dView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-00l6-4980000000-ff160222688e5c3a5ebaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-014i-0090000000-1e57778151b8b2a05362View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 40V, Negativesplash10-05fr-0590000000-455d8ab1313a61d90f8cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 30V, Negativesplash10-0udi-0009000000-6cab4a327eae32b5f787View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 10V, Negativesplash10-0udi-0029000000-37d069e8e40dc2126055View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF 20V, Negativesplash10-0udi-0009000000-32d4687abf7d5b474472View in MoNA
LC-MS/MSLC-MS/MS Spectrum - ESI-TOF , Negativesplash10-0udi-0009000000-0756d3aa19109128f075View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-TOF , negativesplash10-05fr-0590000000-455d8ab1313a61d90f8cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4r-0019000000-f057f22a9f1ae508491fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4698000000-93353ef0bd573ddf3856View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0007-5890000000-a4664c743314ab26742eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-e7720ae2787f40cc1c41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zfr-1009000000-972e00d6c61341c05ce8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9122000000-1a4a94c95b1a24167584View in MoNA
MSMass Spectrum (Electron Ionization)splash10-0596-9201000000-4c4b474aedf9d85a53e1View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,13C] 2D NMR SpectrumNot AvailableView in JSpectraViewer
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
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).