Record Information
Version1.0
Creation date2010-04-08 22:05:34 UTC
Update date2015-07-20 21:49:16 UTC
Primary IDFDB002893
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameMelissic acid A
DescriptionFound in some plant waxes, e.g. cotton
CAS Number506-50-3
Structure
Thumb
Synonyms
SynonymSource
1-Triacontanoic acidChEBI
CH3-[CH2]28-COOHChEBI
Melissic acidChEBI
Myricic acidChEBI
N-Triacontanoic acidChEBI
TriacontansaeureChEBI
Triacontoic acidChEBI
1-TriacontanoateGenerator
MelissateGenerator
MyricateGenerator
N-TriacontanoateGenerator
TriacontoateGenerator
Melissate aGenerator
Melissic acid,syntheticHMDB
Melissic acid Adb_source
N-triacontanoic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.3e-05 g/LALOGPS
logP10.31ALOGPS
logP12.48ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity141.5 m³·mol⁻¹ChemAxon
Polarizability64.42 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC30H60O2
IUPAC nametriacontanoic acid
InChI IdentifierInChI=1S/C30H60O2/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(31)32/h2-29H2,1H3,(H,31,32)
InChI KeyVHOCUJPBKOZGJD-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
Average Molecular Weight452.7962
Monoisotopic Molecular Weight452.459331164
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 ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 79.58%; H 13.36%; O 7.07%DFC
Melting PointMp 93.5-94°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)splash10-015a-3900010000-e892c2d5432327bf990fView in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-015a-3900010000-e892c2d5432327bf990fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7970000000-6db178486f3fa974c332View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05g0-9660020000-d10982c61d5001388d12View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000900000-b4248abbbdd241c889d3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4u-3446900000-00cbf492df37f7751e6bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-6984000000-aa8a2b9069aefdacebfdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-a332364d4a05f01d9248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zgi-1000900000-a0a44141ff63ef4ebcc9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9111200000-df42f5cb7b5c4cfb7fc8View in MoNA
ChemSpider ID10039
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID10471
Pubchem Substance IDNot Available
ChEBI ID31003
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30925
CRC / DFC (Dictionary of Food Compounds) IDCPC30-N:CPC30-N
EAFUS IDNot Available
Dr. Duke IDTRIACONTANOIC-ACID
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
MSDSNot Available
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).