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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:52 UTC
Update Date2022-03-07 02:52:45 UTC
HMDB IDHMDB0030925
Secondary Accession Numbers
  • HMDB30925
Metabolite Identification
Common NameMelissic acid A
DescriptionMelissic acid A, also known as melissate or CH3-[CH2]28-COOH, 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 small amount of articles have been published on Melissic acid A.
Structure
Data?1563862058
Synonyms
ValueSource
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
Triacontanoic acidPhytoBank
FA(30:0)PhytoBank
Chemical FormulaC30H60O2
Average Molecular Weight452.7962
Monoisotopic Molecular Weight452.459331164
IUPAC Nametriacontanoic acid
Traditional Nametriacontanoic acid
CAS Registry Number506-50-3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point93.5 - 94 °CNot Available
Boiling Point441.40 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5.4e-09 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP14.590 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+223.70131661259
DarkChem[M-H]-222.76231661259
DeepCCS[M+H]+214.31730932474
DeepCCS[M-H]-211.76630932474
DeepCCS[M-2H]-244.96930932474
DeepCCS[M+Na]+220.6630932474
AllCCS[M+H]+238.932859911
AllCCS[M+H-H2O]+237.232859911
AllCCS[M+NH4]+240.532859911
AllCCS[M+Na]+240.932859911
AllCCS[M-H]-217.932859911
AllCCS[M+Na-2H]-221.132859911
AllCCS[M+HCOO]-224.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Melissic acid ACCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O4631.0Standard polar33892256
Melissic acid ACCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O3259.6Standard non polar33892256
Melissic acid ACCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O3367.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Melissic acid A,1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C3425.5Semi standard non polar33892256
Melissic acid A,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C3697.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Melissic acid A GC-MS (1 TMS)splash10-015a-3900010000-e892c2d5432327bf990f2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Melissic acid A GC-MS (Non-derivatized)splash10-015a-3900010000-e892c2d5432327bf990f2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melissic acid A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-7970000000-6db178486f3fa974c3322017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melissic acid A GC-MS (1 TMS) - 70eV, Positivesplash10-05g0-9660020000-d10982c61d5001388d122017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Melissic acid A GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 10V, Positive-QTOFsplash10-000i-0000900000-b4248abbbdd241c889d32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 20V, Positive-QTOFsplash10-0a4u-3446900000-00cbf492df37f7751e6b2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 40V, Positive-QTOFsplash10-0006-6984000000-aa8a2b9069aefdacebfd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 10V, Negative-QTOFsplash10-0udi-0000900000-a332364d4a05f01d92482015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 20V, Negative-QTOFsplash10-0zgi-1000900000-a0a44141ff63ef4ebcc92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 40V, Negative-QTOFsplash10-0a4l-9111200000-df42f5cb7b5c4cfb7fc82015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 10V, Positive-QTOFsplash10-0udr-2001900000-9f8b0d00383e4d26544a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 20V, Positive-QTOFsplash10-052r-9007800000-2f0bc94834eac74fd4572021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 40V, Positive-QTOFsplash10-0a4l-9000000000-7ea23ffcdf5a82d045ed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 10V, Negative-QTOFsplash10-0udi-0000900000-e213a4ce98c0999b3c222021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 20V, Negative-QTOFsplash10-0ue9-1000900000-1025060e3536ad5e12d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Melissic acid A 40V, Negative-QTOFsplash10-0006-9001200000-3402ee38f44c23aec6d92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002893
KNApSAcK IDC00051531
Chemspider ID10039
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10471
PDB IDNot Available
ChEBI ID31003
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1291721
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.