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Record Information
StatusExpected but not Quantified
Creation Date2007-05-23 11:45:37 UTC
Update Date2019-07-23 05:47:23 UTC
Secondary Accession Numbers
  • HMDB06487
Metabolite Identification
Common NamePentaglutamyl folate
DescriptionPentaglutamyl folate is a naturally occurring form of folic acid. Naturally occurring folates exist in multiple forms, differing in pteridine ring structure and number of glutamate residues. (PMID: 10702529 ). Low methionine synthase activity for whatever reason (metabolic or dietary) may lead to an increase in the relative abundance of Pentaglutamyl folate. (PMID: 10329020 ).
Pteroylpentaglutamic acidHMDB
Chemical FormulaC39H47N11O18
Average Molecular Weight957.8534
Monoisotopic Molecular Weight957.310053755
IUPAC Name(2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
Traditional Name(2S)-2-[(4S)-4-[(4S)-4-[(4S)-4-[(4S)-4-[(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid
CAS Registry Number33611-85-7
InChI Identifier
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
  • Alpha-oligopeptide
  • Hexacarboxylic acid or derivatives
  • Gamma-glutamyl alpha-amino acid
  • Glutamic acid or derivatives
  • Glutamine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Hippuric acid
  • Hippuric acid or derivatives
  • N-acyl-l-alpha-amino acid
  • Pterin
  • Alpha-amino acid or derivatives
  • Pteridine
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzamide
  • Benzoyl
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Secondary aliphatic/aromatic amine
  • Pyrimidone
  • Aminopyrimidine
  • Aralkylamine
  • Benzenoid
  • Pyrimidine
  • Pyrazine
  • Monocyclic benzene moiety
  • Fatty amide
  • N-acyl-amine
  • Fatty acyl
  • Vinylogous amide
  • Heteroaromatic compound
  • Amino acid or derivatives
  • Secondary carboxylic acid amide
  • Amino acid
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid
  • Organic nitrogen compound
  • Amine
  • Primary amine
  • Organic oxide
  • Organonitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available


Biological location:

Physical Properties
Experimental Properties
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
Water Solubility0.12 g/LALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count24ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area474.59 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity223.36 m³·mol⁻¹ChemAxon
Polarizability91.54 ųChemAxon
Number of Rings3ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0431110039-e82a50f173284b80a45fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02di-0963210033-01459563f40d3517348eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0941100011-ccbdbe9ecaa74488d688JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pc-0000000039-1226142101fca20be81aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p6-0221110189-729e1c148185d2c43673JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r7-3921111133-9f8b512532cf0d55c3bdJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Mitochondria
  • Lysosome
Biospecimen LocationsNot Available
Tissue LocationsNot Available
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
FoodDB IDFDB023937
KNApSAcK IDNot Available
Chemspider ID66096
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2304239
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73374
PDB IDNot Available
ChEBI IDNot Available
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Bagley PJ, Selhub J: Analysis of folate form distribution by affinity followed by reversed- phase chromatography with electrical detection. Clin Chem. 2000 Mar;46(3):404-11. [PubMed:10702529 ]
  2. Lucock MD, Daskalakis I, Schorah CJ, Lumb CH, Oliver M, Devitt H, Wild J, Dowell AC, Levene MI: Folate-homocysteine interrelations: potential new markers of folate status. Mol Genet Metab. 1999 May;67(1):23-35. [PubMed:10329020 ]