Record Information
Version1.0
Creation date2011-09-21 00:37:05 UTC
Update date2015-07-21 06:57:57 UTC
Primary IDFDB023937
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePentaglutamyl folate
DescriptionPentaglutamyl folate 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. Pentaglutamyl folate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make pentaglutamyl folate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pentaglutamyl folate.
CAS Number33611-85-7
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP-0.85ALOGPS
logP-4ChemAxon
logS-3.9ALOGPS
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
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC39H47N11O18
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
InChI IdentifierInChI=1S/C39H47N11O18/c40-39-49-31-30(33(58)50-39)43-19(16-42-31)15-41-18-3-1-17(2-4-18)32(57)48-24(38(67)68)8-13-28(54)46-22(36(63)64)6-11-26(52)44-20(34(59)60)5-10-25(51)45-21(35(61)62)7-12-27(53)47-23(37(65)66)9-14-29(55)56/h1-4,16,20-24,41H,5-15H2,(H,44,52)(H,45,51)(H,46,54)(H,47,53)(H,48,57)(H,55,56)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H3,40,42,49,50,58)/t20-,21-,22-,23-,24-/m0/s1
InChI KeyIVSPPVMFGMVDLI-LSBAASHUSA-N
Isomeric SMILESNC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)=CN=C2N1
Average Molecular Weight957.8534
Monoisotopic Molecular Weight957.310053755
Classification
Description 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
Substituents
  • 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
Ontology
Disposition

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0431110039-e82a50f173284b80a45f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-02di-0963210033-01459563f40d3517348e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-0941100011-ccbdbe9ecaa74488d6882017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01pc-0000000039-1226142101fca20be81a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01p6-0221110189-729e1c148185d2c436732017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01r7-3921111133-9f8b512532cf0d55c3bd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00kf-0000100095-1e0c913231216a48125f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0v03-0920121156-7a714a82fcd8fed3095d2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1921010100-9b60f3d631c5366cedd92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0005-0190220007-5a44a0d972612308502d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015c-0763121924-d0d3b73ee8f9f735f4412021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004j-0952000100-2f3e2230c16288b1ec0a2021-09-23View Spectrum
NMRNot Available
ChemSpider ID66096
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID73374
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB06487
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG ID2304239
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH 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
Processing...
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