Showing metabocard for Hexaglutamyl folate (BMDB0006563)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:23:25 UTC
Update Date2020-04-22 15:17:52 UTC
BMDB IDBMDB0006563
Secondary Accession Numbers
  • BMDB06563
Metabolite Identification
Common NameHexaglutamyl folate
DescriptionHexaglutamyl folate belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on Hexaglutamyl folate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hexaglutamyl folic acidGenerator
Hexaglutamate folateHMDB
N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-g-glutamyl-L-g-glutamyl-L-g-glutamyl-L-g-glutamyl-L-g-glutamyl-L-glutamic acidHMDB
N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acidHMDB
N-[N-[N-[N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-g-glutamyl]-L-g-glutamyl]-L-g-glutamyl]-L-g-glutamyl]-L-g-glutamyl]-L-glutamic acidHMDB
N-[N-[N-[N-[N-[N-[4-[[(2-amino-1,4-dihydro-4-oxo-6-Pteridinyl)methyl]amino]benzoyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-gamma-glutamyl]-L-glutamic acidHMDB
Pteglu6HMDB
Pteroyl-g-hexaglutamateHMDB
Pteroyl-gamma-hexaglutamateHMDB
Pteroylhexaglutamic acidHMDB
(2S,7R,11S)-2,11-Diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{n-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioateGenerator, HMDB
Chemical FormulaC44H54N12O21
Average Molecular Weight1086.9674
Monoisotopic Molecular Weight1086.35264685
IUPAC Name(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
Traditional Name(2S,7R,11S)-2,11-diamino-6-[(4S)-4-amino-4-carboxybutanoyl]-7-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido}-7-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-6-(carboxymethyl)-5,8-dioxododecanedioic acid
CAS Registry Number35409-55-3
SMILES
N[C@@H](CCC(=O)OC(=O)[C@](N(C(=O)CC[C@H](N)C(O)=O)C(=O)C1=CC=C(NCC2=CN=C3NC(N)=NC(=O)C3=N2)C=C1)(C(=O)CC[C@H](N)C(O)=O)C(CC(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)CC[C@H](N)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C44H54N12O21/c45-21(36(66)67)5-10-26(57)43(15-30(61)62,27(58)11-6-22(46)37(68)69)44(28(59)12-7-23(47)38(70)71,41(76)77-31(63)14-9-25(49)40(74)75)56(29(60)13-8-24(48)39(72)73)35(65)18-1-3-19(4-2-18)51-16-20-17-52-33-32(53-20)34(64)55-42(50)54-33/h1-4,17,21-25,51H,5-16,45-49H2,(H,61,62)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)(H3,50,52,54,55,64)/t21-,22-,23-,24-,25-,44+/m0/s1
InChI KeyFWAQAOUHULVCBP-HCVVFSGQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as glutamine and derivatives. Glutamine and derivatives are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamine and derivatives
Alternative Parents
Substituents
  • Glutamine or derivatives
  • Glutamic acid or derivatives
  • Hippuric acid or derivatives
  • Pterin
  • Alpha-amino acid
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Pteridine
  • L-alpha-amino acid
  • Benzoic acid or derivatives
  • Benzoyl
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Gamma-keto acid
  • Aminopyrimidine
  • Aralkylamine
  • Beta-keto acid
  • Amino fatty acid
  • Pyrimidone
  • Secondary aliphatic/aromatic amine
  • Gamma-aminoketone
  • Pyrimidine
  • Pyrazine
  • Benzenoid
  • Fatty acyl
  • Monocyclic benzene moiety
  • Keto acid
  • N-acyl-amine
  • Carboxylic acid imide, n-substituted
  • Heteroaromatic compound
  • Carboxylic acid anhydride
  • Carboxylic acid imide
  • Dicarboximide
  • Vinylogous amide
  • Ketone
  • Amino acid
  • Secondary amine
  • Carboxylic acid
  • Azacycle
  • Organoheterocyclic compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-8.8ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
pKa (Strongest Basic)9.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count31ChemAxon
Hydrogen Donor Count14ChemAxon
Polar Surface Area591.15 ŲChemAxon
Rotatable Bond Count34ChemAxon
Refractivity252.39 m³·mol⁻¹ChemAxon
Polarizability102.78 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0g4m-9100000003-15476a59d2389d71c70bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-5300000019-6661c8b1823b69eb1e01View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01ta-8830000019-35fa3750a0cf421648edView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00or-9600000014-c457633361b67fb7f98cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-069c-8300000039-89e8ab9fb8aab17abe41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-5600001529-fcfb845bf09065280726View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00ri-9000001000-c26a4c955d3cb316874fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01xt-8000000009-f76fae5536125ad046daView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-5413000009-ad2947564427152d302aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-3000000009-4236dc77cfea70e2a3d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-044l-9200100007-cc10ed0f30c954556c9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6090201012-0ce0a1c6ecafd105e22bView in MoNA
1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Not AvailableView in JSpectraViewer
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0006563
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023974
KNApSAcK IDNot Available
Chemspider ID148400
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG ID2304197
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound169691
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceD'Ari, Linda; Rabinowitz, Jesse C. Synthesis of folylpolyglutamates. Methods in Enzymology (1985), 113(Glutamate, Glutamine, Glutathione, Relat. Compd.), 169-82.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available