Showing metabocard for 5-Methyltetrahydropteroylpentaglutamate (BMDB0002148)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:51:43 UTC
Update Date2020-04-22 15:09:54 UTC
BMDB IDBMDB0002148
Secondary Accession Numbers
  • BMDB02148
Metabolite Identification
Common Name5-Methyltetrahydropteroylpentaglutamate
Description5-Methyltetrahydropteroylpentaglutamate belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) . Based on a literature review very few articles have been published on 5-Methyltetrahydropteroylpentaglutamate.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5-Methyltetrahydropteroylpentaglutamic acidGenerator
5-Me-THF(glu)5HMDB, MeSH
(2S,6R,11S)-2,11-Diamino-6-{n-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(4-hydroxy-2-imino-5-methyl-1,2,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioateGenerator, HMDB
5-MethyltetrahydropteroylpentaglutamateMeSH
Chemical FormulaC40H53N11O18
Average Molecular Weight975.9117
Monoisotopic Molecular Weight975.357003947
IUPAC Name(2S,6R,11S)-2,11-diamino-6-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioic acid
Traditional Name(2S,6R,11S)-2,11-diamino-6-{N-[(4S)-4-amino-4-carboxybutanoyl]-1-(4-{[(2-amino-5-methyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido}-6-({[(4S)-4-amino-4-carboxybutanoyl]oxy}carbonyl)-7-(carboxymethyl)-5,8-dioxododecanedioic acid
CAS Registry Number39555-46-9
SMILES
CN1C(CNC2=CC=C(C=C2)C(=O)N(C(=O)CC[C@H](N)C(O)=O)[C@](C(CC(O)=O)C(=O)CC[C@H](N)C(O)=O)(C(=O)CC[C@H](N)C(O)=O)C(=O)OC(=O)CC[C@H](N)C(O)=O)CNC2=C1C(=O)N=C(N)N2
InChI Identifier
InChI=1S/C40H53N11O18/c1-50-19(16-47-31-30(50)32(58)49-39(45)48-31)15-46-18-4-2-17(3-5-18)33(59)51(27(54)12-8-23(43)36(64)65)40(26(53)11-7-22(42)35(62)63,38(68)69-29(57)13-9-24(44)37(66)67)20(14-28(55)56)25(52)10-6-21(41)34(60)61/h2-5,19-24,46H,6-16,41-44H2,1H3,(H,55,56)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H4,45,47,48,49,58)/t19?,20?,21-,22-,23-,24-,40+/m0/s1
InChI KeyWNRFVFOPCUPRFK-JPUKBXPDSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetrahydrofolic acids and derivatives. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit (or a derivative thereof) .
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPteridines and derivatives
Sub ClassPterins and derivatives
Direct ParentTetrahydrofolic acids and derivatives
Alternative Parents
Substituents
  • Tetrahydrofolic acid or derivatives
  • N-epsilon-acetyl-lysine
  • Glutamic acid or derivatives
  • Glutamine or derivatives
  • Hippuric acid or derivatives
  • Aminobenzamide
  • Aminobenzoic acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Benzoic acid or derivatives
  • Phenylalkylamine
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Gamma-keto acid
  • Tertiary aliphatic/aromatic amine
  • Benzoyl
  • Beta-keto acid
  • Secondary aliphatic/aromatic amine
  • Amino fatty acid
  • Aminopyrimidine
  • Pyrimidone
  • Monocyclic benzene moiety
  • Fatty acyl
  • Gamma-aminoketone
  • Benzenoid
  • Keto acid
  • N-acyl-amine
  • Carboxylic acid imide, n-substituted
  • Pyrimidine
  • Heteroaromatic compound
  • Carboxylic acid anhydride
  • Carboxylic acid imide
  • Dicarboximide
  • Vinylogous amide
  • Amino acid
  • Tertiary amine
  • Ketone
  • Amino acid or derivatives
  • Carboxylic acid derivative
  • Azacycle
  • Secondary amine
  • Carboxylic acid
  • Primary amine
  • Carbonyl group
  • Organic oxygen compound
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • 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-2.8ALOGPS
logP-11ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)0.91ChemAxon
pKa (Strongest Basic)9.43ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count27ChemAxon
Hydrogen Donor Count13ChemAxon
Polar Surface Area500.25 ŲChemAxon
Rotatable Bond Count29ChemAxon
Refractivity239.65 m³·mol⁻¹ChemAxon
Polarizability92.65 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, Positivesplash10-08gl-0100000039-930a03477a4fe33fbb64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0300000297-497688921556b1c214d4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0536-2901000275-6a5063edcd640edb0ce8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05di-0100001439-1f1e758c817a4d971992View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0200003986-091f34b697cacc517a9bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-1500004394-8e1e83060935081d5916View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-0100000179-420060190aa72656dde9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-2600100594-642a9e6d84e42e4bdc53View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dl-9411100111-cb12f34937f5f87d8379View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-08i0-0001000009-f3c59e6e1b45377dcd32View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000000059-cf6c4fbe37f3e45a9fc6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0540-6403000191-27a40fec451f8f5651eaView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0002148
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022868
KNApSAcK IDNot Available
Chemspider ID168178
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6511
PubChem Compound193793
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available