ChemFOnt: Showing chemical card for Monoglutamyl folic acid (CFc000234382)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:05:12 UTC

Chemfont ID

CFc000234382

Molecule Identification

Common Name

Monoglutamyl folic acid

Definition

5-amino-1-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-oxoheptane-1,3,7-tricarboxylic acid belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units. Based on a literature review very few articles have been published on 5-amino-1-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-oxoheptane-1,3,7-tricarboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Amino-1-[(4-{[(4-hydroxy-2-imino-1,2-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-oxoheptane-1,3,7-tricarboxylate	Generator
Monoglutamyl folate	Generator

Chemical Formula

C₂₄H₂₆N₈O₉

Average Molecular Weight

570.519

Monoisotopic Molecular Weight

570.182274449

IUPAC Name

5-amino-1-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-oxoheptane-1,3,7-tricarboxylic acid

Traditional Name

5-amino-1-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-oxoheptane-1,3,7-tricarboxylic acid

CAS Registry Number

Not Available

SMILES

NC(CCC(O)=O)C(=O)C(CC(NC(=O)C1=CC=C(NCC2=CN=C3N=C(N)NC(=O)C3=N2)C=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C24H26N8O9/c25-14(5-6-16(33)34)18(35)13(22(38)39)7-15(23(40)41)30-20(36)10-1-3-11(4-2-10)27-8-12-9-28-19-17(29-12)21(37)32-24(26)31-19/h1-4,9,13-15,27H,5-8,25H2,(H,30,36)(H,33,34)(H,38,39)(H,40,41)(H3,26,28,31,32,37)

InChI Key

BHGFSXDBVBWAGV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as folic acids. These are heterocyclic compounds based on the 4-[(pteridin-6-ylmethyl)amino]benzoic acid skeleton conjugated with one or more L-glutamate units.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Folic acids

Alternative Parents

Substituents

Folic acid
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Hippuric acid
Hippuric acid or derivatives
Gamma amino acid or derivatives
Aminobenzoic acid or derivatives
Aminobenzamide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Phenylalkylamine
Aniline or substituted anilines
Benzoyl
Aralkylamine
Secondary aliphatic/aromatic amine
Pyrimidone
Beta-keto acid
Aminopyrimidine
Amino fatty acid
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Pyrimidine
Pyrazine
Keto acid
Beta-hydroxy ketone
Monocyclic benzene moiety
Heteroaromatic compound
Alpha-aminoketone
Amino acid
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.089 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-4.2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	289.38 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	139.93 m³·mol⁻¹	ChemAxon
Polarizability	55.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0254857

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Monoglutamyl folic acid (CFc000234382)

MOL for CFc000234382 (Monoglutamyl folic acid)

3D MOL for CFc000234382 (Monoglutamyl folic acid)

3D SDF for CFc000234382 (Monoglutamyl folic acid)

3D-SDF for CFc000234382 (Monoglutamyl folic acid)

PDB for CFc000234382 (Monoglutamyl folic acid)

3D PDB for CFc000234382 (Monoglutamyl folic acid)

SMILES for CFc000234382 (Monoglutamyl folic acid)

INCHI for CFc000234382 (Monoglutamyl folic acid)

Structure for CFc000234382 (Monoglutamyl folic acid)

3D Structure for CFc000234382 (Monoglutamyl folic acid)