ContaminantDB: 5,10-methylenetetrahydrofolate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-27 01:48:38 UTC

Update Date

2016-11-09 01:22:36 UTC

Accession Number

CHEM042059

Identification

Common Name

5,10-methylenetetrahydrofolate

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Carboxy-4-[(4-{3-imino-1-oxido-3H,4H,5H,6H,6ah,7H,8H,9H-imidazo[1,5-F]pteridin-8-yl}phenyl)formamido]butanoic acid	Generator
5,10-Methylenetetrahydrofolic acid	Generator

Chemical Formula

C₂₀H₂₁N₇O₆

Average Molecular Mass

455.432 g/mol

Monoisotopic Mass

455.156 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-[(4-{3-amino-1-oxo-1H,2H,5H,6H,6aH,7H,8H,9H-imidazolidino[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioate

Traditional Name

2-[(4-{3-amino-1-oxo-2H,5H,6H,6aH,7H,9H-imidazolidino[1,5-f]pteridin-8-yl}phenyl)formamido]pentanedioate

SMILES

NC1=NC2=C(N3CN(CC3CN2)C2=CC=C(C=C2)C(=O)NC(CCC([O-])=O)C([O-])=O)C(=O)N1

InChI Identifier

InChI=1S/C20H23N7O6/c21-20-24-16-15(18(31)25-20)27-9-26(8-12(27)7-22-16)11-3-1-10(2-4-11)17(30)23-13(19(32)33)5-6-14(28)29/h1-4,12-13H,5-9H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/p-2

InChI Key

QYNUQALWYRSVHF-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetrahydrofolic acids. These are heterocyclic compounds based on the 5,6,7,8-tetrahydropteroic acid skeleton conjugated with at least one L-glutamic acid unit.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pteridines and derivatives

Sub Class

Pterins and derivatives

Direct Parent

Tetrahydrofolic acids

Alternative Parents

Substituents

Tetrahydrofolic acid
Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric acid
Hippuric acid or derivatives
Phenylimidazolidine
Alpha-amino acid or derivatives
Imidazopyrazine
Benzamide
Benzoic acid or derivatives
Benzoyl
Dialkylarylamine
Aniline or substituted anilines
Aminopyrimidine
Pyrimidone
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyrimidine
Benzenoid
Vinylogous amide
Heteroaromatic compound
Imidazolidine
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Organic oxygen compound
Amine
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a 5,10-methylene-tetrahydrofolate (METHYLENE-THF )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.35 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.61	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	1.66	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	195.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	145.63 m³·mol⁻¹	ChemAxon
Polarizability	45.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0304209

FooDB ID

FDB030554

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8131243

ChEBI ID

Not Available

PubChem Compound ID

9955633

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

5,10-methylenetetrahydrofolate (CHEM042059)

Structure for CHEM042059: 5,10-methylenetetrahydrofolate