ChemFOnt: Showing chemical card for Ethanol and folate (CFc000231537)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:59:59 UTC

Chemfont ID

CFc000231537

Molecule Identification

Common Name

Ethanol and folate

Definition

Ethanol and folate belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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 a significant number of articles have been published on Ethanol and folate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethanol and folic acid	Generator

Chemical Formula

C₂₁H₂₃N₇O₆

Average Molecular Weight

469.458

Monoisotopic Molecular Weight

469.170981489

IUPAC Name

2-[(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-5-ethoxy-5-oxopentanoic acid

Traditional Name

2-[(4-{[(2-amino-4-oxo-3H-pteridin-6-yl)methyl]amino}phenyl)formamido]-5-ethoxy-5-oxopentanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H23N7O6/c1-2-34-15(29)8-7-14(20(32)33)26-18(30)11-3-5-12(6-4-11)23-9-13-10-24-17-16(25-13)19(31)28-21(22)27-17/h3-6,10,14,23H,2,7-9H2,1H3,(H,26,30)(H,32,33)(H3,22,24,27,28,31)

InChI Key

MRPSQXGBPTZNAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Hippuric acid or derivatives
Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Pterin
Aminobenzamide
Aminobenzoic acid or derivatives
Pteridine
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenylalkylamine
Aniline or substituted anilines
Fatty acid ester
Hydroxypyrimidine
Aralkylamine
Secondary aliphatic/aromatic amine
Dicarboxylic acid or derivatives
Benzenoid
Monocyclic benzene moiety
Fatty acyl
Pyrazine
Pyrimidine
Heteroaromatic compound
Amino acid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Azacycle
Carboxylic acid
Organoheterocyclic compound
Secondary amine
Organic oxygen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organooxygen compound
Organic nitrogen compound
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	0.049 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-0.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.65	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	197.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	120.96 m³·mol⁻¹	ChemAxon
Polarizability	47.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252006

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

54087671

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Ethanol and folate (CFc000231537)

MOL for CFc000231537 (Ethanol and folate)

3D MOL for CFc000231537 (Ethanol and folate)

3D SDF for CFc000231537 (Ethanol and folate)

3D-SDF for CFc000231537 (Ethanol and folate)

PDB for CFc000231537 (Ethanol and folate)

3D PDB for CFc000231537 (Ethanol and folate)

SMILES for CFc000231537 (Ethanol and folate)

INCHI for CFc000231537 (Ethanol and folate)

Structure for CFc000231537 (Ethanol and folate)

3D Structure for CFc000231537 (Ethanol and folate)