ChemFOnt: Showing chemical card for 2-C-Methyl-D-erythrono-1,4-lactone (CFc000334281)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:15:15 UTC

Chemfont ID

CFc000334281

Molecule Identification

Common Name

2-C-Methyl-D-erythrono-1,4-lactone

Definition

2-c-methyl-1,4-erythrono-d-lactone is a member of the class of compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 2-c-methyl-1,4-erythrono-d-lactone is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-c-methyl-1,4-erythrono-d-lactone can be found in green bean, pulses, tea, and yellow wax bean, which makes 2-c-methyl-1,4-erythrono-d-lactone a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₈O₄

Average Molecular Weight

132.1146

Monoisotopic Molecular Weight

132.042258744

IUPAC Name

3,4-dihydroxy-3-methyloxolan-2-one

Traditional Name

3,4-dihydroxy-3-methyloxolan-2-one

CAS Registry Number

18465-71-9

SMILES

CC1(O)C(O)COC1=O

InChI Identifier

InChI=1S/C5H8O4/c1-5(8)3(6)2-9-4(5)7/h3,6,8H,2H2,1H3

InChI Key

OHTGZAWPVDWARE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0029884)

Food

Cereal and cereal product

Cereal

Rice (FooDB: FOOD00125)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	836 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.1	ChemAxon
logS	0.8	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	27.57 m³·mol⁻¹	ChemAxon
Polarizability	11.64 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029884

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001119

KNApSAcK ID

Not Available

Chemspider ID

9643928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11469098

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-C-Methyl-D-erythrono-1,4-lactone (CFc000334281)

MOL for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

3D MOL for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

3D SDF for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

3D-SDF for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

PDB for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

3D PDB for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

SMILES for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

INCHI for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

Structure for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)

3D Structure for CFc000334281 (2-C-Methyl-D-erythrono-1,4-lactone)