ChemFOnt: Showing chemical card for D-Isoascorbic acid (CFc000335580)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:28:13 UTC

Chemfont ID

CFc000335580

Molecule Identification

Common Name

D-Isoascorbic acid

Definition

789

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ascorbate	Generator

Chemical Formula

C₆H₈O₆

Average Molecular Weight

176.1241

Monoisotopic Molecular Weight

176.032087988

IUPAC Name

5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

Traditional Name

C-level

CAS Registry Number

89-65-6

SMILES

OCC(O)C1OC(=O)C(O)=C1O

InChI Identifier

InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2

InChI Key

CIWBSHSKHKDKBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Enediol
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Odorless

Disposition

Source

Exogenous

Exogenous (FooDB: )

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	245 g/L	ALOGPS
logP	-1.6	ALOGPS
logP	-1.9	ChemAxon
logS	0.14	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.03 m³·mol⁻¹	ChemAxon
Polarizability	15.04 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

HMDB0251926

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001223

KNApSAcK ID

C00001179

Chemspider ID

10437567

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Vitamin C

METLIN ID

Not Available

PubChem Compound

54676860

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for D-Isoascorbic acid (CFc000335580)

MOL for CFc000335580 (D-Isoascorbic acid)

3D MOL for CFc000335580 (D-Isoascorbic acid)

3D SDF for CFc000335580 (D-Isoascorbic acid)

3D-SDF for CFc000335580 (D-Isoascorbic acid)

PDB for CFc000335580 (D-Isoascorbic acid)

3D PDB for CFc000335580 (D-Isoascorbic acid)

SMILES for CFc000335580 (D-Isoascorbic acid)

INCHI for CFc000335580 (D-Isoascorbic acid)

Structure for CFc000335580 (D-Isoascorbic acid)

3D Structure for CFc000335580 (D-Isoascorbic acid)