ContaminantDB: ERYTHORBIC ACID

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:03:23 UTC

Update Date

2016-10-28 10:02:24 UTC

Accession Number

CHEM005533

Identification

Common Name

ERYTHORBIC ACID

Class

Small Molecule

Description

Contaminant Sources

Cosmetic Chemicals
EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Araboascorbic acid	ChEBI
D-Araboascorbic acid	ChEBI
D-Erythorbic acid	ChEBI
D-Erythro-hex-2-enonic acid gamma-lactone	ChEBI
Erythorbic acid	ChEBI
Isoascorbic acid	ChEBI
Isovitamin C	ChEBI
Araboascorbate	Generator
D-Araboascorbate	Generator
D-Erythorbate	Generator
D-Erythro-hex-2-enonate g-lactone	Generator
D-Erythro-hex-2-enonate gamma-lactone	Generator
D-Erythro-hex-2-enonate γ-lactone	Generator
D-Erythro-hex-2-enonic acid g-lactone	Generator
D-Erythro-hex-2-enonic acid γ-lactone	Generator
Erythorbate	Generator
Isoascorbate	Generator
D-Isoascorbate	Generator
Erythroascorbic acid	MeSH
Isoascorbic acid, monosodium salt	MeSH
Isoascorbic acid, disodium salt	MeSH
Isoascorbic acid, sodium salt	MeSH
Sodium erythorbate	MeSH

Chemical Formula

C₆H₈O₆

Average Molecular Mass

176.124 g/mol

Monoisotopic Mass

176.032 g/mol

CAS Registry Number

89-65-6

IUPAC Name

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

Traditional Name

erythorbic acid

SMILES

[H][C@@](O)(CO)[C@@]1([H])OC(=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/t2-,5-/m1/s1

InChI Key

CIWBSHSKHKDKBQ-DUZGATOHSA-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

ascorbic acid (CHEBI:51438 )

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	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	14.92 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (4 TMS)	splash10-001i-1948000000-9da181200237e03e20b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0kdi-2900000000-f05a720e6e6361c97e5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bvl-5900000000-6ca3f37a74403d8495c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9100000000-5625440c512f60760fdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0o90-2900000000-b7c897849334927f5bf5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bvi-4900000000-1f1fa10e7e06a79c028a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08fu-9300000000-b98375c0cd3a54b61ef7	Spectrum

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

Not Available

FooDB ID

Not Available

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

Erythorbic acid

Chemspider ID

Not Available

ChEBI ID

51438

PubChem Compound ID

54675810

Kegg Compound ID

C20364

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

ERYTHORBIC ACID (CHEM005533)

Structure for CHEM005533: ERYTHORBIC ACID