ContaminantDB: SODIUM ASCORBATE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:26:13 UTC

Update Date

2016-11-09 01:09:56 UTC

Accession Number

CHEM007488

Identification

Common Name

SODIUM ASCORBATE

Class

Small Molecule

Description

An organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of sodium ascorbate by a sodium ion.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ascorbate de sodium	ChEBI
Ascorbic acid sodium salt	ChEBI
L-Ascorbic acid sodium salt	ChEBI
L-Ascorbic acid, monosodium salt	ChEBI
Monosodium L-ascorbate	ChEBI
Natrii ascorbas	ChEBI
Sodium L-ascorbate	ChEBI
Vitamin C sodium	ChEBI
Vitamin C, sodium salt	ChEBI
Ascorbic acid de sodium	Generator
Ascorbate sodium salt	Generator
L-Ascorbate sodium salt	Generator
L-Ascorbate, monosodium salt	Generator
Monosodium L-ascorbic acid	Generator
Sodium L-ascorbic acid	Generator
Sodium ascorbic acid	Generator
Ascorbic acid	MeSH
Vitamin C	MeSH
L-Ascorbic acid	MeSH
Ascorbate, ferrous	MeSH
Acid, L-ascorbic	MeSH
L Ascorbic acid	MeSH
Ascorbic acid, monosodium salt	MeSH
Ascorbate, magnesium	MeSH
Magnesium di-L-ascorbate	MeSH
Ferrous ascorbate	MeSH
Magnesium ascorbicum	MeSH
Magnorbin	MeSH
Magnesium ascorbate	MeSH
Magnesium di L ascorbate	MeSH
Acid, ascorbic	MeSH
Ascorbate, sodium	MeSH
Hybrin	MeSH
Di-L-ascorbate, magnesium	MeSH

Chemical Formula

C₆H₇NaO₆

Average Molecular Mass

198.106 g/mol

Monoisotopic Mass

198.014 g/mol

CAS Registry Number

134-03-2

IUPAC Name

sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2,5-dihydrofuran-3-olate

Traditional Name

sodium vitamin-C

SMILES

[Na+].[H][C@](O)(CO)[C@@]1([H])OC(=O)C(O)=C1[O-]

InChI Identifier

InChI=1S/C6H8O6.Na/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+1/p-1/t2-,5+;/m0./s1

InChI Key

PPASLZSBLFJQEF-RXSVEWSESA-M

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	625 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	0.5	ALOGPS
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	110.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.58 m³·mol⁻¹	ChemAxon
Polarizability	14.52 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a59-2900000000-fc141e488ccca1c10129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9600000000-b363c6437b12a3c96bac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9100000000-acc06a606890c609db0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0901-0900000000-9f46f385650effd1d8ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0bt9-2900000000-740e9f520cbcceca4418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9300000000-9b48f07c8a81eebb9aa7	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

DBSALT001764

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

Sodium_ascorbate

Chemspider ID

Not Available

ChEBI ID

113451

PubChem Compound ID

23667548

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=26386330

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=26755225

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=26818978

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=27011749

SODIUM ASCORBATE (CHEM007488)

Structure for CHEM007488: SODIUM ASCORBATE