Showing Compound Sodium tartrate (FDB016909)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:43 UTC

Update date

2018-05-29 01:28:51 UTC

Primary ID

FDB016909

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium tartrate

Description

disodium 2,3-dihydroxybutanedioate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on disodium 2,3-dihydroxybutanedioate.

CAS Number

868-18-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Bisodium tartrate	biospider
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, disodium salt	biospider
Disodium 2,3-dihydroxybutanedioate, (R-(R,R))-	biospider
Disodium 2,3-dihydroxybutanedioic acid	Generator
Disodium l-(+)-tartrate	biospider
Disodium salt of l-(+)-tartaric acid	biospider
Disodium tartrate	biospider
E335	db_source
Limonade asepta	biospider
Natrium (RR)-tartrat	biospider

Showing 1 to 10 of 17 entries

Predicted Properties

Property	Value	Source
Water Solubility	779 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-1.8	ChemAxon
logS	0.6	ALOGPS
pKa (Strongest Acidic)	2.72	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	47.89 m³·mol⁻¹	ChemAxon
Polarizability	10.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H4Na2O6

IUPAC name

disodium 2,3-dihydroxybutanedioate

InChI Identifier

InChI=1S/C4H6O6.2Na/c5-1(3(7)8)2(6)4(9)10;;/h1-2,5-6H,(H,7,8)(H,9,10);;/q;2*+1/p-2

InChI Key

HELHAJAZNSDZJO-UHFFFAOYSA-L

Isomeric SMILES

[Na+].[Na+].OC(C(O)C([O-])=O)C([O-])=O

Average Molecular Weight

194.0505

Monoisotopic Molecular Weight

193.98032721

Classification

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Short-chain hydroxy acid
Fatty acid
Dicarboxylic acid or derivatives
Monosaccharide
1,2-diol
Carboxylic acid salt
Secondary alcohol
Carboxylic acid derivative
Organic alkali metal salt
Carboxylic acid
Organic oxygen compound
Organooxygen compound
Organic salt
Organic sodium salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	250 mg/mL	MERCK INDEX (1996)
Isoelectric point	Not Available
Mass Composition	C 24.76%; H 2.08%; Na 23.69%; O 49.47%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udl-0900000000-adf4558a5392b7db719a	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-9700000000-24204db5985ebb64d55c	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9500000000-f3a9c3a8d1ced010d837	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-89af6a89684a6e0b40a1	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-89af6a89684a6e0b40a1	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-89af6a89684a6e0b40a1	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

13355

Pubchem Substance ID

Not Available

ChEBI ID

31224

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

BTJ82-E:KTY65-T

EAFUS ID

3483

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1303591

SuperScent ID

Not Available

Wikipedia ID

Sodium_tartrate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium tartrate (FDB016909)

Structure for FDB016909 (Sodium tartrate)