ChemFOnt: Showing chemical card for 2,3-Dihydroxybutanedioic acid (CFc000040385)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:51 UTC

Chemfont ID

CFc000040385

Molecule Identification

Common Name

2,3-Dihydroxybutanedioic acid

Definition

822

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+)-Tartaric acid	ChEBI
(2R,3R)-Tartaric acid	ChEBI
(R,R)-Tartrate	ChEBI
2,3-Dihydroxysuccinic acid	ChEBI
L-Tartaric acid	ChEBI
Tartaric acid	ChEBI
(+)-Tartarate	Generator
(2R,3R)-Tartarate	Generator
(R,R)-Tartric acid	Generator
2,3-Dihydroxysuccinate	Generator
L-Tartarate	Generator
Tartarate	Generator
Meso-tartarate	Generator
2,3-Dihydroxybutanedioate	Generator
Calcium tartrate tetrahydrate	MeSH
Sodium potassium tartrate	MeSH
Tartaric acid, (r,s)-isomer	MeSH
Tartaric acid, (R-(r,r))-isomer	MeSH
Tartaric acid, ammonium sodium salt, (1:1:1) salt, (r,r)-(+-)-isomer	MeSH
MN(III) tartrate	MeSH
Ammonium tartrate	MeSH
Tartaric acid, calcium salt, (R-r,r)-isomer	MeSH
Tartrate	MeSH
Sodium tartrate	MeSH
Tartaric acid, ((r,r)-(+-))-isomer	MeSH
Tartaric acid, (S-(r,r))-isomer	MeSH
Tartaric acid, monoammonium salt, (R-(r,r))-isomer	MeSH
(R,r)-(+-)-2,3-dihydroxybutanedioic acid, monoammonium monosodium salt	MeSH
Aluminum tartrate	MeSH
Calcium tartrate	MeSH
Potassium tartrate	MeSH
Seignette salt	MeSH
Sodium ammonium tartrate	MeSH
Stannous tartrate	MeSH

Chemical Formula

C₄H₆O₆

Average Molecular Weight

150.0868

Monoisotopic Molecular Weight

150.016437924

IUPAC Name

2,3-dihydroxybutanedioic acid

Traditional Name

(.+-.)-tartaric acid

CAS Registry Number

87-69-4

SMILES

OC(C(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)

InChI Key

FEWJPZIEWOKRBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar acids and derivatives

Alternative Parents

Substituents

Sugar acid
Short-chain hydroxy acid
Beta-hydroxy acid
Fatty acid
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Alpha-hydroxy acid
Secondary alcohol
1,2-diol
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tetraric acid (CHEBI:15674 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0059916)

Food

Fruit

Tropical fruit

Tamarind (FooDB: FOOD00180)

Berry

Common grape (FooDB: FOOD00204)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	161 g/L	ALOGPS
logP	-1.3	ALOGPS
logP	-1.8	ChemAxon
logS	0.03	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	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.21 m³·mol⁻¹	ChemAxon
Polarizability	11.61 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

External Links

HMDB ID

HMDB0059916

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00001206

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tartaric_Acid

METLIN ID

Not Available

PubChem Compound

875

PDB ID

Not Available

ChEBI ID

15674

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,3-Dihydroxybutanedioic acid (CFc000040385)

MOL for CFc000040385 (2,3-Dihydroxybutanedioic acid)

3D MOL for CFc000040385 (2,3-Dihydroxybutanedioic acid)

3D SDF for CFc000040385 (2,3-Dihydroxybutanedioic acid)

3D-SDF for CFc000040385 (2,3-Dihydroxybutanedioic acid)

PDB for CFc000040385 (2,3-Dihydroxybutanedioic acid)

3D PDB for CFc000040385 (2,3-Dihydroxybutanedioic acid)

SMILES for CFc000040385 (2,3-Dihydroxybutanedioic acid)

INCHI for CFc000040385 (2,3-Dihydroxybutanedioic acid)

Structure for CFc000040385 (2,3-Dihydroxybutanedioic acid)

3D Structure for CFc000040385 (2,3-Dihydroxybutanedioic acid)