ChemFOnt: Showing chemical card for Isopropyl tartaric acid (CFc000281864)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:40 UTC

Chemfont ID

CFc000281864

Molecule Identification

Common Name

Isopropyl tartaric acid

Definition

Isopropyl tartaric acid belongs to beta hydroxy acids and derivatives class of compounds. Those are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Isopropyl tartaric acid is soluble (in water) and a weakly acidic compound (based on its pKa). Isopropyl tartaric acid can be found in oat, which makes isopropyl tartaric acid a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2R,3R)-2,3-Dihydroxy-4-oxo-4-(propan-2-yloxy)butanoate	Generator
Isopropyl tartarate	Generator

Chemical Formula

C₇H₁₂O₆

Average Molecular Weight

192.167

Monoisotopic Molecular Weight

192.063388106

IUPAC Name

(2R,3R)-2,3-dihydroxy-4-oxo-4-(propan-2-yloxy)butanoic acid

Traditional Name

(2R,3R)-2,3-dihydroxy-4-isopropoxy-4-oxobutanoic acid

CAS Registry Number

None

SMILES

[H][C@](O)(C(O)=O)[C@@]([H])(O)C(=O)OC(C)C

InChI Identifier

InChI=1S/C7H12O6/c1-3(2)13-7(12)5(9)4(8)6(10)11/h3-5,8-9H,1-2H3,(H,10,11)/t4-,5-/m1/s1

InChI Key

SSZYZSRPAKZEIB-RFZPGFLSSA-N

Chemical Taxonomy

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302348)

Food

Cereal and cereal product

Cereal

Oat (FooDB: FOOD00022)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	112 g/L	ALOGPS
logP	-0.79	ALOGPS
logP	-0.91	ChemAxon
logS	-0.23	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	40.15 m³·mol⁻¹	ChemAxon
Polarizability	17.67 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

HMDB0302348

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004227

KNApSAcK ID

Not Available

Chemspider ID

48062068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Isopropyl tartaric acid (CFc000281864)

MOL for CFc000281864 (Isopropyl tartaric acid)

3D MOL for CFc000281864 (Isopropyl tartaric acid)

3D SDF for CFc000281864 (Isopropyl tartaric acid)

3D-SDF for CFc000281864 (Isopropyl tartaric acid)

PDB for CFc000281864 (Isopropyl tartaric acid)

3D PDB for CFc000281864 (Isopropyl tartaric acid)

SMILES for CFc000281864 (Isopropyl tartaric acid)

INCHI for CFc000281864 (Isopropyl tartaric acid)

Structure for CFc000281864 (Isopropyl tartaric acid)

3D Structure for CFc000281864 (Isopropyl tartaric acid)