ChemFOnt: Showing chemical card for 2-O-Caffeoyltartronic acid (CFc000021736)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:13:39 UTC

Chemfont ID

CFc000021736

Molecule Identification

Common Name

2-O-Caffeoyltartronic acid

Definition

2-O-Caffeoyltartronic acid is found in pulses. 2-O-Caffeoyltartronic acid is a constituent of Vigna radiata (mung bean).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-O-Caffeoyltartronate	Generator
2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanedioate	HMDB

Chemical Formula

C₁₂H₁₀O₈

Average Molecular Weight

282.203

Monoisotopic Molecular Weight

282.037567296

IUPAC Name

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid

Traditional Name

2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanedioic acid

CAS Registry Number

102606-75-7

SMILES

OC(=O)C(OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C12H10O8/c13-7-3-1-6(5-8(7)14)2-4-9(15)20-10(11(16)17)12(18)19/h1-5,10,13-14H,(H,16,17)(H,18,19)/b4-2+

InChI Key

URLZWXXTZHVFBD-DUXPYHPUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Tricarboxylic acid or derivatives
Catechol
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
1-hydroxy-4-unsubstituted benzenoid
Fatty acyl
Benzenoid
1,3-dicarbonyl compound
Monocyclic benzene moiety
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040869)
Cytoplasm (HMDB: HMDB0040869)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040869)

Source

Exogenous

Exogenous (HMDB: HMDB0040869)

Food

Food (HMDB: HMDB0040869)

Pulse

Pulses (FooDB: FOOD00867)

Endogenous

Plant

Plant (HMDB: HMDB0040869)
Fabaceae (HMDB: HMDB0040869)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040869)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	1.87	ALOGPS
logP	1.38	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.16	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	63.86 m³·mol⁻¹	ChemAxon
Polarizability	25.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040869

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020699

KNApSAcK ID

C00054038

Chemspider ID

30777514

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752962

PDB ID

Not Available

ChEBI ID

174677

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-O-Caffeoyltartronic acid (CFc000021736)

MOL for CFc000021736 (2-O-Caffeoyltartronic acid)

3D MOL for CFc000021736 (2-O-Caffeoyltartronic acid)

3D SDF for CFc000021736 (2-O-Caffeoyltartronic acid)

3D-SDF for CFc000021736 (2-O-Caffeoyltartronic acid)

PDB for CFc000021736 (2-O-Caffeoyltartronic acid)

3D PDB for CFc000021736 (2-O-Caffeoyltartronic acid)

SMILES for CFc000021736 (2-O-Caffeoyltartronic acid)

INCHI for CFc000021736 (2-O-Caffeoyltartronic acid)

Structure for CFc000021736 (2-O-Caffeoyltartronic acid)

3D Structure for CFc000021736 (2-O-Caffeoyltartronic acid)