ChemFOnt: Showing chemical card for Betalamic acid (CFc000011067)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:58:42 UTC

Chemfont ID

CFc000011067

Molecule Identification

Common Name

Betalamic acid

Definition

Betalamic acid is found in common beet. Betalamic acid is a precursor of betalains pigments in plants of the Centrospermae. Betalamic acid is detected in Beta vulgaris (beetroot

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Betalamate	Generator
1,2,3,4-tetrahydro-4-(Oxoethylidene)-2,6-pyridinedicarboxylic acid	HMDB
Betalanic acid	HMDB
(4Z)-4-(2-Oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylate	Generator

Chemical Formula

C₉H₉NO₅

Average Molecular Weight

211.1715

Monoisotopic Molecular Weight

211.048072403

IUPAC Name

(4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid

Traditional Name

(4Z)-4-(2-oxoethylidene)-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

CAS Registry Number

18766-66-0

SMILES

OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O

InChI Identifier

InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+

InChI Key

YQDKULBMDMPFLH-ORCRQEGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tetrahydropyridine
Dicarboxylic acid or derivatives
Hydropyridine
Alpha,beta-unsaturated aldehyde
Enal
Amino acid
Carboxylic acid
Secondary aliphatic amine
Azacycle
Organoheterocyclic compound
Secondary amine
Enamine
Aldehyde
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029842)
Cytoplasm (HMDB: HMDB0029842)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029842)

Source

Endogenous

Endogenous (HMDB: HMDB0029842)

Plant

Plant (HMDB: HMDB0029842)

Exogenous

Food

Food (HMDB: HMDB0029842)

Vegetable

Root vegetable

Red beetroot (FooDB: FOOD00264)
Root vegetables (FooDB: FOOD00873)

Leaf vegetable

Common beet (FooDB: FOOD00025)

Exogenous (HMDB: HMDB0029842)

Process

Not Available

Role

Industrial application

Manufacturing industry

Material processing agent

Coloring agent

Pigment (HMDB: HMDB0029842)
Pigment (HMDB: HMDB0029842)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.72 g/L	ALOGPS
logP	0.53	ALOGPS
logP	-0.94	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-0.014	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.78 m³·mol⁻¹	ChemAxon
Polarizability	19.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon