ChemFOnt: Showing chemical card for 2-Amino-3,4-dihydroxypentanedioic acid (CFc000011621)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 18:59:26 UTC

Chemfont ID

CFc000011621

Molecule Identification

Common Name

2-Amino-3,4-dihydroxypentanedioic acid

Definition

2-Amino-3,4-dihydroxypentanedioic acid is found in brassicas. 2-Amino-3,4-dihydroxypentanedioic acid is isolated from Lepidium sativum (garden cress) and Rheum rhaponticum (rhubarb

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3,4-dihydroxypentanedioate	Generator
3,4-Dihydroxyglutamic acid	HMDB
(3S,4S)-DHGA	HMDB
3,4-Dihydroxy-L-glutamic acid	HMDB

Chemical Formula

C₅H₉NO₆

Average Molecular Weight

179.1281

Monoisotopic Molecular Weight

179.042987025

IUPAC Name

2-amino-3,4-dihydroxypentanedioic acid

Traditional Name

2-amino-3,4-dihydroxypentanedioic acid

CAS Registry Number

None

SMILES

NC(C(O)C(O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C5H9NO6/c6-1(4(9)10)2(7)3(8)5(11)12/h1-3,7-8H,6H2,(H,9,10)(H,11,12)

InChI Key

SODSBJHVKSGOIZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
Alpha-amino acid
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Short-chain hydroxy acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acid
Fatty acyl
1,3-aminoalcohol
1,2-diol
Amino acid
Secondary alcohol
Carboxylic acid
Hydrocarbon derivative
Alcohol
Organic oxide
Primary aliphatic amine
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Primary amine
Organonitrogen compound
Organic nitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0030408)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0030408)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030408)

Source

Endogenous

Endogenous (HMDB: HMDB0030408)

Plant

Plant (HMDB: HMDB0030408)

Animal

Animal (HMDB: HMDB0030408)

Exogenous

Food

Food (HMDB: HMDB0030408)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Exogenous (HMDB: HMDB0030408)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0030408)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0030408)

Lipid metabolism pathway (HMDB: HMDB0030408)

Biochemical process

Lipid transport (HMDB: HMDB0030408)

Role

Biological role

Energy source (HMDB: HMDB0030408)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	60.3 g/L	ALOGPS
logP	-3.3	ALOGPS
logP	-4.9	ChemAxon
logS	-0.47	ALOGPS
pKa (Strongest Acidic)	1.52	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	141.08 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	33.83 m³·mol⁻¹	ChemAxon
Polarizability	14.89 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

HMDB0030408

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002269

KNApSAcK ID

Not Available

Chemspider ID

11345033

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22326306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Amino-3,4-dihydroxypentanedioic acid (CFc000011621)

MOL for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

3D MOL for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

3D SDF for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

3D-SDF for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

PDB for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

3D PDB for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

SMILES for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

INCHI for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

Structure for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)

3D Structure for CFc000011621 (2-Amino-3,4-dihydroxypentanedioic acid)