Pentenedioic acid

HCID 74406CAS 1724-02-3

基本情報

標準SMILES: O=C(O)C=CCC(=O)O
InChIKey: XVOUMQNXTGKGMA-UHFFFAOYSA-N
分子式: C5H6O4
平均分子量: 130.1 g/mol
単同位体質量: 130.02660867

概要

Glutaconic acid is an organic compound with general formula C5H6O4. The compound is a dicarboxylic acid and related with the fully saturated glutaric acid.

名称と識別子

優先名称: Pentenedioic acid
IUPAC: pent-2-enedioic acid

名称と別名

Pentenedioic acidRefChem:1094559CHEBI:36129SCHEMBL218412-Pentenedioic acid,(2E)-SCHEMBL7619085XVOUMQNXTGKGMA-UHFFFAOYSA-NAKOS025243555DB-008609NS00015238Q27109839

データベース識別子

CAS: 1724-02-3
PubChem CID: 74406
DTXSID: DTXSID40862740

物性

構造計算による物性

XLogP: -0.3
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 147

安全と法規制

毒性情報

Health EffectsChronically high levels of glutaconic acid are associated with Glutaric Aciduria Type I.

Toxicity Summary · 1 件

Accumulating trans-glutaconic (TG) acids has been proposed to be involved in the development of the striatal degeneration seen in children with glutaric acidemia type 1 (GA1) via an excitotoxic mechanism. TG is neurotoxic and neurotoxicity is thought to be caused by an excitotoxic mechanism in which TG overactivates N-methyl-D-aspartate (NMDA) receptors. (A15451) In glutaric aciduria type 1, glutaconic acid accumulates, resulting in brain damage. (Wikipedia)

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

化学と産業

用途と製造

UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.