基本情報
- 標準SMILES
O=C([O-])CCO- InChIKey
ALRHLSYJTWAHJZ-UHFFFAOYSA-M- 分子式
- C3H5O3-
- 平均分子量
- 89.07 g/mol
- 単同位体質量
- 89.02386902
名称と識別子
- 優先名称
- 3-Hydroxypropionate
- IUPAC
- 3-hydroxypropanoate
名称と別名
3-HydroxypropionateCHEBI:165101190-23-4RefChem:943893-hyroxypropionate3-Hydropropionic acidALRHLSYJTWAHJZ-UHFFFAOYSA-MQ27101949
データベース識別子
- PubChem CID
- 5459847
- ChEBI
CHEBI:16510- Nikkaji
- J410.703I
物性
構造計算による物性
- XLogP
- -0.3
- 極性表面積
- 60.4 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 3
- 回転可能結合数
- 1
- 重原子数
- 6
- 形式電荷
- -1
- 複雑度
- 44
安全と法規制
毒性情報
Health Effects
Chronically high levels of hydroxypropionic acid are associated with at least 5 inborn errors of metabolism including: Biotinidase deficiency, Malonic Aciduria, Methylmalonate Semialdehyde Dehydrogenase Deficiency, Methylmalonic Aciduria, Methylmalonic, Aciduria Due to Cobalamin-Related Disorders and Propionic acidemia.
Toxicity Summary
3-hydroxypropionic acid (3HP) toxicity is mediated by 3-hydroxypropionic aldehyde (reuterin). 3HP toxicity is also proposed to be related to inhibition of the chorismate and threonine super-pathways. Generally, the toxicity mechanism of 3HP is not understood at the molecular level. (A15450)
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.
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