2-ヒドロキシ-2-メチルこはく酸

(+-)-Citramalic acid

HCID 1081CAS 2306-22-1

基本情報

標準SMILES: CC(O)(CC(=O)O)C(=O)O
InChIKey: XFTRTWQBIOMVPK-UHFFFAOYSA-N
分子式: C5H8O5
平均分子量: 148.11 g/mol
単同位体質量: 148.03717336

概要

Citramalic acid is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a plant metabolite, a human metabolite and an algal metabolite. It is a dicarboxylic fatty acid, a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a citramalate(2-).

名称と識別子

優先名称: (+-)-Citramalic acid
IUPAC: 2-hydroxy-2-methylbutanedioic acid
現地名: 2-ヒドロキシ-2-メチルこはく酸
英語名: (+/-)-Citramalic acid dipotassium salt
分子式: C5H6K2O5
分子量: 242.31

名称と別名

(+-)-Citramalic acidRefChem:390712Citramalic acid597-44-42-hydroxy-2-methylbutanedioic acidcitramalate2-Methylmalic acid2-Hydroxy-2-methylsuccinic acidDL-Citramalic acid2-Hydroxy-2-methyl-butanedioic acid2306-22-12-Hydroxy-2-methylbutane-1,4-dioic acid

名称をさらに表示

2-ヒドロキシ-2-メチルブタン二酸2-メチルりんご酸2-デオキシ-3-C-メチルテトラル酸シトラマル酸2-ヒドロキシ-2-メチルこはく酸シトラリンゴ酸(?-Potassium citramalate(±)-2-Hydroxy-2-methylsuccinic acid dipotassium salt, (±)-2-Methylmalic acid dipotassium salt, (±)-Citramalic acid dipotassium salt

alpha-Hydroxypyrotartaric acid2-Deoxy-3-C-methyltetraric acid(+/-)-Citramalic acid sodium saltbutanedioic acid, 2-hydroxy-2-methyl-(+/-)-Citramalic acid dipotassium saltFGC721P65HNSC-80648Malic acid, 2-methyl-

データベース識別子

CAS: 2306-22-1、597-44-4
PubChem CID: 1081
DTXSID: DTXSID40862265
ChEBI: CHEBI:15584
UNII: FGC721P65H
EC Number: 209-901-5、625-268-1
Nikkaji: J7.390C

物性

構造計算による物性

XLogP: -0.9
極性表面積: 94.8 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 163

実験および物理化学的性質

Melting Point107 - 111 °C

Physical DescriptionSolid

Collision Cross Section · 3 件

133.2 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

124.87 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

133.2 Å² [M+Na]+

物理化学的性質

溶解性: Acetone (Slightly), Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
外見: Solid
色: Off-White to Pale Beige
Merck: 13 · 13,2347

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (100%)

Skin Irrit. 2 (66.7%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36

化学と産業

薬理情報

Cellular LocationsCytoplasm

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