Glucaric Acid (HCID 33037)

概要

D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.

名称と識別子

優先名称: Glucaric Acid
IUPAC: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
現地名: D‐サッカリン酸
英語名: D-Glucaric acid
分子式: C6H10O8
分子量: 210.14

名称と別名

GLUCARIC ACIDGlucosaccharic acid(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid25525-21-7QLZ991V4A2DTXSID501340165Acid, SaccharicD Glucaric AcidL Gularic AcidD Saccharic AcidLevo Gularic AcidRefChem:663092

名称をさらに表示

D-サッカリン酸D-gluco-ヘキサル酸(2R,3S,4S,5S)-2,3,4,5-テトラヒドロキシアジピン酸(+)-D-グルカル酸D-グルカル酸D-グルコ糖酸(+)-糖酸グルカル酸D‐サッカリン酸サッカリン酸(2R,3S,4S,5S)-2,3,4,5-テトラヒドロキシヘキサン二酸CALCIUM D-SACCHARATEGlucarateSACCARIC ACIDD-SACCHARIC ACID CALCIUM SALTD-glucaricaciSACCHARIC ACID CAD-CALCIUM SACCHARATED-Glucosaccharicacid

GlyTouCan:G37845XBCHEBI:17301DTXCID201769580G37845XB201-768-1D-glucaric acidSaccharic acid87-73-0

データベース識別子

CAS: 25525-21-7、5793-89-5、87-73-0
PubChem CID: 33037
DTXSID: DTXSID501340165
ChEMBL: CHEMBL1794737
ChEBI: CHEBI:16002
UNII: QLZ991V4A2
EC Number: 201-768-1、611-592-0
Nikkaji: J9.318A

物性

構造計算による物性

XLogP: -2.5
極性表面積: 156 Å²
水素結合供与体数: 6
水素結合受容体数: 8
回転可能結合数: 5
重原子数: 14
形式電荷: 0
複雑度: 202

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

CosmeticsHair conditioning

Solubility912 mg/mL

Physical DescriptionSolid

Collision Cross Section · 3 件

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

130.92 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

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

物理化学的性質

融点: 125 · 125-126°
比旋光度: 19 · D19 +6.86° +20.60° (H2O)
沸点: 269.65 °C · 269.65°C (rough estimate)
比重(密度): 1.5274 · 1.5274 (rough estimate)
屈折率: 1.58 · 1.5800 (estimate)
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: 易溶(水，エタノール)
外見: Solid
酸解離定数(Pka): 2.99 · 2.99±0.35(Predicted)
色: White to off-white
化粧品成分の機能: ヘアコンディショニング
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
SMILES: C(O)(=O)[C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O)O)O)O

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.

Warning

H315 (97.4%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

EPA Safer ChemicalChemical: D-Glucaric acid

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (97.4%)

Flam. Sol. 2 (100%)

安全データ

wgk: 3

化学と産業

薬理情報

Tissue LocationsLiver

Cellular LocationsMitochondria

用途と製造

Use Classification · 3 件

EPA Safer Chemical Functional Use Classes -> Processing Aids and Additives

Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern

Cosmetics -> Hair conditioning

応用分野 · 3 件

解説D-グルカル酸,融点125～126 ℃．[α]19D ＋6.9→＋20.6°(水)．pKa 5.0(25 ℃)．水，エタノールに可溶．容易に分子内ラクトンを形成する．1,4-モノラクトンは融点130～132 ℃．[α]D＋37.9→＋22.5°(水)．β-グルクロニダーゼの強力な阻害剤である．森北出版「化学辞典（第2版）

説明Saccharic acid, also called glucaric acid, is a chemical compound with the formulaC6H10O8. It is derived by oxidizing a sugar such as glucose with nitric acid. The salts of saccharic acid are called saccharates.

使用Pharmaceutic aid (stabilizer).

上流・下流製品情報

下流製品

カリウムビサッカレート (3aα,6aα)-テトラヒドロ-3α,6β-ジヒドロキシフロ[3,2-b]フラン-2,5-ジオングリコール酸

サプライヤー50 社

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

广州朗欧生物科技有限公司15876533741 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

補足説明

定義ChEBI: D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.