β-D-グルコピラヌロン酸

D-Glucuronic Acid

HCID 94715
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基本情報

CAS
528-16-5
標準SMILES
O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey
AEMOLEFTQBMNLQ-AQKNRBDQSA-N
分子式
C6H10O7
平均分子量
194.14 g/mol
単同位体質量
194.04265265

名称と識別子

優先名称
D-Glucuronic Acid
IUPAC
(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
現地名
β-D-グルコピラヌロン酸
英語名
D-glucopyranuronic acid
分子式
C6H10O7
分子量
194.14

名称と別名

D-Glucopyranuronic acidD-glucuronateglucuronateD-GlcAglucopyranuronic acidglucopyranuronateSNFG:GlcAGlcA (SNFG)RefChem:937720GlyTouCan:G33059TICHEBI:4178DTXCID30196465
名称をさらに表示
β-D-グルコピラヌロン酸D-グルコピラヌロン酸3β,4α,5β,6α-テトラヒドロキシテトラヒドロ-2H-ピラン-2α-カルボン酸(2S,3S,4S,5R)-3,4,5,6-テトラヒドロキシオキサン-2-カルボン酸(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid-Carbamate βEinecs 208-429-7Carvedilol N’Carvedilol-d3 N’D-glucopyranuronic acid3β,4α,5β,6α-Tetrahydroxytetrahydro-2H-pyran-2α-carboxylic acid(2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid
G33059TI229-486-4(2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid6556-12-38A5D83Q4RWD-GlucopyranuronateD-Glucuronic AcidDTXSID40273973

データベース識別子

CAS
528-16-5、6556-12-3
PubChem CID
94715
DTXSID
DTXSID50894097
ChEMBL
CHEMBL1159524、CHEMBL1235649、CHEMBL496672
ChEBI
CHEBI:47952
EC Number
208-429-7、229-486-4
Nikkaji
J182.291H

物性

構造計算による物性

XLogP
-2.3
極性表面積
127 Ų
水素結合供与体数
5
水素結合受容体数
7
回転可能結合数
1
重原子数
13

実験および物理化学的性質

Physical DescriptionWhite to off-white crystalline powder; [Acros Organics MSDS]
Collision Cross Section · 3 件

140 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine]

150.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；131.7 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

153.13 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]；134.23 Ų [M-H]- [CCS Type: DT; Method: stepped-field]

物理化学的性質

融点
267 · 267-269 °C (decomp)
沸点
495.2 · 495.2±45.0 °C(Predicted)
比重(密度)
1.987 · 1.987±0.06 g/cm3(Predicted)
酸解離定数(Pka)
2.87 · 2.87±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 2 of 4 reports by companies.；There are 2 notifications provided by 2 of 4 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory InformationD-Glucuronic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses increased cellular immune response and changes in bone marrow and leukocyte count in acute intraperitoneal studies on mice; [RTECS] An irritant; [Acros Organics MSDS]
EPA Safer ChemicalChemical: D-Glucuronic acid； Green circle - The chemical has been verified to be of low concern based on experimental and modeled data.
Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2A (50%)；STOT SE 3 (50%)

法規制情報

Regulatory InformationD-Glucuronic acid: Does not have an individual approval but may be used under an appropriate group standard

安全データ

hs_code
2940000080

化学と産業

用途と製造

UsesFound in many plants and animals; [Merck Index]
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 -> Chelating; Humectant; Buffering

General Manufacturing InformationD-Glucuronic acid: ACTIVE

サプライヤー14 社

南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
南京世洲生物科技有限公司13675144456 · [email protected]
北京秦岭医药科技有限公司010-61241352 18901327973

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