4-Methylumbelliferyl beta-D-glucuronide (HCID 91553)

概要

4-methylumbelliferone beta-D-glucuronide is a beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is anti-tumourigenic for various malignant tumours. It has a role as a hyaluronan synthesis inhibitor, an antineoplastic agent and a chromogenic compound. It is a beta-D-glucosiduronic acid, a member of coumarins and a monosaccharide derivative. It is functionally related to a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone beta-D-glucuronide(1-).

名称と識別子

優先名称: 4-Methylumbelliferyl beta-D-glucuronide
IUPAC: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carboxylic acid
現地名: 4-メチル-7-(β-D-グルコピラヌロノシルオキシ)-2H-1-ベンゾピラン-2-オン
英語名: 4-Methylumbelliferyl-beta-D-glucuronide
分子式: C16H16O9
分子量: 352.3

名称と別名

6160-80-14-Methylumbelliferyl-beta-D-glucuronide4-Methylumbelliferyl glucuronide4-Methylumbelliferyl beta-glucuronidehymecromone glucuronide4-METHYLUMBELLIFERYL beta-D-GLUCURONIDE4-MUGDTXSID10891502(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxo-chromen-7-yl)oxy-tetrahydropyran-2-carboxylic acidbeta-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-ylRefChem:912705DTXCID101030603

名称をさらに表示

4-メチルウンベリフェリルβ-D-グルクロニド4-メチルウンベリフェリル-β-D-グルクロニド4-メチルウンベリフェリルグルクロニド4-メチルウンベリフェロンβ-D-グルクロニド4-メチル-7-(β-D-グルコピラヌロノシルオキシ)クマリン2-オキソ-4-メチル-2H-1-ベンゾピラン-7-イルβ-D-グルコピラノシドウロン酸1-O-(2-オキソ-4-メチル-2H-1-ベンゾピラン-7-イル)-β-D-グルコピラヌロン酸4-メチルウンベルフェリルβ-D-グルクロニド1-O-(4-メチル-2-オキソ-2H-1-ベンゾピラン-7-イル)-β-D-グルコピラヌロン酸4-メチル-7-(β-D-グルコピラヌロノシルオキシ)-2H-1-ベンゾピラン-2-オン4-メチル-2-オキソ-2H-1-ベンゾピラン-7-イルβ-D-グルコピラノシドウロン酸4-メチル-2-オキソ-2H-1-ベンゾピラン-7-イル-β-D-グルコピラノシドウロン酸MU-グルクロン酸ヒメクロモン7-グルクロニド4-メチルウンベリフェロングルクロニド4-メチルウンベリフェリル-Β-D-グルクロニド HYDRATE4-メチルウンベリフェリルΒ-D-グルクロニド, 結晶MUG [4-メチルウンベリフェリル-Β-D-ガラクトピラノシド]4-メチルウンベリフェリル-β-Ｄ-グルクロニド二水和物4-methylumbelliferylglucuronideMUGMUGLCU4MU-GlcA4-MUG trihydrate4-Mu-beta-d-glca dihydrateHymecromone-beta-D-Glucuronide4-MethylumbelliferylalucuronideMethylumbelliferyl-b-D-glucuronide

228-186-04-Methylumbelliferone glucuronide(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)tetrahydro-2H-pyran-2-carboxylic acid4-methylumbelliferone beta-d-glucuronide4-methylumbelliferyl--d-glucuronideMUG trihydrate4-Methylumbelliferyl-|A-D-glucuronideMolMap_000057

データベース識別子

CAS: 6160-80-1
PubChem CID: 91553
DTXSID: DTXSID10891502
ChEMBL: CHEMBL1592343
ChEBI: CHEBI:1904
EC Number: 228-186-0
Nikkaji: J211.426G

物性

構造計算による物性

XLogP: -0.5
極性表面積: 143 Å²
水素結合供与体数: 4
水素結合受容体数: 9
回転可能結合数: 3
重原子数: 25
形式電荷: 0
複雑度: 574

実験および物理化学的性質

LogP-0.39

物理化学的性質

融点: 102 °C · 102 °C
比旋光度: -105 · -105 º (c=0.25, water 30 ºC)
沸点: 683.1 · 683.1±55.0 °C(Predicted)
比重(密度): 1.632 · 1.632±0.06 g/cm3(Predicted)
貯蔵温度: 20 °C · −20°C
溶解性: メタノール（微量）、水（微量）
酸解離定数(Pka): 2.76 · 2.76±0.70(Predicted)
外見: 白色結晶性固体
色: 白い
水溶解度: わずかに溶ける
主な用途: 農業環境食品・飲料 || 微生物学
InChI: InChI=1/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/s3
InChIKey: ARQXEQLMMNGFDU-YXNYVWNSSA-N
SMILES: CC1=CC(=O)OC2=CC(O[C@H]3[C@@H]([C@@H](O)[C@H](O)[C@@H](C(=O)O)O3)O)=CC=C12 |&1:10,11,12,14,16,r|
CAS データベース: 6160 · 6160-80-1(CAS DataBase Reference)
EPAの化学物質情報: 4 · .beta.-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl (6160-80-1)

化学的性質

化学的特性Crystalline

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

Not Classified

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: .beta.-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

.beta.-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29329990
risk_code: 22-40
hazard_code: Xi,Xn
safety_code: 24/25-36/37
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Metabolism/Metabolites4-Methylumbelliferone O-glucuronide is a known human metabolite of 4-Methylumbelliferone.

MeSH Pharmacological Classification · 1 件

Chemicals that emit light after excitation by light. The wave length of the emitted light is usually longer than that of the incident light. Fluorochromes are substances that cause fluorescence in other substances, i.e., dyes used to mark or label other compounds with fluorescent tags.

用途と製造

General Manufacturing Information.beta.-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl: ACTIVE

応用分野

使用4-Methylumbelliferyl-beta-D-glucuronide is a substrate for glucuronidase. Also used as a test for coliform bacteria in water. Fluorescence: max. Abs. 316nm; max. Em. 375nm; e x 10-3: 12

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補足説明

定義ChEBI: A beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position.

4-メチル-7-(β-D-グルコピラヌロノシルオキシ)-2H-1-ベンゾピラン-2-オン

基本情報

概要