4-메틸움벨리페릴-베타-D-글루쿠로니드

4-Methylumbelliferyl beta-D-glucuronide

HCID 91553CAS 6160-80-1

기본 정보

표준 SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12
InChIKey: ARQXEQLMMNGFDU-JHZZJYKESA-N
분자식: C16H16O9
평균 분자량: 352.29 g/mol
단동위원소 질량: 352.07943209

개요

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-).

이름 및 식별자

우선 이름: 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
현지명: 4-메틸움벨리페릴-베타-D-글루쿠로니드
영어명: 4-Methylumbelliferyl-beta-D-glucuronide
분자식: C16H16O9
분자량: 352.3

이름 및 동의어

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

이름 더 보기

4-메틸움벨리페릴-베타-D-글루쿠로니드4-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.5
극성 표면적: 143 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 9
회전 가능 결합 수: 3
무거운 원자 수: 25
형식 전하: 0
복잡도: 574

실험 및 물리화학적 성질

LogP-0.39

물리화학적 성질

녹는점: 102 °C · 102 °C
끓는 점: 683.1 · 683.1±55.0 °C(Predicted)
밀도: 1.632 · 1.632±0.06 g/cm3(Predicted)
저장 조건: 20 °C · −20°C
용해도: 메탄올(약간 용해됨), 물(약간 용해됨)
산도 계수 (pKa): 2.76 · 2.76±0.70(Predicted)
물리적 상태: 백색 결정성 고체
색상: 하얀색
수용성: 약간 용해됨
주요 응용: 농업환경식품 및 음료 || 미생물학
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|
EPA: 4 · .beta.-D-Glucopyranosiduronic acid, 4-methyl-2-oxo-2H-1-benzopyran-7-yl (6160-80-1)

화학적 성질

Crystalline

안전 및 규제

GHS 분류

GHS Classification · 3건

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.

유해성 정보

Regulatory Information · 3건

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

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29329990
risk_code: 22-40
hazard_code: Xi,Xn
safety_code: 24/25-36/37
기존화학 물질: KE-24656
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

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

MeSH Pharmacological Classification · 1건

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.

용도 및 제조

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

응용 분야

용도4-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

공급사50 곳

北京华美互利生物化工010-56205725 · [email protected]

上海康朗生物科技有限公司021-61998208 18217752821 · [email protected]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

추가 설명

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

연결된 노트

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