4-메틸움벨리페릴-베타-D-글루쿠로니드
4-Methylumbelliferyl beta-D-glucuronide
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기본 정보
- CAS
6160-80-1- 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
물성
구조 계산 물성보충 중
- XLogP
- -0.5
- 극성 표면적
- 143 Ų
- 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)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
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
추가 설명
정의ChEBI: A beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position.
관련 반응
4건
화합물 노트
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