기본 정보
- CAS
17226-75-4- 표준 SMILES
COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12- InChIKey
SJRACCTZSAUMGO-WIMVFMHDSA-N- 분자식
- C19H20O10
- 평균 분자량
- 408.4 g/mol
- 단동위원소 질량
- 408.10564683
개요
Khellol glucoside is an organic heterotricyclic compound and an oxacycle.
이름 및 식별자
- 우선 이름
- Khellol Glucoside
- IUPAC
- 4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
- 현지명
- 켈로사이드
- 영어명
- khelloside
- 분자식
- C19H20O10
- 분자량
- 408.36
이름 및 동의어
KHELLOSIDEKhellol glucoside17226-75-4KhellosidumKhelleninKhellolglucosidekelosidoZX4FRZ5WJPNSC-829074-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-oneDTXSID408784027-Hydroxymethyl-4-methoxy-5H-furo(3,2-g)(1)benzopyran-5-one glucoside
이름 더 보기
켈로사이드khellolglucosidKhelloside >=95% (LC/MS-ELSD)[4-Methoxy-5-oxo-5H-furo[3,2-g][1]benzopyran-7-yl]methyl β-D-glucopyranoside7-[(β-D-Glucopyranosyloxy)methyl]-4-methoxy-5H-furo[3,2-g][1]benzopyran-5-one4-Methoxy-7-[(β-D-glucopyranosyloxy)methyl]-5H-furo[3,2-g][1]benzopyran-5-one5H-Furo[3,2-g][1]benzopyran-5-one, 7-[(β-D-glucopyranosyloxy)methyl]-4-methoxy-
4-methoxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)furo(3,2-g)chromen-5-one4-methoxy-7-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxymethyl)furo(3,2-g)chromen-5-one4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]furo[3,2-g]chromen-5-oneRefChem:40511DTXCID801016450241-263-3Khellinin4-Methoxy-7-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5H-furo[3,2-g]chromen-5-one
물성
구조 계산 물성
- XLogP
- -0.6
- 극성 표면적
- 148 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 29
- 형식 전하
- 0
- 복잡도
- 638
물리화학적 성질
- 녹는점
- 179 ° · 179°
- 끓는 점
- 665.8 · 665.8±55.0 °C(Predicted)
- 밀도
- 1.6 · 1.60±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 산도 계수 (pKa)
- 12.93 · 12.93±0.70(Predicted)
- 물리적 상태
- solid
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- InChIKey
- SJRACCTZSAUMGO-WIMVFMHDSA-N
- SMILES
- COc1c2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)Oc2cc4occc14
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P273, P301+P317, P330, P391, 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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- 독성
- mouse,LD50,intramuscular,178mg/kg (178mg/kg),Journal of Drug Research. Vol. 7(2), Pg. 1, 1975.
- risk_code
- 22-50
- hazard_code
- Xn,N
- safety_code
- 61
- Hazard Classifications
- Acute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
공급사5 곳
Aladdin Scientific[email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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