1-(4-Hydroxyphenyl)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-1-one
기본 정보
- CAS
53170-92-6- 표준 SMILES
O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1- InChIKey
NPAQHLFPEOMKAL-UXXRCYHCSA-N- 분자식
- C15H20O8
- 평균 분자량
- 328.31 g/mol
- 단동위원소 질량
- 328.11581759
개요
3-(4-hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside is a beta-D-glucoside.
이름 및 식별자
- 우선 이름
- 1-(4-Hydroxyphenyl)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-1-one
- IUPAC
- 1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one
- 영어명
- 3-(4-Hydroxyphenyl)-3-oxopropyl β-D-glucopyranoside
- 분자식
- C15H20O8
- 분자량
- 328.32
이름 및 동의어
53170-92-61-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-oneDTXSID8013467861-(4-Hydroxyphenyl)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypropan-1-oneRefChem:1054406DTXCID4017754781-(4-Hydroxyphenyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-1-oneCompound NP-011210MEGxp0_0019793-(4-hydroxyphenyl)-3-oxopropyl beta-D-glucopyranosideACon1_000010CHEBI:141404
이름 더 보기
3,4'-Dihydroxypropiophenone 3-O-glucoside3,4′-dihydroxypropiophenone 3-O-glucoside3-(4-Hydroxyphenyl)-3-oxopropyl β-D-glucopyranoside3-(4-Hydroxyphenyl)-3-oxopropyl-β-D-glucopyranoside1-Propanone, 3-(β-D-glucopyranosyloxy)-1-(4-hydroxyphenyl)-3-(4-Hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside >=95% (LC/MS-ELSD)
AKOS040734782NCGC00168877-01NCGC00168877-02BRD-K58338505-001-01-83-(4-Hydroxyphenyl)-3-oxopropyl-beta-D-glucopyranoside3-(4-HYDROXYPHENYL)-3-OXOPROPYL.BETA.-D-GLUCOPYRANOSIDE3-(4-Hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside, >=95% (LC/MS-ELSD)NCGC00168877-02_C15H20O8_3-(4-Hydroxyphenyl)-3-oxopropyl beta-D-glucopyranoside
물성
구조 계산 물성
- XLogP
- -1.1
- 극성 표면적
- 137 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 382
물리화학적 성질
- 끓는 점
- 641.2 · 641.2±55.0 °C(Predicted)
- 밀도
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- 저장 조건
- -20 °C · -20°C
- 산도 계수 (pKa)
- 7.99 · 7.99±0.15(Predicted)
- 물리적 상태
- solid
- 주요 응용
- 대사체학비타민, 기능성 식품 및 천연 제품
- InChI
- 1S/C15H20O8/c16-7-11-12(19)13(20)14(21)15(23-11)22-6-5-10(18)8-1-3-9(17)4-2-8/h1-4,11-17,19-21H,5-7H2/t11-,12-,13+,14-,15-/m1/s1
- InChIKey
- NPAQHLFPEOMKAL-UXXRCYHCSA-N
- SMILES
- OC[C@H]1O[C@@H](OCCC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도3-(4-Hydroxyphenyl)-3-oxopropyl-β-D-glucopyranoside is a constituent obtained from the Brazilian plant Schinopsis brasiliensis Engl. (Anacardiaceae), and is observed to be an antioxidant.
관련 반응
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