기본 정보
- CAS
83048-35-5- 표준 SMILES
O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12- InChIKey
NKFZLEYLWAFYEH-CJNLAGEVSA-N- 분자식
- C26H28O16
- 평균 분자량
- 596.5 g/mol
- 단동위원소 질량
- 596.13773482
개요
Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside] is a quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has a role as an antioxidant and a plant metabolite. It is a tetrahydroxyflavone, a disaccharide derivative and a quercetin O-glucoside.
이름 및 식별자
- 우선 이름
- Quercetin 3-O-Sambubioside
- IUPAC
- 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
- 현지명
- 케르세틴3-삼부비오사이드
- 영어명
- quercetin 3-sambubioside
- 분자식
- C26H28O16
- 분자량
- 596.49
이름 및 동의어
Quercetin 3-O-SambubiosideQuercetin 3-sambubioside83048-35-53-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-oneQuercetin 3-O-beta-xylopyranosyl-(1-2)-O-beta-glucopyranosideDTXSID402321414H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-((2-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)oxy)-3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl)oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-oneRefChem:930457DTXCID40154632
이름 더 보기
케르세틴3-삼부비오사이드Quercetin-3-O-sambubosideQuercetin-3-O-β-D-ribosyl-(1→2)-β-D-glucoside3,,4,,5,7-tetrahydroxyflavonol 3-O-β-D-glucopyranosyl (2->1) O-β-D-xylopyranoside4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2-O-β-D-xylopyranosyl-β-D-glucopyranosyl)oxy]-
CHEMBL455758Quercetin 3-O-[beta-D-xylosyl-(1->2)-beta-D-glucoside]C12637AC1NUPP6quercetin-3-sambubiosidequercetin-3-O-sambubiosideorb1684137SCHEMBL29897609
데이터베이스 식별자
- CAS
83048-35-5- PubChem CID
- 5487635
- DTXSID
DTXSID40232141- ChEMBL
CHEMBL455758- ChEBI
CHEBI:32081- Nikkaji
- J460.249H
물성
구조 계산 물성
- XLogP
- -1.2
- 극성 표면적
- 266 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 16
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 42
- 형식 전하
- 0
- 복잡도
- 993
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211]
물리화학적 성질
- 끓는 점
- 999 · 999.0±65.0 °C(Predicted)
- 밀도
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 6.17 · 6.17±0.40(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
화학 및 산업
공급사47 곳
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추가 설명
정의ChEBI: A quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage.
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