3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside
기본 정보
- CAS
1311319-71-7- 표준 SMILES
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3ccc([C@@H]4Cc5cccc(O)c5C(=O)O4)cc3)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
KAWWUODRABPWGU-YNZOJGRDSA-N- 분자식
- C27H32O13
- 평균 분자량
- 564.5 g/mol
- 단동위원소 질량
- 564.18429107
개요
3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of phenols, a disaccharide derivative and a member of dihydroisocoumarins. It is functionally related to a hydrangenol.
이름 및 식별자
- 우선 이름
- 3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranoside
- IUPAC
- (3S)-3-[4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]-8-hydroxy-3,4-dihydroisochromen-1-one
이름 및 동의어
3S-hydrangenol 4'-O-alpha-L-rhamnopyranoysl-(1->3)-beta-D-glucopyranosideCHEMBL1813258CHEBI:68124Q271366164-[(3S)-8-Hydroxy-1-oxo-3,4-dihydro-1H-isochromen-3-yl]phenyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
데이터베이스 식별자
- CAS
1311319-71-7- PubChem CID
- 53359350
- ChEMBL
CHEMBL1813258- ChEBI
CHEBI:68124- Nikkaji
- J2.964.150A
물성
구조 계산 물성
- XLogP
- 0.3
- 극성 표면적
- 205 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 40
- 형식 전하
- 0
- 복잡도
- 852
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