기본 정보
- CAS
56054-42-3- 표준 SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
IFYOHQQBIKDHFT-ASZXTAQUSA-O- 분자식
- C27H31O14+
- 평균 분자량
- 579.5 g/mol
- 단동위원소 질량
- 579.17138066
개요
Pelargonidin 3-O-rutinoside is an anthocyanin cation consisting of pelargonidin having a rutinosyl [6-deoxy-alpha-L-mannosyl-(16)-beta-D-glucosyl] residue attached at the 3-hydroxy position. It is a rutinoside, an anthocyanin cation and a disaccharide derivative. It is a conjugate acid of a pelargonidin 3-O-rutinoside betaine.
이름 및 식별자
- 우선 이름
- pelargonidin 3-O-rutinoside
- IUPAC
- (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
이름 및 동의어
Pelargonidin 3-O-rutinosideCHEBI:31968(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol5,7-dihydroxy-2-(4-hydroxyphenyl)chromenium-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside56054-42-3(2R,3R,4R,5R,6S)-2-(((2R,3S,4S,5R,6S)-6-(5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-methyloxane-3,4,5-triolRefChem:170701Pelargonidin 3-rutinosideSCHEMBL38661682DTXSID501341470LMPK12010021Q27114740
이름 더 보기
2-(4-Hydroxyphenyl)-3-[(6-O-alpha-L-rhamnopyranosyl-beta-D-glucopyranosyl)oxy]-5,7-dihydroxy-1-benzopyrylium
데이터베이스 식별자
- CAS
56054-42-3- PubChem CID
- 443917
- DTXSID
물성
구조 계산 물성
- 극성 표면적
- 220 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 13
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 41
- 형식 전하
- 1
- 복잡도
- 843
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
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