기본 정보
- CAS
168753-27-3- 표준 SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)c(O)c5)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
HWGACSBPJIKSNP-KMKFZPLVSA-O- 분자식
- C39H39O21+
- 평균 분자량
- 843.7 g/mol
- 단동위원소 질량
- 843.19838325
개요
4'''-demalonylsalvianin is an anthocyanin cation. It is functionally related to a pelargonidin. It is a conjugate acid of a 4'''-demalonylsalvianin(1-).
이름 및 식별자
- 우선 이름
- 4'''-Demalonylsalvianin
- IUPAC
- 3-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
- 영어명
- 4'''-demalonylsalvianin
- 분자식
- C39H39O21+
- 분자량
- 843.71436
이름 및 동의어
4'''-DemalonylsalvianinMonodemalonylsalvianin168753-27-33-[[(2R,3S,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acidpelargonidin 3-O-(6-O-caffeoyl-beta-D-glucoside) 5-O-(6-O-malonyl-beta-D-glucoside)3-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)chromenium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranosideSCHEMBL5072299CHEBI:31121DTXSID20415213LMPK12010447Q271141523,5,7,4'-Tetrahydroxyflavylium 3- (6''-p-caffeylglucoside)-5-(6'''-malonylglucoside)
이름 더 보기
3-({6-O-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyran-1-ium-5-yl 6-O-(carboxyacetyl)-beta-D-glucopyranoside
물성
구조 계산 물성
- 극성 표면적
- 330 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 20
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 60
- 형식 전하
- 1
- 복잡도
- 1,460
실험 및 물리화학적 성질
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Anthocyanidins [PK1201]
화학 및 산업
공급사1 곳
四川省维克奇生物科技有限公司028-81700200 18116577057 · [email protected]
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