Iresinin I
기본 정보
- CAS
78413-55-5- 표준 SMILES
C[C@@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(cc2O)[N+](=C/C=C2/C=C(C(=O)O)N[C@H](C(=O)O)C2)[C@H](C(=O)[O-])C3)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O- InChIKey
GTTSBGCXUNBAOH-ZQHVOMFASA-N- 분자식
- C36H42N2O23
- 평균 분자량
- 870.7 g/mol
- 단동위원소 질량
- 870.21783559
개요
Iresinin I is a betalain and a glycoside. It is functionally related to a betanidin.
이름 및 식별자
- 우선 이름
- Iresinin I
- IUPAC
- (2S)-5-[(2S,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
이름 및 동의어
Iresinin I78413-55-5DTXSID50474611(2S)-5-[(2S,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxy-3-methyl-butanoyl]oxymethyl]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-indolin-1-ium-2-carboxylate(2S)-2-Carboxy-5-(((2S,3R,4S,5S,6R)-3-(((2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxy)-6-((((3R)-4-carboxy-3-hydroxy-3-methylbutanoyl)oxy)methyl)-4,5-dihydroxyoxan-2-yl)oxy)-1-(2-((2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene)ethylidene)-2,3-dihydro-1H-1-indol-1-ylium-6-olic acid(2S)-2-Carboxy-5-{[(2S,3R,4S,5S,6R)-3-{[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-6-({[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-1-{2-[(2S)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-2,3-dihydro-1H-1-indol-1-ylium-6-olic acid(2S)-5-((2S,3R,4S,5S,6R)-6-(((3R)-4-carboxy-3-hydroxy-3-methyl-butanoyl)oxymethyl)-3-((2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl)oxy-4,5-dihydroxy-tetrahydropyran-2-yl)oxy-1-((2E)-2-((2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene)ethylidene)-6-hydroxy-indolin-1-ium-2-carboxylateRefChem:148704DTXCID90425425C08550CHEBI:5961(2S)-5-[(2S,3R,4S,5S,6R)-6-[[(3R)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-2-carboxylate
이름 더 보기
Q27106946(1E,2S)-5-({6-O-[(3R)-4-Carboxy-3-hydroxy-3-methylbutanoyl]-2-O-beta-D-glucopyranuronosyl-beta-D-glucopyranosyl}oxy)-1-{(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydropyridin-4(1H)-ylidene]ethylidene}-6-hydroxy-2,3-dihydro-1H-indol-1-ium-2-carboxylate
데이터베이스 식별자
- CAS
78413-55-5- PubChem CID
- 11953907
- DTXSID
DTXSID50474611- ChEBI
CHEBI:5961
물성
구조 계산 물성
- XLogP
- -3.2
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 12
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 61
- 형식 전하
- 0
- 복잡도
- 1,800
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