기본 정보
- CAS
19351-63-4- 표준 SMILES
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC=O- InChIKey
CSKKDSFETGLMSB-NRZPKYKESA-N- 분자식
- C17H24O10
- 평균 분자량
- 388.4 g/mol
- 단동위원소 질량
- 388.13694696
개요
(-)-secologanin is an iridoid monoterpenoid that is acetaldehyde in which on of the hydrogens of the methyl group has been replaced by a 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-2H-pyran-4-yl group which is substituted at positions 3 and 5 by a vinyl and a methoxycarbonyl group, respectively (the 2S,3R,4S stereoisomer). It has a role as a plant metabolite. It is an aldehyde, a beta-D-glucoside, a methyl ester, a member of pyrans, a secoiridoid glycoside and an enoate ester.
이름 및 식별자
- 우선 이름
- Secologanin
- IUPAC
- methyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
- 영어명
- SECOLOGANIN
- 분자식
- C17H24O10
- 분자량
- 388.37
이름 및 동의어
Secologanin19351-63-4(-)-SecologaninNK7B26K93Tmethyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateCHEBI:18002NSC-6405253-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-2H-pyran-5-carboxylic acid, methyl estermethyl (2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylateRefChem:931561lonicerosideKailian strychnoside
이름 더 보기
Loniceroside【iridoid】Secologanin (NSC 640525)(4S)-4β-(2-Oxoethyl)-5β-vinyl-6α-(β-D-glucopyranosyloxy)-5,6-dihydro-4H-pyran-3-carboxylic acid methyl ester(2S)-3α-Vinyl-2β-(β-D-glucopyranosyloxy)-3,4-dihydro-4α-(2-oxoethyl)-2H-pyran-5-carboxylic acid methyl ester2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(β-D-glucopyranosyloxy)-3,4-dihydro-4-(2-oxoethyl)-, methyl ester, (2S,3R,4S)-(2S,3R,4S)-Methyl 4-(2-oxoethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyMethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate
물성
구조 계산 물성
- XLogP
- -1.6
- 극성 표면적
- 152 Ų
- 수소 결합 공여자 수
- 4
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 27
- 형식 전하
- 0
- 복잡도
- 576
실험 및 물리화학적 성질
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
Collision Cross Section
191.96 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
190.7 Ų [M+Na]+
물리화학적 성질
- 끓는 점
- 595.5 · 595.5±50.0 °C(Predicted)
- 밀도
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- 저장 조건
- 20 °C · −20°C
- 용해도
- 물: 약간 용해됨
- 산도 계수 (pKa)
- 12.81 · 12.81±0.70(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- 주요 응용
- 음식 및 음료
- InChIKey
- CSKKDSFETGLMSB-NRZPKYKESA-N
- SMILES
- COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](C=C)[C@@H]1CC=O
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
안전 데이터
- wgk
- 3
- F 고인화성물질
- 10-21
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
개요Secologanin is a monoterpene that has been found in V. rosea and is an intermediate in the synthesis of monoterpene indole alkaloids from geraniol. It is a metabolite of loganin formed by the cytochrome P450 (CYP) isoform CYP72A1, also known as secologanin synthase.
용도(-)-Secologanin is an iridoid glycoside found in Hydrangeaceae used in anti-inflammatory.
상·하류 제품 정보
하류 제품
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