5Z-Caffeoylquinic acid
기본 정보
- CAS
534-61-2- 표준 SMILES
O=C(/C=C/c1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O- InChIKey
CWVRJTMFETXNAD-DUXPYHPUSA-N- 분자식
- C16H18O9
- 평균 분자량
- 354.31 g/mol
- 단동위원소 질량
- 354.09508216
개요
Isochlorogenic acid is a quinic acid.
이름 및 식별자
- 우선 이름
- 5Z-Caffeoylquinic acid
- IUPAC
- 3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
- 영어명
- [1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
- 분자식
- C16H18O9
- 분자량
- 354.31
이름 및 동의어
5Z-Caffeoylquinic acid3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid3-(((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4,5-trihydroxycyclohexane-1-carboxylic acidRefChem:1073517NSC4072971,3,4,5-tetrahydroxycyclohexanecarboxylic acid 3-(3,4-dihydroxycinnamate)SCHEMBL1228850SCHEMBL29627001CHEBI:143036CWVRJTMFETXNAD-DUXPYHPUSA-NBDBM153327HMS5080H04
이름 더 보기
IsochlorogenicIsochlorogenicaciIsochlorogensaureISOCHLOROGENIC ACID A(RG)3-O-Caffeoylquinic acid methyester1S-(1?,3?,4?,5?)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid(1S)-3β-[[3-(3,4-Dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1α,4β,5α-trihydroxycyclohexane-1β-carboxylic acidCyclohexanecarboxylic acid, 3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1S,3R,4S,5R)-1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid[1S-(1alpha,3beta,4beta,5alpha)]-3-[[3-(3,4-dihydroxyphenyl)-1-oxoallyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid
BPH-1068STL377917AKOS0221463131049703-62-95-Caffeoylquinic acid/Neochlorogenic acidFC177962VS-08670Caffeoyl quinic acid (isomer of 832, 833, 834)
데이터베이스 식별자
- CAS
534-61-2- ChEBI
CHEBI:143036- Nikkaji
- J1.012.712B
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 165 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 25
- 형식 전하
- 0
- 복잡도
- 534
실험 및 물리화학적 성질
Melting Point177 - 179 °C
Physical DescriptionSolid
물리화학적 성질
- 끓는 점
- 665 · 665.0±55.0 °C(Predicted)
- 밀도
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- 용해도
- 51.6 mg/ml · >51.6mg/ml in DMSO
- 물리적 상태
- 가루
- 산도 계수 (pKa)
- 3.91 · 3.91±0.50(Predicted)
- 색상
- 하얀색
- LogP
- -0.356 · -0.356 (est)
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
관련 반응
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