기본 정보
- 표준 SMILES
COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O- InChIKey
VTMFDSJJVNQXLT-XQCMRRNBSA-N- 분자식
- C17H20O9
- 평균 분자량
- 368.3 g/mol
- 단동위원소 질량
- 368.11073222
개요
4-O-feruloylquinic acid is an organic molecular entity.
이름 및 식별자
- 우선 이름
- 4-O-Feruloylquinic acid
- IUPAC
- trans-(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
- 현지명
- 4-O-페룰로일퀴닉산
- 영어명
- 4-O-Feruloylquinic acid
- 분자식
- C17H20O9
- 분자량
- 368.34
이름 및 동의어
4-O-Feruloylquinic acid2613-86-7RefChem:10713254-Feruloylquinic acid4-O-feruloyl-D-quinic acid4-O-(E)-Feruloylquinic Acid (~90%)(3R,5R)-1,3,5-trihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid96646-16-1(1S,3R,4S,5R)-1,3,5-trihydroxy-4-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexanecarboxylic acidO-Feruloylquinate[1R-[1a,3a,4a(E),5ss]]-1,3,5-Trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-Cyclohexanecarboxylic Acid;orb1297489
이름 더 보기
4-O-페룰로일퀴닉산4-Feruoylquinic acid4-O-Feruloylquinic acid, 10 mM in DMSO4-O-Feruloylquinic Acid DISCONTINUED. Please see F308985.4-Feruloylquinic acid,inhibit,4 O Feruloylquinic acid,Inhibitor,4OFeruloylquinic acid(1S,3R,4S,5R)-1,3,5-Trihydroxy-4-((3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexane-1-carboxylic acidCyclohexanecarboxylic acid, 1,3,5-trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1α,3R,4α,5R)-(1alpha,3R,4alpha,5R)-1,3,5-Trihydroxy-4-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]cyclohexanecarboxylic acid
orb3178318SCHEMBL29638762CHEBI:18013CHEBI:176888CHEBI:189458DTXSID201369910HY-N6598TN1282
데이터베이스 식별자
- CAS
2613-86-7- PubChem CID
- 10177048
- DTXSID
DTXSID201369910- ChEBI
CHEBI:176888- Nikkaji
- J691.349K
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 154 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 26
- 형식 전하
- 0
- 복잡도
- 534
물리화학적 성질
- 녹는점
- 195 · 195-196 °C(Solv: water (7732-18-5))
- 끓는 점
- 656.1 · 656.1±55.0 °C(Predicted)
- 밀도
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- 저장 조건
- 2 · 2-8°C
- 산도 계수 (pKa)
- 4.07 · 4.07±0.50(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
- 주요 응용
- 음식 및 음료제약
- InChI
- InChI=1/C17H20O9/c1-25-13-6-9(2-4-10(13)18)3-5-14(21)26-15-11(19)7-17(24,16(22)23)8-12(15)20/h2-6,11-12,15,18-20,24H,7-8H2,1H3,(H,22,23)/t11-,12-,15-,17+/s3
- InChIKey
- VTMFDSJJVNQXLT-YYJRJVKZNA-N
- SMILES
- O([C@@H]1[C@@H](C[C@@](O)(C(=O)O)C[C@H]1O)O)C(=O)C=CC1C=CC(O)=C(OC)C=1 |&1:1,2,4,10,r|
안전 및 규제
안전 데이터
- wgk
- WGK 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도4-O-Feruloylquinic Acid is a methanolic extract of Murraya Paniculata leaves that exhibits antioxidant and antimicrobial properties against fungi, gram positive and gram negative bacteria.
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