trans-5-O-(4-coumaroyl)-D-quinic acid
기본 정보
- CAS
1899-30-5- 표준 SMILES
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O- InChIKey
BMRSEYFENKXDIS-OTCYKTEZSA-N- 분자식
- C16H18O8
- 평균 분자량
- 338.31 g/mol
- 단동위원소 질량
- 338.10016753
개요
5-p-coumaroylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of 4-coumaric acid with the 5-hydroxy group of ()-quinic acid. It has a role as a metabolite. It is a cinnamate ester and a cyclitol carboxylic acid. It is functionally related to a (-)-quinic acid and a 4-coumaric acid.
이름 및 식별자
- 우선 이름
- trans-5-O-(4-coumaroyl)-D-quinic acid
- IUPAC
- (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
- 영어명
- (1R,3S,4R,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-cyclohexane-1-carboxylic acid
- 분자식
- C16H18O8
- 분자량
- 338.31
이름 및 동의어
5746-55-45-O-(E)-p-Coumaroylquinic acid2-Coumaroylquinic acidtrans-5-O-(4-coumaroyl)-D-quinic acidp-Coumaroyl quinic acid1899-30-53-O-p-Coumaroylquinic acid(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acido-Coumaroylquinic acid(1R,3S,4R,5S)-1,3,4-TRIHYDROXY-5-[(E)-3-(4-HYDROXYPHENYL)PROP-2-ENOYL]OXY-CYCLOHEXANE-1-CARBOXYLIC ACID4C4BU5688G(1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(((E)-3-(4-hydroxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acid
이름 더 보기
Rivastigmine Impurity 463-O-p-Coumaroylquinic acid, 10 mM in DMSO3 O p Coumaroylquinic acid,3OpCoumaroylquinic acid
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexanecarboxylic acid3-O-Coumaroylquinic acidUNII-4C4BU5688GCoumaroylquinic acidCYCLOHEXANECARBOXYLIC ACID, 1,3,4-TRIHYDROXY-5-(((2E)-3-(4-HYDROXYPHENYL)-1-OXO-2-PROPEN-1-YL)OXY)-, (1S,3R,4R,5R)-Cyclohexanecarboxylic acid, 1,3,4-trihydroxy-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3R,4R,5R)-p-coumaroyl-quinic acid5-P-COQA
물성
구조 계산 물성
- XLogP
- -0.1
- 극성 표면적
- 145 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 24
- 형식 전하
- 0
- 복잡도
- 496
물리화학적 성질
- 녹는점
- 215 · 215-218 °C
- 끓는 점
- 613.2 · 613.2±55.0 °C(Predicted)
- 밀도
- 1.55 · 1.55±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 3.9 · 3.90±0.50(Predicted)
- 물리적 상태
- Solid
- 색상
- White to off-white
관련 반응
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