4-Caffeoyl-5-feruloylquinic acid
기본 정보
- CAS
536981-78-9- 표준 SMILES
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O- InChIKey
SDMADMBVKYOYQN-CSPRBKSFSA-N- 분자식
- C26H26O12
- 평균 분자량
- 530.5 g/mol
- 단동위원소 질량
- 530.14242626
개요
See also: Stevia rebaudiuna Leaf (part of).
이름 및 식별자
- 우선 이름
- 4-Caffeoyl-5-feruloylquinic acid
- IUPAC
- (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
이름 및 동의어
4-Caffeoyl-5-feruloylquinic acid5NWR3CM3L4UNII-5NWR3CM3L4536981-78-9Cyclohexanecarboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3-dihydroxy-5-(((2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl)oxy)-, (1S,3R,4R,5R)-RefChem:259433-Feruloyl-4-caffeoylquinic acid96990-65-7(1S,3R,4R,5R)-4-(((E)-3-(3,4-Dihydroxyphenyl)acryloyl)oxy)-1,3-dihydroxy-5-(((E)-3-(4-hydroxy-3-methoxyphenyl)acryloyl)oxy)cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,3-dihydroxy-5-[[3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (1S,3R,4R,5R)-3-feruoyl-4-caffeoylquinic acid3-feruoyl-4-caffeoyl-quinic acid
이름 더 보기
DTXSID301383624HY-N10044TN7073DA-49593TS-10196CS-0253718Q27262608
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- 1.9
- 극성 표면적
- 200 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 38
- 형식 전하
- 0
- 복잡도
- 903
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