기본 정보
- 표준 SMILES
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O- InChIKey
YKRGDOXKVOZESV-UHFFFAOYSA-N- 분자식
- C23H28O11
- 평균 분자량
- 480.5 g/mol
- 단동위원소 질량
- 480.16316172
개요
Paeony root has been reported in Paeonia emodi, Paeonia officinalis, and other organisms with data available.
이름 및 식별자
- 우선 이름
- Paeony root
- IUPAC
- [6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate
이름 및 동의어
(6-hydroxy-8-methyl-3-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-9,10-dioxatetracyclo(4.3.1.02,5.03,8)decan-2-yl)methyl benzoate[6-Hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoateRefChem:1094261Paeonia moutans2410paeonilflorinPaeoniflorin CRS[1a-(Hexopyranosyloxy)-5-hydroxy-2-methyltetrahydro-1H-2,5-methano-3,4-dioxacyclobuta[cd]pentalen-5b(3aH)-yl]methyl benzoatePaeoniflorin (Standard)NSC178886CHEMBL1972762Paeoniflorin (NSC 178886)
이름 더 보기
DTXSID90860296HMS5081A03SMP2_000313.beta.-D-Glucopyranoside,5-methano-1H-3,4-dioxacyclobuta[cd]pentalen-1a(2H)-yl, [1aR-(1a.alpha.,2.beta.,3a.alpha.,5.alpha.,5a.alpha.,5b.alpha.)]-[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-2-yl]methyl benzoate[hydroxy-methyl-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]yl]methyl benzoate
데이터베이스 식별자
- CAS
23180-57-6- PubChem CID
- 425990
- DTXSID
DTXSID90860296- ChEMBL
CHEMBL1972762
물성
구조 계산 물성
- XLogP
- -1
- 극성 표면적
- 164 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 849
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