기본 정보
- 표준 SMILES
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO- InChIKey
XJMPAUZQVRGFRE-UHFFFAOYSA-N- 분자식
- C17H24O11
- 평균 분자량
- 404.4 g/mol
- 단동위원소 질량
- 404.13186159
개요
methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate has been reported in Gardenia jasminoides, Huito, and other organisms with data available.
이름 및 식별자
- 우선 이름
- methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
- IUPAC
- methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
이름 및 동의어
MLS000877010methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylateSMR000440681Compound NP-005097cid_100058MEGxp0_001384orb1222464orb3172455CHEMBL1482711ACon1_001280BDBM82854HMS2271C15
이름 더 보기
s3293AKOS040739744NCGC00169504-01NCGC00169504-02DB-046471T130686BRD-A68893958-001-01-47-hydroxy-7-(hydroxymethyl)-1-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid methyl ester
데이터베이스 식별자
- ChEMBL
CHEMBL1482711
물성
구조 계산 물성
- XLogP
- -2.8
- 극성 표면적
- 175 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 649
관련 반응
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