기본 정보
- CAS
83327-20-2- 표준 SMILES
O=S(=O)(O)O/N=C(/Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
CSMYCLLHRFFFLG-WVGMDVCISA-N- 분자식
- C16H20N2O10S2
- 평균 분자량
- 464.5 g/mol
- 단동위원소 질량
- 464.05593719
개요
4-hydroxyglucobrassicin is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It is functionally related to a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).
이름 및 식별자
- 우선 이름
- 4-Ohimg
- IUPAC
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
- 현지명
- 4-하이드록시글루코브라시신
- 영어명
- 4-Hydroxyglucobrassicin
- 분자식
- C16H20N2O10S2
- 분자량
- 464.47
이름 및 동의어
4-Ohimg4-Hydroxy-3-indolylmethylglucosinate[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate4-Hydroxy-3-indolylmethyl glucosinolate1-Thio-beta-D-glucopyranose 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate)beta-D-Glucopyranose, 1-thio-, 1-(4-hydroxy-N-(sulfooxy)-1H-indole-3-ethanimidate)(((2-(4-Hydroxy-1H-indol-3-yl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)ethylidene)amino)oxy)sulfonic acid4-하이드록시글루코브라시신Hydroxyglucobrassicin4-Hydroxyglucobrassin4-HydroxyglucobrassicinSimvastatin Impurity 40
이름 더 보기
4-hydroxyglucobrassicin(1-)4-Hydroxyglucobrassicin Sodium Salt4-hydroxy-3-indolylmethylglucosinolate4-Hydroxyglucobrassicin potassium salt
물성
구조 계산 물성
- XLogP
- -0.4
- 극성 표면적
- 236 Ų
- 수소 결합 공여자 수
- 7
- 수소 결합 수용자 수
- 12
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 717
물리화학적 성질
- 밀도
- 1.89 · 1.89±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 9.68 · 9.68±0.40(Predicted)
공급사
불러오는 중…
공개 문의
불러오는 중…
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…