4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
基本情報
- CAS
616897-75-7- 標準SMILES
CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3- InChIKey
LEUVIESGHNFBEK-WKYRUEGDSA-N- 分子式
- C29H48O2
- 平均分子量
- 428.7 g/mol
- 単同位体質量
- 428.36543077
概要
4alpha-hydroxymethyl-4beta-methylzymosterol is a 3beta-sterol that consists of 4beta-methylzymosterol in which the 4alpha-hydrogen is replaced by a hydroxymethyl group. It has a role as a human metabolite. It is a diol and a 3beta-sterol. It is functionally related to a zymosterol. It derives from a hydride of a lanostane.
名称と識別子
- 優先名称
- 4alpha-Hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol
- IUPAC
- (3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
名称と別名
4alpha-hydroxymethyl-4beta-methyl-5alpha-cholesta-8,24-dien-3beta-ol4alpha-hydroxymethyl-4beta-methylzymosterol(3beta,4alpha,5alpha)-4-(hydroxymethyl)-4-methylcholesta-8,24-dien-3-ol4a-hydroxymethyl-4b-methyl-5a-cholesta-8,24-dien-3b-olSCHEMBL3937578CHEBI:87289DTXSID901343642LMST01010232616897-75-7Q27159494(3b,4a,5a)-4-(Hydroxymethyl)-4-methylcholesta-8,24-dien-3-ol4alpha-(hydroxymethyl)-4-methyl-5alpha-cholesta-8,24-dien-3beta-ol
名称をさらに表示
(3S,4R,5R,10S,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
データベース識別子
- CAS
616897-75-7- PubChem CID
- 22298936
- DTXSID
DTXSID901343642- ChEBI
CHEBI:87289- Nikkaji
- J1.980.418F
物性
構造計算による物性
- XLogP
- 7.7
- 極性表面積
- 40.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 2
- 回転可能結合数
- 5
- 重原子数
- 31
- 形式電荷
- 0
- 複雑度
- 746
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cholesterol and derivatives [ST0101]
関連反応
0 件
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化合物ノート
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