基本情報
- CAS
62681-12-3- 標準SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C- InChIKey
LNOFKAWCANXKAC-LLQZFEROSA-N- 分子式
- C24H38O4
- 平均分子量
- 390.6 g/mol
- 単同位体質量
- 390.27700969
概要
3alpha,12alpha-dihydroxy-5beta-chol-6-en-24-oic acid is a dihydroxy-5beta-cholanic acid that is deoxycholic acid with a double bond at position 6. It has a role as a metabolite. It is a dihydroxy-5beta-cholanic acid and a bile acid. It is functionally related to a deoxycholic acid.
名称と識別子
- 優先名称
- 3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid
- IUPAC
- (4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
名称と別名
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid62681-12-3CHEBI:73926DTXSID80332073(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid(4R)-4-((3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)pentanoic acidRefChem:1068879DTXCID302831673alpha,12alpha-Dihydroxy-5beta-chol-6-enoatechol-6-en-24-oic acid, 3,12-dihydroxy-, (3alpha,5beta,12alpha)-LMST040102205beta-Chol-6-enic acid, 3alpha,12alpha-dihydroxy-
名称をさらに表示
Q27144249(3alpha,5beta,12alpha)-3,12-dihydroxychol-6-en-24-oic acid
データベース識別子
- CAS
62681-12-3
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 77.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 4
- 回転可能結合数
- 4
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 645
実験および物理化学的性質
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
関連反応
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化合物ノート
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