[(R)-シアノ(フェニル)メチル]β-D-グルコピラノシドウロン酸
Vitamin B17
基本情報
- CAS
1332-94-1- 標準SMILES
N#C[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1- InChIKey
XLSLFPQAPYONPW-WHUHBCJBSA-N- 分子式
- C14H15NO7
- 平均分子量
- 309.27 g/mol
- 単同位体質量
- 309.08485182
概要
Laetrile is originally, the name laetrile was the contraction of laevo-mandelonitrile glucoside, a cyanogenic glycoside found naturally in some plants. Over the years the meaning of laetrile has changed. There are now preparations called Laetrile where amygdalin is the major constituent. Laetrile and amygdalin are often used interchangeably, but are different agents. Cyanide and benzaldehyde are metabolites of both laetrile and amygdalin. Both metabolites may possess antineoplastic properties. Laetrile has been used as an anticancer treatment in humans worldwide, but scientific evidence does not support its effectiveness. It is not approved for use in the United States. (NCI04)
名称と識別子
- 優先名称
- Vitamin B17
- IUPAC
- (2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- 現地名
- [(R)-シアノ(フェニル)メチル]β-D-グルコピラノシドウロン酸
- 英語名
- β-D-Glucopyranosiduronic acid, (R)-cyanophenylmethyl
- 分子式
- C14H15NO7
- 分子量
- 309.27
名称と別名
Laetrile1332-94-1l-Mandelonitrile-beta-glucuronosidebeta-D-Glucopyranosiduronic acid, alpha-cyanobenzylCyanophenylmethyl-beta-D-glucopyranosiduronic acidMandelonitrile-beta-glucuronideLaetrilleNSC103055RefChem:152107Vitamin B17Vitamin B(sub 17)Vitamin
名称をさらに表示
ビタミンB17[(R)-シアノ(フェニル)メチル]β-D-グルコピラノシドウロン酸レトリルラエトリル[(R)-シアノフェニルメチル]β-D-グルコピラノシドウロン酸L-マンデロニトリル-β-グルクロン酸(2S,3S,4S,5R,6R)-6-[(R)-シアノ(フェニル)メトキシ]-3,4,5-トリヒドロキシオキサン-2-カルボン酸L-Mandelonitrile-β-glucuronic acidβ-D-Glucopyranosiduronic acid, (R)-cyanophenylmethyl[(R)-Cyanophenylmethyl]β-D-glucopyranosiduronic acid[(R)-Cyano(phenyl)methyl]β-D-glucopyranosiduronic acid
NSC 103055BRN 5608756Mandelonitrile beta-glucuronide(2S,3S,4S,5R,6R)-6-[(R)-cyano(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acidorb1700022beta-D-Glucopyranosiduronic acid, cyanophenylmethyl, (R)-T2795LAKOS040748858
物性
構造計算による物性
- XLogP
- -0.3
- 極性表面積
- 140 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 4
- 重原子数
- 22
- 形式電荷
- 0
- 複雑度
- 442
物理化学的性質
- 融点
- 215 °C · 215°C
- 沸点
- 449.56 °C · 449.56°C (rough estimate)
- 比重(密度)
- 1.3031 · 1.3031 (rough estimate)
- 屈折率
- 1.53 · 1.5300 (estimate)
- 酸解離定数(Pka)
- 2.75 · 2.75±0.70(Predicted)
化学と産業
薬理情報
MeSH Pharmacological ClassificationAgents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
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