基本情報
- CAS
1355682-70-0- 標準SMILES
C[C@H](CCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O- InChIKey
LONSJLDZLUHCRR-LJNMJUOLSA-N- 分子式
- C27H52O7
- 平均分子量
- 488.7 g/mol
- 単同位体質量
- 488.37130399
概要
Bhas#38 is an (1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid, a 3-hydroxy carboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It is functionally related to an ascr#38 and a (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhas#38(1-).
名称と識別子
- 優先名称
- (3R,20R)-20-((3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-3-hydroxyheneicosanoic acid
- IUPAC
- (3R,20R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhenicosanoic acid
名称と別名
1355682-70-0(3R,20R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyheneicosanoic acid(3R,20R)-20-((3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-3-hydroxyheneicosanoic acidRefChem:208136bhas#38(3R,20R)-20-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhenicosanoic acid3R-hydroxy-20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acidSCHEMBL30465067CHEBI:79239DTXSID901129052LMFA13040042Q27148293
名称をさらに表示
(3R,20R)-20-[(3,6-Dideoxy-I+/--L-arabino-hexopyranosyl)oxy]-3-hydroxyheneicosanoic acid3R-hydroxy-20R-(3,6-dideoxy-alpha-L-arabino-hexopyranosyloxy)-heneicosanoic acid3R-hydroxy-20R-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-heneicosanoic acid
データベース識別子
- CAS
1355682-70-0- PubChem CID
- 86289828
- DTXSID
DTXSID901129052- ChEBI
CHEBI:79239
物性
構造計算による物性
- XLogP
- 6.7
- 極性表面積
- 116 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 7
- 回転可能結合数
- 21
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 501
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty acyl glycosides [FA13] -> Ascarosides [FA1304]
関連反応
0 件
現在のフィルター条件では反応記録がありません。
化合物ノート
読み込み中…