基本情報
- CAS
1355682-91-5- 標準SMILES
C[C@@H]1O[C@@H](OCCCCCCCCCCCCCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O- InChIKey
YWCSAWTVTUALQW-JTCWXIJDSA-N- 分子式
- C27H52O7
- 平均分子量
- 488.7 g/mol
- 単同位体質量
- 488.37130399
概要
Bhos#38 is an -hydroxy fatty acid ascaroside that is oscr#38 in which the pro-R hydrogen 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-hydroxy fatty acid ascaroside. It is functionally related to an oscr#38 and a (3R)-3,21-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhos#38(1-).
名称と識別子
- 優先名称
- (3R)-21-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-3-hydroxyheneicosanoic acid
- IUPAC
- (3R)-21-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyhenicosanoic acid
名称と別名
1355682-91-5(3R)-21-((3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy)-3-hydroxyheneicosanoic acid(3R)-21-[(3,6-Dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyheneicosanoic acidRefChem:208045bhos#38(3R)-21-[(3,6-dideoxy-alpha-L-arabino-hexopyranosyl)oxy]-3-hydroxyhenicosanoic acid3R-hydroxy-21-(3'R,5'R-dihydroxy-6'S-methyl-(2H)-tetrahydropyran-2'-yloxy)-henicosanoic acidSCHEMBL30465020CHEBI:79269DTXSID601134454LMFA13040056Q27148325
名称をさらに表示
(3R)-21-[(3,6-Dideoxy-I+/--L-arabino-hexopyranosyl)oxy]-3-hydroxyheneicosanoic acid3R-hydroxy-21-(3,6-dideoxy-alpha-L-arabino-hexopyranosyloxy)-heneicosanoic acid
データベース識別子
- CAS
1355682-91-5- PubChem CID
- 86289857
- DTXSID
DTXSID601134454- ChEBI
CHEBI:79269
物性
構造計算による物性
- XLogP
- 6.8
- 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
- 22
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 488
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
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化合物ノート
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