3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
基本情報
- CAS
2461-62-3- 標準SMILES
CC(CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O- InChIKey
SBYLHTNKEWSLBA-CPRJDYHCSA-N- 分子式
- C48H80N7O19P3S
- 平均分子量
- 1,184.2 g/mol
- 単同位体質量
- 1,183.44425551
概要
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
名称と識別子
- 優先名称
- 3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA
- IUPAC
- S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 6-[(3R,5S,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanethioate
名称と別名
3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA3a,7a-Dihydroxy-5b-cholestanoyl-CoASCHEMBL29395501C046443-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-CoA3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-Coenzyme A3-alpha,7-alpha-Dihydroxy-5-beta-cholestanoyl-Coenzyme A3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA; (Acyl-CoA); [M+H]+;{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-({6-[(2S,5R,7S,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptanoyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
データベース識別子
- CAS
2461-62-3- PubChem CID
- 440420
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 429 Ų
- 水素結合供与体数
- 11
- 水素結合受容体数
- 24
- 回転可能結合数
- 26
- 重原子数
- 78
- 形式電荷
- 0
- 複雑度
- 2,250
実験および物理化学的性質
Physical DescriptionSolid
化学と産業
薬理情報
Cellular LocationsEndoplasmic reticulum
Metabolite Pathways27-Hydroxylase Deficiency
関連反応
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化合物ノート
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