3-Hydroxy-3-methylglutaryl CoA

HCID 84

基本情報

標準SMILES: CC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O
InChIKey: CABVTRNMFUVUDM-UHFFFAOYSA-N
分子式: C27H44N7O20P3S
平均分子量: 911.7 g/mol
単同位体質量: 911.15746899

名称と識別子

優先名称: 3-Hydroxy-3-methylglutaryl CoA
IUPAC: 5-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

名称と別名

3-Hydroxy-3-methylglutaryl CoARefChem:10679515-(2-(3-((4-(((5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl)oxy-hydroxyphosphoryl)oxy-2-hydroxy-3,3-dimethylbutanoyl)amino)propanoylamino)ethylsulfanyl)-3-hydroxy-3-methyl-5-oxopentanoic acidS-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme ACoenzyme A, S-(hydrogen 3-hydroxy-3-methylpentanedioate)SCHEMBL4358590CABVTRNMFUVUDM-UHFFFAOYSA-NBAA55355DL-3-Hydroxy-3-methylglutaryl coenzyme APD022239NS00120598Coenzyme A, S-(hydrogen 3-hydroxy-3-methylglutarate)

データベース識別子

PubChem CID: 84

物性

構造計算による物性

XLogP: -6.6
極性表面積: 446 Å²
水素結合供与体数: 11
水素結合受容体数: 25
回転可能結合数: 24
重原子数: 58
形式電荷: 0
複雑度: 1,610

実験および物理化学的性質

Collision Cross Section265.5 Å² [M+H]+；267.2 Å² [M-2H+Na]-；265.7 Å² [M+Na]+；261.7 Å² [M-H]-