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结构：CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O
HCID445127

HMG-CoA

(3S)-5-[2-[3-[[(2R)-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]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acid

C27H44N7O20P3S911.7 g/molCAS 1553-55-5
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IDENTITY

结构与身份

标准 SMILES
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)O
InChIKey
CABVTRNMFUVUDM-VRHQGPGLSA-N
分子式
C27H44N7O20P3S
平均分子量
911.7 g/mol
单同位素质量
911.15746899

COMPUTED

结构计算性质

已同步
XLogP
-6.6
极性表面积
446 Ų
氢键供体
11
氢键受体
25
可旋转键
24
重原子
58
形式电荷
0
复杂度
1,610

PROPERTIES

实验与物化性质

来源：PubChem
Physical Description

Solid

Collision Cross Section

265.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；261.9 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；266.2 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；267.3 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

259.35 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

PHARMACOLOGY

药理信息

来源：PubChem
Tissue Locations

Adrenal Gland；Fibroblasts；Intestine

Cellular Locations

Cytoplasm；Endoplasmic reticulum；Extracellular；Membrane；Mitochondria；Peroxisome

Metabolite Pathways

2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency；3-Hydroxy-3-Methylglutaryl-CoA Lyase Deficiency；3-hydroxyisobutyric acid dehydrogenase deficiency；3-hydroxyisobutyric aciduria；3-Methylcrotonyl Coa Carboxylase Deficiency Type I；3-Methylglutaconic Aciduria Type I；3-Methylglutaconic Aciduria Type III；3-Methylglutaconic Aciduria Type IV；Alendronate Action Pathway；Atorvastatin Action Pathway；Total 43 pathways, visit the HMDB page for details

ALIASES

名称与别名

共 41 条
HMG-CoA(S)-3-hydroxy-3-methylglutaryl-CoAhydroxymethylglutaryl-CoAHydroxymethylglutaroyl coenzyme A3-hydroxy-3-methylglutaryl-coenzyme A1553-55-5(3S)-5-[2-[3-[[(2R)-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]ethylsulfanyl]-3-hydroxy-3-methyl-5-oxopentanoic acidCHEBI:15467S-(Hydrogen 3-hydroxy-3-methylpentanedioate) coenzyme A(3S)-5-(2-(3-(((2R)-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)ethylsulfanyl)-3-hydroxy-3-methyl-5-oxopentanoic acidRefChem:70416coenzyme A, 3-hydroxy-3-methylglutaryl-216-301-7HMG-coenzyme A(3S)-3-hydroxy-3-methylglutaryl-CoA(S)-3-hydroxy-3-methylglutaryl-coenzyme AMevaldyl-Coenzyme A26926-09-0S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A3-hydroxy-3-methyl-glutaryl-CoA

REACTIONS

参与反应

17 条
全部作为反应物作为生成物作为试剂作为催化剂作为溶剂