HMG-CoA

HCID 445127CAS 1553-55-5

基本情報

標準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
単同位体質量: 911.15746899

名称と識別子

優先名称: HMG-CoA
IUPAC: (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

名称と別名

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-

名称をさらに表示

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

データベース識別子

CAS: 1553-55-5、26926-09-0
PubChem CID: 445127
DTXSID: DTXSID40862689
ChEMBL: CHEMBL1794644
ChEBI: CHEBI:15467
EC Number: 216-301-7

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

Physical DescriptionSolid

Collision Cross Section · 2 件

265.4 Å² [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；261.9 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；266.2 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]；267.3 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

259.35 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

化学と産業

薬理情報

Tissue LocationsAdrenal Gland；Fibroblasts；Intestine

Cellular LocationsCytoplasm；Endoplasmic reticulum；Extracellular；Membrane；Mitochondria；Peroxisome

Metabolite Pathways · 1 件

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