3-Hydroxy-3-methylglutaryl-CoA
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기본 정보
- CAS
1553-55-5- 표준 SMILES
CC(O)(CC(=O)O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](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
CABVTRNMFUVUDM-SJBCKIPMSA-N- 분자식
- C27H44N7O20P3S
- 평균 분자량
- 911.7 g/mol
- 단동위원소 질량
- 911.1574677
개요
3-hydroxy-3-methylglutaryl-CoA is an alpha, dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and an omega-carboxyacyl-CoA. It is functionally related to a glutaryl-CoA and a 3-hydroxy-3-methylglutaric acid. It is a conjugate acid of a 3-hydroxy-3-methylglutaryl-CoA(5-).
이름 및 식별자
- 우선 이름
- 3-Hydroxy-3-methylglutaryl-CoA
- IUPAC
- 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
- 영어명
- S-(hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A
- 분자식
- C27H44N7O20P3S
- 분자량
- 911.66
이름 및 동의어
3-Hydroxy-3-methylglutaryl-CoA(4-carboxy-3-hydroxy-3-methylbutanoyl)-CoACHEBI:11814(4-carboxy-3-hydroxy-3-methylbutanoyl)-coenzyme A3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}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 acid3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-((4-carboxy-3-hydroxy-3-methylbutanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl) dihydrogen diphosphate)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:1067952S-(Hydrogen 3-hydroxy-3-methylglutaryl)coenzyme A
물성
구조 계산 물성보충 중
- XLogP
- -6.6
- 극성 표면적
- 446 Ų
- 수소 결합 공여자 수
- 11
- 수소 결합 수용자 수
- 25
- 회전 가능 결합 수
- 24
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,610
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
물리화학적 성질
- 밀도
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
화학 및 산업
응용 분야
용도HMG-CoA is an intermediate in the mevalonate pathway.
관련 반응
12건
화합물 노트
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