(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
기본 정보
- CAS
1169932-06-2- 표준 SMILES
C[C@H](O)[C@H](C)C(=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
PEKYNTFSOBAABV-LQUDNSJZSA-N- 분자식
- C26H44N7O18P3S
- 평균 분자량
- 867.7 g/mol
- 단동위원소 질량
- 867.16763975
개요
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA is an (S)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S,3S)-3-hydroxy-2-methylbutanoic acid. It has a role as a mouse metabolite. It is a (S)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a hydroxybutanoyl-CoA and a methylbutanoyl-CoA. It is functionally related to a butyryl-CoA and a (2S,3S)-3-hydroxy-2-methylbutanoic acid. It is a conjugate acid of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(4-).
이름 및 식별자
- 우선 이름
- (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA
- IUPAC
- S-[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]ethyl] (2S,3S)-3-hydroxy-2-methylbutanethioate
이름 및 동의어
(2S,3S)-3-hydroxy-2-methylbutanoyl-CoA(2S,3S)-3-hydroxy-2-methylbutanoyl-coenzyme A(S)-3-hydroxy-2-methylbutyryl-CoA(S,S)-3-hydroxy-2-methylbutyryl-coenzyme A(S,S)-3-hydroxy-2-methylbutanoyl-coenzyme A3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}S-[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]ethyl] (2S,3S)-3-hydroxy-2-methylbutanethioate(2S,3S)-3-hydroxy-2-methylbutyryl-CoAC04405SCHEMBL1533827CHEBI:154493S-hydroxy-2S-methylbutanoyl-CoA
이름 더 보기
DTXSID401375991LMFA070501092-methyl-3-hydroxybutyryl-Coenzyme A3-hydroxy-2-methylbutyryl-Coenzyme A1169932-06-2(S)-3-hydroxy-2-methylbutyryl-coenzyme ACHEBI:15449; (Acyl-CoA); [M+H]+;(2S,3S)-3-hydroxy-2-methylbutyryl-Coenzyme A
물성
구조 계산 물성
- XLogP
- -5.4
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,480
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
화학 및 산업
약리 정보
Cellular LocationsExtracellular
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
관련 반응
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