기본 정보
- CAS
319440-43-2- 표준 SMILES
CC(CO)C(=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
WWEOGFZEFHPUAM-UHFFFAOYSA-N- 분자식
- C25H42N7O18P3S
- 평균 분자량
- 853.6 g/mol
- 단동위원소 질량
- 853.15198968
개요
(S)-3-Hydroxyisobutyryl-CoA is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).
이름 및 식별자
- 우선 이름
- 3-hydroxyisobutyryl-Coenzyme A
- IUPAC
- S-[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]ethyl] 3-hydroxy-2-methylpropanethioate
- 영어명
- S-[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]ethyl] 3-hydroxy-2-methylpropanethioate
- 분자식
- C25H42N7O18P3S
- 분자량
- 853.62
이름 및 동의어
3-hydroxy-isobutyryl-CoA3-hydroxy-isobutyryl-coenzyme A3-hydroxyisobutyryl-Coenzyme ASCHEMBL177728813-Hydroxy-2-methylpropanoyl-Coenzyme A3-Hydroxy-2-methylpropionyl-Coenzyme A(S)-3-Hydroxyisobutyryl-CoAS-[(2S)-3-hydroxy-2-methylpropanoate]-CoACoenzyme A, S-[(2S)-3-hydroxy-2-methylpropanoate]S-[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]ethyl] 3-hydroxy-2-methylpropanethioate
데이터베이스 식별자
- CAS
319440-43-2- PubChem CID
- 88
물성
구조 계산 물성
- XLogP
- -5.8
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,450
실험 및 물리화학적 성질
Physical DescriptionSolid
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
약리 정보
Cellular LocationsExtracellular
Metabolite Pathways2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency
공급사1 곳
上海楷森生物科技有限公司17558870519 · [email protected]
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