기본 정보
- CAS
24330-89-0- 표준 SMILES
CCCCCCCCCCCCCCCCCCCCCC(=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
NDDZLVOCGALPLR-GNSUAQHMSA-N- 분자식
- C43H78N7O17P3S
- 평균 분자량
- 1,090.1 g/mol
- 단동위원소 질량
- 1,089.43877621
개요
Docosanoyl-CoA is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. It is a saturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is functionally related to a docosanoic acid. It is a conjugate acid of a docosanoyl-CoA(4-).
이름 및 식별자
- 우선 이름
- docosanoyl-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] docosanethioate
- 현지명
- 베헤닐-조효소A
- 영어명
- behenyl-coenzyme A
- 분자식
- C43H78N7O17P3S
- 분자량
- 1090.11
이름 및 동의어
Behenyl-coenzyme ABehenoyl-CoABehenyl-coaDocosanoyl-CoA24330-89-0behenyl CoAbehenoyl-Coenzyme Adocosanoyl-coenzyme ACoenzyme A, behenyl-CHEBI:65088DTXSID601790693'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-({2-[(docosanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}butyl] dihydrogen diphosphate}
이름 더 보기
베헤닐-조효소A
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] docosanethioate3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-((2-((docosanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)butyl) 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) docosanethioateRefChem:920561DTXCID40101560S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] docosanethioateCoenzyme A, S-docosanoateBehenoyl-CoA; Docosanoyl-CoA
데이터베이스 식별자
- CAS
24330-89-0- PubChem CID
- 168166
- DTXSID
DTXSID60179069- ChEBI
CHEBI:65088
물성
구조 계산 물성
- XLogP
- 4.9
- 극성 표면적
- 389 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 40
- 무거운 원자 수
- 71
- 형식 전하
- 0
- 복잡도
- 1,730
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
물리화학적 성질
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
화학 및 산업
공급사2 곳
Alfa Chemistry+1-5166625404 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
추가 설명
정의ChEBI: A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid.
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