기본 정보
- CAS
1264-45-5- 표준 SMILES
CC(C(=O)O)C(=O)SCCNC(=O)CCNC(=O)C(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
MZFOKIKEPGUZEN-RVTPZZGCSA-N- 분자식
- C25H40N7O19P3S
- 평균 분자량
- 867.6 g/mol
- 단동위원소 질량
- 867.13125424
개요
Coenzyme A, S-(hydrogen methylpropanedioate) has been reported in Homo sapiens and Escherichia coli with data available.
이름 및 식별자
- 우선 이름
- 9-(5-O-((((4-((3-((2-((2-Carboxypropanoyl)sulfanyl)ethyl)imino)-3-hydroxypropyl)imino)-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)-3-O-phosphonopentofuranosyl)-9H-purin-6-amine
- IUPAC
- 3-[2-[3-[[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]-2-methyl-3-oxopropanoic acid
- 현지명
- 메틸말로닐-코엔자임A
- 영어명
- methylmalonyl-coenzyme A
- 분자식
- C25H40N7O19P3S
- 분자량
- 867.61
이름 및 동의어
DTXSID209255293-[2-[3-[[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]-2-methyl-3-oxopropanoic acid9-{5-O-[{[(4-{[3-({2-[(2-Carboxypropanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine3-(2-(3-((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)-2-methyl-3-oxopropanoic acid9-(5-O-((((4-((3-((2-((2-Carboxypropanoyl)sulfanyl)ethyl)imino)-3-hydroxypropyl)imino)-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)-3-O-phosphonopentofuranosyl)-9H-purin-6-amineRefChem:312835DTXCID501354356Coenzyme A, S-(hydrogen methylpropanedioate)
물성
구조 계산 물성
- XLogP
- -5.4
- 극성 표면적
- 426 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,530
물리화학적 성질
- 밀도
- 1.92 · 1.92±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
화학 및 산업
공급사10 곳
MedBio脉铂医药021-69568360 18916172912 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
湖北艾普蒂生物工程有限公司17762444226 · [email protected]
ChemeGen 中国18818260767 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
南通信合生物科技有限公司13813727166，15370460228; 13813727166 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Shaanxi Dideu Medichem Co. Ltd+86-17392712779 · [email protected]
추가 설명
정의ChEBI: A member of the class of malonyl-CoAs that is malonyl-CoA carrying a methyl group on the malony side chain.
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