기본 정보
- 표준 SMILES
CC(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
QHHKKMYHDBRONY-RMNRSTNRSA-N- 분자식
- C25H42N7O18P3S
- 평균 분자량
- 853.6 g/mol
- 단동위원소 질량
- 853.15198968
이름 및 식별자
- 우선 이름
- 3-Hydroxybutyryl-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] 3-hydroxybutanethioate
- 영어명
- [5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(3-hydroxybutanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]-phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
- 분자식
- C25H42N7O18P3S
- 분자량
- 0
이름 및 동의어
3-hydroxybutyryl-CoA3-Hydroxybutyryl-coenzyme Abeta-hydroxybutyryl-CoA2871-66-13-hydroxybutanoyl-CoAbeta-Hydroxybutyryl-coenzyme ACoenzyme A, 3-hydroxybutyryl-S-(3-hydroxybutyryl)-CoAS-(3-hydroxybutanoyl)-CoAS-(3-hydroxybutyryl)-coenzyme AS-(3-hydroxybutanoyl)-coenzyme AS-[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] 3-hydroxybutanethioate
이름 더 보기
β-hydroxybutyryl CoA[5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-(3-hydroxybutanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]-phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
CHEBI:37050S-(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) 3-hydroxybutanethioateRefChem:94267(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(((hydroxy((hydroxy(3-hydroxy-3-((2-((2-(((3R)-3-hydroxybutanoyl)sulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)-2,2-dimethylpropoxy)phosphoryl)oxy)phosphoryl)oxy)methyl)oxolan-3-yl)oxy)phosphonic acidCoenzyme A, S-(3-hydroxybutanoate)3-hydroxybutanoyl-coenzyme aCoA 4:0;OSCHEMBL60564
데이터베이스 식별자
- CAS
2871-66-1- PubChem CID
- 644065
- DTXSID
DTXSID90951355- ChEBI
CHEBI:37050- Nikkaji
- J1.124.221I
물성
구조 계산 물성
- XLogP
- -5.9
- 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
화학 및 산업
공급사3 곳
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
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