기본 정보
- CAS
79315-17-6- 표준 SMILES
CCCCC/C=C/C=C/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
FASAKYLWSRDQOH-IKZSJNQUSA-N- 분자식
- C31H50N7O17P3S
- 평균 분자량
- 917.8 g/mol
- 단동위원소 질량
- 917.21967532
이름 및 식별자
- 우선 이름
- 2,4-Decadienoyl-CoA
- IUPAC
- S-[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]ethyl] (2E,4E)-deca-2,4-dienethioate
- 영어명
- [5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-deca-2,4-dienoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
- 분자식
- C31H50N7O17P3S
- 분자량
- 917.75
이름 및 동의어
2,4-Decadienoyl-CoA2-trans,4-cis-Decadienoyl-Coenzyme A(E,Z)-17-hydroxy-1-methyl-17-propyl-CoA(E,Z)-17-hydroxy-1-methyl-17-propyl-Coenzyme AQ65707096{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E,4E)-deca-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid2,4-decadienoyl-coenzyme A2-trans-4-cis-Decadienoyl-CoACoenzyme A, S-(2E,4Z)-2,4-decadienoate[5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-deca-2,4-dienoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
데이터베이스 식별자
- CAS
79315-17-6- PubChem CID
- 22833562
물성
구조 계산 물성
- XLogP
- -2.1
- 극성 표면적
- 389 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 26
- 무거운 원자 수
- 59
- 형식 전하
- 0
- 복잡도
- 1,610
실험 및 물리화학적 성질
Physical DescriptionSolid
화학 및 산업
약리 정보
Cellular LocationsExtracellular
공급사1 곳
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