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] oct-2-enethioate
기본 정보
- CAS
66060-79-5- 표준 SMILES
CCCCCC=CC(=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
CPSDNAXXKWVYIY-UHFFFAOYSA-N- 분자식
- C29H48N7O17P3S
- 평균 분자량
- 891.7 g/mol
- 단동위원소 질량
- 891.20402525
개요
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] oct-2-enethioate has been reported in Homo sapiens and Escherichia coli with data available.
이름 및 식별자
- 우선 이름
- 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] oct-2-enethioate
- 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] oct-2-enethioate
- 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] oct-2-enethioate
- 분자식
- C29H48N7O19P3S
- 분자량
- 923.71
이름 및 동의어
S-2-octenoate Coenzyme ACoenzyme A, S-(2E)-2-octenoateS-2-octenoateS-2-octenoic acidS-2-octenoate CoAS-2-Octenoyl CoAS-[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] oct-2-enethioateS-2-Octenoyl coenzyme ADTXSID3040851071629-68-0RCA06079S-{1-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} oct-2-enethioate
이름 더 보기
Suberyl-CoASuberyl coenzyme ACoenzyme A, S-(hydrogen octanedioate)
물성
구조 계산 물성
- XLogP
- -2.8
- 극성 표면적
- 389 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 25
- 무거운 원자 수
- 57
- 형식 전하
- 0
- 복잡도
- 1,530
실험 및 물리화학적 성질
LogP5.349
Physical DescriptionSolid
화학 및 산업
약리 정보
Cellular LocationsExtracellular
응용 분야
용도Suberyl-CoA is one of the longer dicarboxylyl-CoA esters, used to identification of a succinyl-CoA thioesterase.
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