3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
기본 정보
- 표준 SMILES
CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=O)C/C=C/CC(=O)O- InChIKey
IFFFDKYRRUVOFP-HURBHMQQSA-N- 분자식
- C29H44N7O20P3S
- 평균 분자량
- 935.7 g/mol
- 단동위원소 질량
- 935.15746899
개요
3-oxo-5,6-dehydrosuberyl-CoA is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of a 3-oxo-5,6-dehydrosuberyl-CoA(5-).
이름 및 식별자
- 우선 이름
- 3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
- IUPAC
- (E)-8-[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]ethylsulfanyl]-6,8-dioxooct-3-enoic acid
이름 및 동의어
3-oxo-5,6-dehydrosuberyl-CoA3-oxo-8-carboxy-5-octenoyl-CoA3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[3-oxo-5,6-dehydro-7-carboxyheptanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}CoA 8:3;O3CHEBI:63253CHEBI:186430DTXSID701343753LMFA07050236(E)-8-[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]ethylsulanyl]-6,8-dioxooct-3-enoic acid
데이터베이스 식별자
- PubChem CID
- 56927757
- DTXSID
DTXSID701343753- ChEBI
CHEBI:63253
물성
구조 계산 물성
- XLogP
- -5.7
- 극성 표면적
- 443 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 25
- 회전 가능 결합 수
- 26
- 무거운 원자 수
- 60
- 형식 전하
- 0
- 복잡도
- 1,710
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