기본 정보
- 표준 SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C=CCC(=O)O- InChIKey
URTLOTISFJPPOU-UHFFFAOYSA-N- 분자식
- C26H40N7O19P3S
- 평균 분자량
- 879.6 g/mol
- 단동위원소 질량
- 879.13125295
이름 및 식별자
- 우선 이름
- Coenzyme A, S-(5-hydrogen 2-pentenedioate)
- IUPAC
- 5-[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]ethylsulfanyl]-5-oxopent-3-enoic acid
- 영어명
- 4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]but-3-enoic acid
- 분자식
- C26H40N7O19P3S
- 분자량
- 0
이름 및 동의어
glutaconyl-coenzyme ACoenzyme A, glutaconyl-6712-05-6Coenzyme A, S-(5-hydrogen 2-pentenedioate)RefChem:143670SCHEMBL21408792DTXSID208639325-[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]ethylsulfanyl]-5-oxopent-3-enoic acidNS001257771-[5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14,19-pentaoxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphatricos-20-en-23-oic acidGlutaconyl-CoA4-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoylamino]ethylsulfanylcarbonyl]but-3-enoic acid
데이터베이스 식별자
- CAS
6712-05-6- PubChem CID
- 741
- DTXSID
DTXSID20863932
물성
구조 계산 물성
- XLogP
- -5.7
- 극성 표면적
- 426 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,570
관련 반응
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