3-hydroxy-2-methylbutyryl-CoA
기본 정보
- CAS
6701-38-8- 표준 SMILES
CC(O)C(C)C(=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
PEKYNTFSOBAABV-OXFTYAHUSA-N- 분자식
- C26H44N7O18P3S
- 평균 분자량
- 867.7 g/mol
- 단동위원소 질량
- 867.16763975
이름 및 식별자
- 우선 이름
- 3-hydroxy-2-methylbutyryl-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-hydroxy-2-methylbutanethioate
- 영어명
- Coenzyme A, S-(3-hydroxy-2-methylbutanoate)
- 분자식
- C26H44N7O18P3S
- 분자량
- 867.65
이름 및 동의어
6701-38-83-hydroxy-2-methylbutyryl-CoACoenzyme A, S-(3-hydroxy-2-methylbutanoate)SCHEMBL639538orb3022194SCHEMBL29531040DTXSID101261676TXB-00751S-(2-(3-((2R)-4-(((((((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)-2-hydroxy-3,3-dimethylbutanamido)propanamido)ethyl) 3-hydroxy-2-methylbutanethioateS-{(9R)-1-[(2R,3S,4R,5R)-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} 3-hydroxy-2-methylbutanethioate
데이터베이스 식별자
- CAS
6701-38-8- PubChem CID
- 56851693
- DTXSID
DTXSID101261676
물성
구조 계산 물성
- XLogP
- -5.4
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 22
- 무거운 원자 수
- 55
- 형식 전하
- 0
- 복잡도
- 1,480
물리화학적 성질
- 밀도
- 1.84 · 1.84±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
화학 및 산업
응용 분야
용도3-Hydroxy-2-methylbutyryl-CoA is an intermediate in the metabolization of Isoleucine to 2-Methylbutyryl-CoA.
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…