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)CCCO- InChIKey
BAMBWCGEVIAQBF-CITAKDKDSA-N- 분자식
- C25H42N7O18P3S
- 평균 분자량
- 853.6 g/mol
개요
4-hydroxybutyryl-CoA is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. It is functionally related to a 4-hydroxybutyric acid. It is a conjugate acid of a 4-hydroxybutyryl-CoA(4-).
이름 및 식별자
- 우선 이름
- 4-hydroxybutyryl-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] 4-hydroxybutanethioate
이름 및 동의어
4-Hydroxybutyryl-CoA4-hydroxybutanoyl-CoA4-hydroxybutyryl-coenzyme ACHEBI:28522RefChem:99299coenzyme A, 4-hydroxybutyryl-3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-4-((3-((2-((4-hydroxybutanoyl)sulfanyl)ethyl)amino)-3-oxopropyl)amino)-2,2-dimethyl-4-oxobutyl)dihydrogen diphosphate);4-hydroxybutanoyl-coenzyme Agamma-hydroxybutyryl-CoAgamma-hydroxybutanoyl-CoA4-hydroxybutanoyl-coenzyme Agamma-hydroxybutyryl-coenzyme A3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-{[3-({2-[(4-hydroxybutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl]dihydrogen diphosphate}
이름 더 보기
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] 4-hydroxybutanethioateSCHEMBL59555BAMBWCGEVIAQBF-CITAKDKDSA-NQ27103753
데이터베이스 식별자
- PubChem CID
- 11966192
- ChEBI
CHEBI:28522- Nikkaji
- J907.603D
물성
구조 계산 물성
- XLogP
- -6
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 54
- 형식 전하
- 0
- 복잡도
- 1,430
관련 반응
4건
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