(S)-3-Hydroxyoctanoyl-CoA
기본 정보
- CAS
79171-48-5- 표준 SMILES
CCCCC[C@H](O)CC(=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
ATVGTMKWKDUCMS-OTOYJEMWSA-N- 분자식
- C29H50N7O18P3S
- 평균 분자량
- 909.7 g/mol
- 단동위원소 질량
- 909.21458994
개요
(S)-3-hydroxyoctanoyl-CoA is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyoctanoic acid. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is a (S)-3-hydroxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It is functionally related to an octanoyl-CoA and a (S)-3-hydroxyoctanoic acid. It is a conjugate acid of a (S)-3-hydroxyoctanoyl-CoA(4-).
이름 및 식별자
- 우선 이름
- (S)-3-Hydroxyoctanoyl-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] (3S)-3-hydroxyoctanethioate
- 영어명
- Coenzyme A, S-[(3S)-3-hydroxyoctanoate]
- 분자식
- C29H50N7O18P3S
- 분자량
- 909.73
이름 및 동의어
(S)-3-Hydroxyoctanoyl-CoA(S)-Hydroxyoctanoyl-CoA(S)-3-Hydroxycapryloyl-CoA(S)-3-hydroxyoctanoyl-coenzyme A(S)-3-hydroxycapryloyl-coenzyme A79171-48-53'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxyoctanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}CoA 8:0;O3S-hydroxyoctanoyl-CoAC05266orb3022289CHEBI:28632
이름 더 보기
3-Hydroxyoctanoyl-CoA
DTXSID001278763LMFA07050160TXB-00656Coenzyme A, S-[(3S)-3-hydroxyoctanoate]Q27103800(S)-3-hydroxycapryloyl-coenzyme A;(S)-3-hydroxyoctanoyl-coenzyme AS-[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] (3S)-3-hydroxyoctanethioateS-{(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} (3S)-3-hydroxyoctanethioate
물성
구조 계산 물성
- XLogP
- -4
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 26
- 무거운 원자 수
- 58
- 형식 전하
- 0
- 복잡도
- 1,520
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
물리화학적 성질
- 밀도
- 1.75 · 1.75±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
관련 반응
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