3-하이드록시데카노일-조효소A
(S)-3-Hydroxydecanoyl-CoA
기본 정보
- CAS
79171-49-6- 표준 SMILES
CCCCCCC[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
HIVSMYZAMUNFKZ-PNPVFPMQSA-N- 분자식
- C31H54N7O18P3S
- 평균 분자량
- 937.8 g/mol
- 단동위원소 질량
- 937.24589007
개요
(S)-3-hydroxydecanoyl-CoA is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is functionally related to a decanoic acid and a (S)-3-hydroxydecanoic acid. It is a conjugate acid of a (S)-3-hydroxydecanoyl-CoA(4-).
이름 및 식별자
- 우선 이름
- (S)-3-Hydroxydecanoyl-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-hydroxydecanethioate
- 현지명
- 3-하이드록시데카노일-조효소A
- 영어명
- 3-hydroxydecanoyl-coenzyme A
- 분자식
- C31H54N7O18P3S
- 분자량
- 937.79
이름 및 동의어
(S)-3-Hydroxydecanoyl-CoA(S)-Hydroxydecanoyl-CoAbeta-hydroxydecanoyl-CoAbeta-hydroxydecanoyl coenzyme A3-OH C10:0-CoAcoenzyme A S-3-hydroxydecanoateS-(3-hydroxydecanoyl)coenzyme A3-OH 10:0-CoA(S)-3-hydroxydecanoyl-coenzyme AA1JZ13'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-4-({3-[(2-{[(3S)-3-hydroxydecanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}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-hydroxydecanethioate
이름 더 보기
3-하이드록시데카노일-조효소A3-hydroxydecanoyl-coenzyme AS-[(3S)-3-hydroxydecanoate]-CoACoenzyme A, S-[(3S)-3-hydroxydecanoate]
3S-hydroxydecanoyl-CoASCHEMBL2934683CoA 10:0;OSCHEMBL41939125CHEBI:28325LMFA07050403C05264Q27103637
물성
구조 계산 물성
- XLogP
- -2.9
- 극성 표면적
- 409 Ų
- 수소 결합 공여자 수
- 10
- 수소 결합 수용자 수
- 23
- 회전 가능 결합 수
- 28
- 무거운 원자 수
- 60
- 형식 전하
- 0
- 복잡도
- 1,550
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
물리화학적 성질
- 밀도
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
화학 및 산업
추가 설명
정의ChEBI: A 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid.
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