아세틸코엔자임트리리튬염삼수화물

acetyl CoA

HCID 444493CAS 72-89-9
부분 구조 검색유사 구조 찾기

기본 정보

표준 SMILES
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
ZSLZBFCDCINBPY-ZSJPKINUSA-N
분자식
C23H38N7O17P3S
평균 분자량
809.6 g/mol
단동위원소 질량
809.12577365

개요

Acetyl-CoA is an acyl-CoA having acetyl as its S-acetyl component. It has a role as a coenzyme, an effector, an acyl donor and a fundamental metabolite. It is functionally related to a coenzyme A and an acetic acid. It is a conjugate acid of an acetyl-CoA(4-).

이름 및 식별자

우선 이름
acetyl 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] ethanethioate
현지명
아세틸코엔자임트리리튬염삼수화물
영어명
ACETYL COENZYME A TRILITHIUM SALT TRIHYDRATE
분자식
C23H38N7O17P3S
분자량
809.57

이름 및 동의어

ACETYL COENZYME Aacetyl-CoAAcetyl CoA72-89-9S-Acetyl coenzyme ACoenzyme A, S-acetateS-acetyl-CoAS-acetyl-coenzyme A76Q83YLO3OCHEBI:15351DTXSID30992686S-[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] ethanethioate
이름 더 보기
아세틸코엔자임트리리튬염삼수화물S-acetylcoenzyme ACoenzyme A S-acetateZSLZBFCDCINBPY-ZSJPKINUSA-NACETYL COENZYME A TRILITHIUM SALT TRIHYDRATEDiphosphoric acid, mono[2-[1-(6-amino-9H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] ester, disodium salt, [R-(R*,R*)]- (9CI)Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(acetylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester[2-[[[[3-[2-(2-acetylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
CoA, Acetyl3'-phosphoadenosine 5'-(3-{(3R)-4-[(3-{[2-(acetylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl} dihydrogen diphosphate)Coenzyme A, Acetyl3'-phosphoadenosine 5'-(3-((3R)-4-((3-((2-(acetylsulfanyl)ethyl)amino)-3-oxopropyl)amino)-3-hydroxy-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) ethanethioateRefChem:388765DTXCID401768019(((2R,3S,4R,5R)-2-(((((((3R)-3-((2-((2-(acetylsulfanyl)ethyl)carbamoyl)ethyl)carbamoyl)-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl)oxy)phosphonic acid

데이터베이스 식별자

CAS
72-89-9
PubChem CID
444493
DTXSID
DTXSID30992686
ChEMBL
CHEMBL1230809
ChEBI
CHEBI:15351
UNII
76Q83YLO3O
EC Number
200-790-9
Nikkaji
J1.124.268E

물성

구조 계산 물성

XLogP
-5.6
극성 표면적
389 Ų
수소 결합 공여자 수
9
수소 결합 수용자 수
22
회전 가능 결합 수
20
무거운 원자 수
51

실험 및 물리화학적 성질

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
Collision Cross Section · 2건

244.7 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

249.8 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]

물리화학적 성질

밀도
1.9 · 1.90±0.1 g/cm3(Predicted)
저장 조건
0 °C · 0°C
산도 계수 (pKa)
1.16 · 1.16±0.50(Predicted)

화학 및 산업

약리 정보

Tissue LocationsAdipose Tissue
Cellular LocationsCytoplasm
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria

상·하류 제품 정보

공급사22 곳

湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
湖北魏氏化学试剂股份有限公司027-59102966 18717199209 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]

추가 설명

정의ChEBI: An acyl-CoA having acetyl as its S-acetyl component.

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