3'-탈인산화효소A

Dephospho-coa

HCID 444485
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기본 정보

CAS
3633-59-8
표준 SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(=O)NCCC(=O)NCCS
InChIKey
KDTSHFARGAKYJN-IBOSZNHHSA-N
분자식
C21H35N7O13P2S
평균 분자량
687.6 g/mol
단동위원소 질량
687.14887844

개요

3'-dephospho-CoA is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is functionally related to a coenzyme A. It is a conjugate acid of a 3'-dephospho-CoA(2-).

이름 및 식별자

우선 이름
Dephospho-coa
IUPAC
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
현지명
3'-탈인산화효소A
영어명
3'-DEPHOSPHOCOENZYME A
분자식
C21H35N7O13P2S
분자량
687.55

이름 및 동의어

dephospho-CoA3633-59-8dephosphocoenzyme A3'-dephospho-CoADephospho coaDesphospho-CoA3'-desphospho-coenzyme ACHEBI:15468dpCoARefChem:585761(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphinic acid[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphinic acid
이름 더 보기
3'-탈인산화효소A3'-DEPHOSPHOCOENZYME A FREE ACID3'-Dephosphocoenzyme A >=90% (HPLC)Coenzyme A Impurity 26 (3′-O-dephosphono Coenzyme A)
(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)((3R)-3-hydroxy-2,2-dimethyl-3-((2-((2-sulfanylethyl)carbamoyl)ethyl)carbamoyl)propoxy)phosphinic acid2'-(5''-triphosphoribosyl)-3'-dephospho-CoAdephospho coenzyme a3-DEPHOSPHOCOENZYMEA3'-Dephosphocoenzyme A3'-dephospho cOa3'-O-dephosphono-Coenzyme ACoenzyme A, 3'-O-dephosphono-

데이터베이스 식별자

CAS
3633-59-8
PubChem CID
444485
DTXSID
DTXSID101355526
ChEBI
CHEBI:15468
Nikkaji
J1.407.433C

물성

구조 계산 물성

XLogP
-4.7
극성 표면적
301 Ų
수소 결합 공여자 수
9
수소 결합 수용자 수
18
회전 가능 결합 수
16
무거운 원자 수
44

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]
Physical DescriptionSolid
Collision Cross Section232.51 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

밀도
1.85 · 1.85±0.1 g/cm3(Predicted)
저장 조건
-20 °C · -20°C
용해도
50 mg/ml · Water: 50 mg/ml
물리적 상태
결정성 고체
산도 계수 (pKa)
1.16 · 1.16±0.50(Predicted)
색상
White to off-white

안전 및 규제

안전 데이터

wgk
3
스토리지 클래스
11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm
Metabolite PathwaysPantothenate and CoA Biosynthesis
응용 분야 · 2건

개요3''-Dephosphocoenzyme A is an intermediate in the biosynthesis of coenzyme A (CoA; Item Nos. 16147 | 21499 | 21722) from pantothenic acid (vitamin B5; ). It is phosphorylated by CoA synthase in humans to form CoA. 3''-Dephosphocoenzyme A can be used as a transcription initiator in the synthesis of CoA-RNA by in vitro transcription.

용도Dephosphocoenzyme A is the direct precursor of coenzyme A. It is used for the synthesis of coenzyme A by bifunctional CoA Synthase (CoASy, 4′-phosphopantetheine adenylyltransferase/dephospho-CoA kinase) which performs the transfer of the γ-phosphate of ATP to dephosphocoenzyme A.

공급사24 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
怀化市冰峰化工有限公司0745-2866851 17711757908 · [email protected]
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]

추가 설명

정의ChEBI: An adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom. It is an intermediate metabolite in pantothenate and CoA biosynthesis

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