アデノシン5′-二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-4-オキソ-4-[[3-[(2-メルカプトエチル)アミノ]-3-オキソプロピル]アミノ]ブチル]

Dephospho-coa

HCID 444485CAS 3633-59-8

基本情報

標準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
分子式: C21H35N7O13P2S
平均分子量: 687.6 g/mol
単同位体質量: 687.14887844

概要

3'-dephospho-CoA is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom.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-).

名称と識別子

優先名称: 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
現地名: アデノシン5′-二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-4-オキソ-4-[[3-[(2-メルカプトエチル)アミノ]-3-オキソプロピル]アミノ]ブチル]
英語名: 3'-DEPHOSPHOCOENZYME A
分子式: C21H35N7O13P2S
分子量: 687.55

名称と別名

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

名称をさらに表示

デホスホ補酵素A{[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-3,4-ジヒドロキシオキソラン-2-イル]メトキシ}({ヒドロキシ[3-ヒドロキシ-2,2-ジメチル-3-({2-[(2-スルファニルエチル)カルバモイル]エチル}カルバモイル)プロポキシ]ホスホリル}オキシ)ホスフィン酸アデノシン5′-二りん酸P2-[2,2-ジメチル-3-ヒドロキシ-4-オキソ-4-[[3-[(2-メルカプトエチル)アミノ]-3-オキソプロピル]アミノ]ブチル]{[(2R,3S,4R,5R)-5-(6-アミノ-9H-プリン-9-イル)-3,4-ジヒドロキシオキソラン-2-イル]メトキシ}({ヒドロキシ[(3R)-3-ヒドロキシ-2,2-ジメチル-3-({2-[(2-スルファニルエチル)カルバモイル]エチル}カルバモイル)プロポキシ]ホスホリル}オキシ)ホスフィン酸デホスホCoA3′-デスホスホコエンザイムAアデノシン5′-[二りん酸P2-[(R)-3-ヒドロキシ-2,2-ジメチル-3-[[2-[(2-メルカプトエチル)アミノカルボニル]エチル]アミノカルボニル]プロピル]]アデノシン5′-[二りん酸P2-[(R)-3-ヒドロキシ-2,2-ジメチル-3-[[2-[(2-メルカプトエチル)カルバモイル]エチル]カルバモイル]プロピル]]デホスホ-CoA3'-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-

データベース識別子

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

物性

構造計算による物性

XLogP: -4.7
極性表面積: 301 Å²
水素結合供与体数: 9
水素結合受容体数: 18
回転可能結合数: 16
重原子数: 44
形式電荷: 0
複雑度: 1,100

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Fatty acyl CoAs [FA0705]

Physical DescriptionSolid

Collision Cross Section232.51 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

比重(密度): 1.85 · 1.85±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · -20°C
溶解性: 50 mg/ml · Water: 50 mg/ml
外見: A crystalline solid
酸解離定数(Pka): 1.16 · 1.16±0.50(Predicted)
色: White to off-white
InChIKey: KDTSHFARGAKYJN-UHFFFAOYSA-N
SMILES: CC(C)(COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1O)n2cnc3c(N)ncnc23)C(O)C(=O)NCCC(=O)NCCS

安全と法規制

安全データ

wgk: 3
ストレージクラス: 11 - Combustible Solids

化学と産業

薬理情報

Cellular LocationsCytoplasm

Metabolite PathwaysPantothenate and CoA Biosynthesis

応用分野 · 2 件

説明3''-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.

使用Dephosphocoenzyme 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.

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補足説明

定義ChEBI: 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