Dephospho-coa

HCID 444485CAS 3633-59-8
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Grundinformationen

Standard-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
Summenformel
C21H35N7O13P2S
Durchschnittliche Molmasse
687,6 g/mol
Monoisotopische Masse
687,14887844

Überblick

3'-dephospho-CoA is an adenosine 5'-phosphate that is coenzyme A in which the phosphate group at position 3' has been replaced by a hydrogen atom.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

Namen und Bezeichner

Bevorzugter Name
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
Englischer Name
3'-DEPHOSPHOCOENZYME A
Summenformel
C21H35N7O13P2S
Molmasse
687.55

Namen und Synonyme

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
Weitere Namen anzeigen
3'-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-

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
-4,7
Polarare Oberfläche (TPSA)
301 Ų
H-Brücken-Donoren
9
H-Brücken-Akzeptoren
18
Frei drehbare Bindungen
16
Schwere Atome
44

Experimentelle und physikochemische Eigenschaften

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)]

Physikochemische Eigenschaften

Dichte
1.85 · 1.85±0.1 g/cm3(Predicted)
storage temp.
-20 °C · -20°C
Löslichkeit
50 mg/ml · Water: 50 mg/ml
Aggregatzustand
A crystalline solid
pka
1.16 · 1.16±0.50(Predicted)
Farbe
White to off-white

Sicherheit und Regulatorisches

Sicherheitsdaten

wgk
3
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm
Metabolite PathwaysPantothenate and CoA Biosynthesis
Anwendungen · 2 Einträge

Beschreibung3''-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.

VerwendenDephosphocoenzyme 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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上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
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上海梅凯科技有限公司021-68689288 15300790979 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: 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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