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]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS- InChIKey
RGJOEKWQDUBAIZ-IBOSZNHHSA-N- Summenformel
- C21H36N7O16P3S
- Durchschnittliche Molmasse
- 767,5 g/mol
- Monoisotopische Masse
- 767,11520896
Überblick
Coenzyme A is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as a coenzyme, a mouse metabolite and an Escherichia coli metabolite. It is a secondary carboxamide, a member of 6-aminopurines, a nucleotide derivative and a thiol. It is functionally related to a 3'-phosphate-adenosine-5'-diphosphate. It is a conjugate acid of a coenzyme A(4-).
Namen und Bezeichner
- Bevorzugter Name
- Coenzyme A
- IUPAC
- [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
- Lokaler Name
- Coenzym A
- Englischer Name
- Coenzyme A
- Summenformel
- C21H36N7O16P3S
- Molmasse
- 767.53
Namen und Synonyme
coenzyme ACoASH85-61-0CoA-SHZeelHSCoACOENZYME_ASAA04E81UXDTXSID90483023'-phosphoadenosine-(5')diphospho(4')pantatheineCHEBI:15346[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate
Weitere Namen anzeigen
COACOENZYME A HYDRATECoalipLucinaAluzimeThiol-CoASHUIRUJIECONENZYME A
3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl] dihydrogen diphosphate}NSC20274(((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methoxy-hydroxyphosphoryl) ((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butyl) hydrogen phosphate((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methyl (hydroxy-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-(2-sulfanylethylamino)propyl)amino)butoxy)phosphoryl) hydrogen phosphate[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl [hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]phosphoryl] hydrogen phosphate3'-phosphoadenosine 5'-(3-((3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((2-sulfanylethyl)amino)propyl)amino)butyl) dihydrogen diphosphate)RefChem:127396DTXCID7028277
Datenbank-Bezeichner
- CAS
85-61-0- PubChem CID
- 87642
- DTXSID
DTXSID9048302- ChEMBL
CHEMBL1213327- ChEBI
CHEBI:15346- UNII
- SAA04E81UX
- EC Number
- 201-619-0
- Nikkaji
- J192.630F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -5,8
- Polarare Oberfläche (TPSA)
- 348 Ų
- H-Brücken-Donoren
- 10
- H-Brücken-Akzeptoren
- 21
- Frei drehbare Bindungen
- 18
- Schwere Atome
- 48
- Formalladung
- 0
- Komplexität
- 1.270
Experimentelle und physikochemische Eigenschaften
Chemical ClassesBiological Agents -> Other Biomolecules
DrugsPharmaceuticals -> Listed in ZINC15
CosmeticsEmollient; Solvent
Physical Description
White solid; [Merck Index] White powder; [Avanti Polar Lipids MSDS]
Solid
Collision Cross Section
255.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
241.54 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
Physikochemische Eigenschaften
- Dichte
- 1.96 · 1.96±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- Löslichkeit
- PBS (pH 7.2): 10 mg/ml
- Aggregatzustand
- A crystalline solid
- pka
- 9.6 · 9.6 (thiol); pK 6.4 (secondary phosphate); pK 4.0 (adenine NH3+)
- Farbe
- White to light yellow
- Biologische Quelle
- yeast
- Merck
- 13 · 13,2491
- BRN
- 77809 · 77809
- Kosmetik-Inhaltsstoffe Funktionen
- SKIN CONDITIONING
- InChIKey
- RGJOEKWQDUBAIZ-IBOSZNHHSA-N
- SMILES
- SCCNC(=O)CCNC(=O)[C@@H](C(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](O)[C@@H]1OP(=O)(O)O)(C)C)O
- LogP
- -4.358 · -4.358 (est)
- EPA chemische Informationen
- Coenzyme A (85-61-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 6.2% (2 of 32) of reports.
Warning
H315 (93.8%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 32 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationCoenzyme A: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryRapidly oxidizes in air forming the catalytically inactive disulfide; [Merck Index] May cause irritation; [Avanti Polar Lipids MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (93.8%)
Sicherheitsdaten
- F
- 1-10
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2933299090
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsAdipose Tissue
Cellular LocationsEndoplasmic reticulum
Metabolite Pathways2-aminoadipic 2-oxoadipic aciduria
Verwendung und Herstellung
UsesEssential cofactor in acetyl transfer reactions found in mammalian cells and many microorganisms; [Merck Index]
Use ClassificationCosmetics -> Emollient; Solvent
General Manufacturing InformationCoenzyme A: ACTIVE
Anwendungen
BeschreibungCoenzyme A (CoA) is an essential cofactor functioning as an acyl group carrier and carbonyl-activating group for the citric acid cycle and fatty acid metabolism. About 4% of cellular enzymes utilize CoA as a substrate. It is synthesized from pantothenic acid in a 5-step process that requires ATP. The pantothenate kinase step of the CoA biosynthetic pathway has been identified as a target for the development of antibacterial compounds.
VerwendenA hydrated form of Coenzyme A (CoA) is a useful biochemical research chemical, used in the preparation of high-yielding cell-free protein synthesis platforms.
Vor- und nachgelagerte Produkte
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北京华美互利生物化工010-56205725 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
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Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
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上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
大连美仑生物技术有限公司0411-62910999 13889544652 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
TransMIT GmbH PlantMetaChem+49-172-1024293 · [email protected]
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武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]
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上海寰川实业有限公司021-61478794 · [email protected]
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BOC Sciences16314854226; +8616314854226 · [email protected]
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Ergänzende Hinweise
DefinitionChEBI: Coenzyme A is a thiol comprising a panthothenate unit in phosphoric anhydride linkage with a 3',5'-adenosine diphosphate unit; and an aminoethanethiol unit. It has a role as an Escherichia coli metabolite, a mouse metabolite and a coenzyme. It is functionally related to an ADP. It is a conjugate acid of a coenzyme A(4-).
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