Coenzyme a

Description

Coenzyme a · CAS 85-61-0 · C21H36N7O16P3S. UNII SAA04E81UX.

Identification

CAS Registry Number	85-61-0
PubChem CID	87642
Molecular formula	C21H36N7O16P3S
IUPAC name	[[(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
UNII (FDA)	SAA04E81UX

Computed Descriptors

Molecular Weight	767.5
XLogP3	-5.8
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	18
Exact Mass	767.11521025
Monoisotopic Mass	767.11521025
Topological Polar Surface Area	348
Heavy Atom Count	48
Formal Charge	0

Physical description & handling notes

• White solid; [Merck Index] White powder; [Avanti Polar Lipids MSDS]
• Solid
• 255.5 Ų [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
• 246.2 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
• 244.4 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
• 241.4 Ų [M+H]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

Regulatory Status

Regulatory & Food Contact	CIR / INCI: Solvent; Emollient
GHS notification summary	6.2% (2 / 32)

GHS Hazard Classification

GHS notification summary	6.2% (2 / 32)
Reported hazard statements	H315 (93.8%), H319 (93.8%), H335 (93.8%)

Documented Uses

• Essential cofactor in acetyl transfer reactions found in mammalian cells and many microorganisms; [Merck Index]
• Cosmetics -> Solvent; Emollient
• 2-aminoadipic 2-oxoadipic aciduria
• 2-Hydroxyglutric Aciduria (D And L Form)
• 2-ketoglutarate dehydrogenase complex deficiency
• 2-Methyl-3-Hydroxybutryl CoA Dehydrogenase Deficiency

Synonyms

coenzyme A; CoASH; 85-61-0; CoA-SH; Zeel; HSCoA; COENZYME_A; SAA04E81UX; DTXSID9048302; 3'-phosphoadenosine-(5')diphospho(4')pantatheine; CHEBI:15346; NSC20274; RefChem:127396; DTXCID7028277; 201-619-0; Aluzime

Frequently Asked Questions

What are the CAS number and molecular formula of Coenzyme a?

CAS 85-61-0; molecular formula C21H36N7O16P3S; molecular weight — g/mol.

What other names is Coenzyme a known by?

coenzyme A, CoASH, 85-61-0, CoA-SH, Zeel, HSCoA.

What is the regulatory status of Coenzyme a?

Documented regulatory listings: CIR / INCI: Solvent; Emollient.

Is Coenzyme a classified as hazardous?

6.2% of GHS notifications report no hazard classification (2 of 32).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.