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22:0 Coenzyme A (ammonium salt)

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Category	Acyl CoA - Saturated Fatty Acid
Catalog NO.	BPG-3060
Product Name	22:0 Coenzyme A (ammonium salt)
CAS	799812-95-6
Molecular Formula	C43H87N10O17P3S
Molecular Weight	1141.19

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Description	22:0 Coenzyme A is a coenzyme A derivative of behenic acid.
Synonyms	behenoyl Coenzyme A (ammonium salt); docosanoyl Coenzyme A (ammonium salt)
IUPAC Name	triazanium;[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-docosanoylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] hydrogen phosphate
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])O.[NH4+].[NH4+].[NH4+]
InChI	InChI=1S/C43H78N7O17P3S.3H3N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50;;;/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58);3*1H3/t32-,36?,37+,38+,42-;;;/m1.../s1
InChIKey	DSSMNGMIRQGXTR-CNAHFMJYSA-N
Purity	>99%
Appearance	Powder
Shelf Life	1 Year
Storage	Store at -20°C
Exact Mass	1141.194
Hygroscopic	No
Light Sensitive	No
Percent Composition	C 45.26%, H 7.68%, N 12.27%, O 23.83%, P 8.14%, S 2.81%

References

1. Ben-David O, Pewzner-Jung Y, Brenner O, Laviad EL, Kogot-Levin A, Weissberg I, Biton IE, Pienik R, Wang E, Kelly S, Alroy J, Raas-Rothschild A, Friedman A, Brügger B, Merrill AH Jr, Futerman AH. Encephalopathy caused by ablation of very long acyl chain ceramide synthesis may be largely due to reduced galactosylceramide levels. J Biol Chem. 2011 Aug 26;286(34):30022-33. doi: 10.1074/jbc.M111.261206. Epub 2011 Jun 24. PMID: 21705317; PMCID: PMC3191043. PubMed ID: 21705317.

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