2-Methylacetoacetyl-CoA

2-Methylacetoacetyl-CoA
Names
	IUPAC name 3′-O-Phosphonoadenosine 5′-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2Ξ)-2-methyl-3-oxobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl dihydrogen diphosphate]
	Systematic IUPAC name O1-{[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methyl} O3-[(3R)-3-hydroxy-2,2-dimethyl-4-({3-[(2-{[(2Ξ)-2-methyl-3-oxobutanoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-4-oxobutyl] dihydrogen diphosphate
Identifiers
CAS Number	6712-01-2 ;
3D model (JSmol)	Interactive image;
ChemSpider	17216071 ;
MeSH	2-methylacetoacetyl-coenzyme+A
PubChem CID	53;
CompTox Dashboard (EPA)	DTXSID70986160 ;
	InChI InChI=1S/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20-,24-/m1/s1 Key: NHNODHRSCRALBF-JGCWONBBSA-N ; InChI=1/C26H42N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-13,15,18-20,24,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t13?,15-,18-,19-,20-,24-/m1/s1 Key: NHNODHRSCRALBF-JGCWONBBBK;
	SMILES CC(=O)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@@H](n2cnc1c(N)ncnc12)[C@H](O)[C@@H]3OP(O)(O)=O;
Properties
Chemical formula	C26H42N7O18P3S
Molar mass	865.63 g/mol
	Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa). verify (what is ?) Infobox references

2-Methylacetoacetyl-CoA is an intermediate in the metabolism of isoleucine.

See also