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2-methyl-3-oxobutanoyl-CoA

Properties

Image

Occurences in reactions

MNX_ID

MNXM1104585

	#reac
in my sandbox	0
in MNXref (generic)	4
in models (compartimentalized)	6

formula

C₂₆H₃₈N₇O₁₈P₃S

charge

-4

mass

861.12288

reference

chebi:57335

InChIKey

NHNODHRSCRALBF-NQNBQJKNSA-J

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)/p-4/t13?,15-,18-,19-,20+,24-/m1/s1

SMILES

CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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-]

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:57335 chebi:57335	2-methyl-3-oxobutanoyl-CoA 2-methylacetoacetyl-CoA tetraanion 2-methylacetoacetyl-CoA(4-) 2-methylacetoacetyl-coenzyme A(4-) 3'-phosphonatoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl]diphosphate}
bigg.metabolite:2maacoa biggM:2maacoa	2-Methyl-3-acetoacetyl-CoA
sabiork.compound:6566 sabiorkM:6566 kegg.compound:C03344 keggC:C03344	2-Methylacetoacetyl-CoA 2-Methyl-3-acetoacetyl-CoA
seed.compound:cpd02124 seedM:cpd02124	2-Methylacetoacetyl-CoA 2-Methyl-3-acetoacetyl-CoA 2-methyl-3-acetoacetyl-CoA 2-methyl-acetoacetyl-CoA 2-methylacetoacetyl coenzyme A 2-methylacetoacetyl-CoA 2maacoa Coenzyme A, S-(2-methyl-3-oxobutanoate) M_2_Methyl_3_acetoacetyl_CoA
lipidmaps:LMFA07050189 lipidmapsM:LMFA07050189	2-Methylacetoacetyl-CoA 2-methyl-3-acetoacetyl-coenzyme A 2-methylacetoacetyl-coenzyme A 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate} CoA 5:1 O
reactome:R-ALL-70836 reactomeM:R-ALL-70836 CHEBI:15476 chebi:15476	2-methylacetoacetyl-CoA 2-Methyl-3-acetoacetyl-CoA 2-Methylacetoacetyl-CoA 2-methyl-3-acetoacetyl-CoA 2-methyl-3-acetoacetyl-coenzyme A 2-methylacetoacetyl-coenzyme A 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methyl-3-oxobutanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
metacyc.compound:2-METHYL-ACETO-ACETYL-COA metacycM:2-METHYL-ACETO-ACETYL-COA	2-methylacetoacetyl-CoA 2-methyl-3-acetoacetyl-CoA 2-methylacetoacetyl coenzyme A Coenzyme A, S-(2-methyl-3-oxobutanoate)
chebi:11613 chebi:1195 chebi:19687 biggM:M_2maacoa keggC:M_C03344 seedM:M_cpd02124	secondary/obsolete/fantasy identifier