2-methylacetoacetyl-CoA

chemical compound

DBpedia resource is: http://dbpedia.org/resource/2-Methylacetoacetyl-CoA

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

C₂₆H₄₂N₇O₁₈P₃S

2-methylacetoacetyl-CoA is …
instance of (P31):
group of stereoisomersQ59199015

sublass of (P279):
primary metaboliteQ3333419
fatty acyl-CoAQ33616143

External links are
P233canonical SMILESCC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
P231CAS Registry Number6712-01-2
P683ChEBI ID15476
P661ChemSpider ID17216071
P8494DSSTOX compound identifierDTXCID201413347
P3117DSSTox substance IDDTXSID70986160
P646Freebase ID/m/047d_dw
P234InChIInChI=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
P235InChIKeyNHNODHRSCRALBF-NQNBQJKNSA-N
P2017isomeric SMILESCC(C(=O)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
P665KEGG IDC03344
P2063LIPID MAPS IDLMFA07050189
P662PubChem CID193425
P2877SureChEMBL IDSCHEMBL1331943
P11089UniChem compound ID1098348

P703found in taxonHomo sapiensQ15978631
P2067mass865.151988