Abstract is: 2-Methylacetoacetyl-CoA is an intermediate in the metabolism of isoleucine.
group of stereoisomers | Q59199015 |
primary metabolite | Q3333419 |
fatty acyl-CoA | Q33616143 |
P233 | canonical SMILES | CC(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 |
P231 | CAS Registry Number | 6712-01-2 |
P683 | ChEBI ID | 15476 |
P661 | ChemSpider ID | 17216071 |
P8494 | DSSTOX compound identifier | DTXCID201413347 |
P3117 | DSSTox substance ID | DTXSID70986160 |
P646 | Freebase ID | /m/047d_dw |
P234 | 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 |
P235 | InChIKey | NHNODHRSCRALBF-NQNBQJKNSA-N |
P2017 | isomeric SMILES | CC(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 |
P665 | KEGG ID | C03344 |
P2063 | LIPID MAPS ID | LMFA07050189 |
P662 | PubChem CID | 193425 |
P2877 | SureChEMBL ID | SCHEMBL1331943 |
P11089 | UniChem compound ID | 1098348 |
P703 | found in taxon | Homo sapiens | Q15978631 |
P2067 | mass | 865.151988 |