EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:233736 - 3-Oxo-4,8,12-trimethyltetradec-2-enedioic acid CoA
| Formula | C38H59N7O20P3S |
| Net Charge | -5 |
| Average Mass | 1058.908 |
| Monoisotopic Mass | 1058.27759 |
| SMILES | CC(CCCC(C)CC(=O)[O-])CCCC(C)C(=O)CC(=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-] |
| InChI | InChI=1S/C38H64N7O20P3S/c1-22(8-6-10-23(2)16-28(48)49)9-7-11-24(3)25(46)17-29(50)69-15-14-40-27(47)12-13-41-36(53)33(52)38(4,5)19-62-68(59,60)65-67(57,58)61-18-26-32(64-66(54,55)56)31(51)37(63-26)45-21-44-30-34(39)42-20-43-35(30)45/h20-24,26,31-33,37,51-52H,6-19H2,1-5H3,(H,40,47)(H,41,53)(H,48,49)(H,57,58)(H,59,60)(H2,39,42,43)(H2,54,55,56)/p-5/t22?,23?,24?,26-,31+,32-,33+,37-/m1/s1 |
| InChIKey | SDMYCLCRBBEPIG-SEOIJQQPSA-I |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-Oxo-4,8,12-trimethyltetradec-2-enedioic acid CoA (CHEBI:233736) is a organic molecular entity (CHEBI:50860) |
| IUPAC Name |
|---|
| 14-[(2-{3-[(2R)-3-[({[({[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-3,7,11-trimethyl-12,14-dioxotetradecanoic acid |
| Citations |
|---|