EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:233727 - 3,7,11-trimethyltetradecanedioic acid coa
| Formula | C38H61N7O19P3S |
| Net Charge | -5 |
| Average Mass | 1044.925 |
| Monoisotopic Mass | 1044.29832 |
| SMILES | CC(CCCC(C)CCC(=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-])CCCC(C)CC(=O)[O-] |
| InChI | InChI=1S/C38H66N7O19P3S/c1-23(9-7-11-25(3)18-28(47)48)8-6-10-24(2)12-13-29(49)68-17-16-40-27(46)14-15-41-36(52)33(51)38(4,5)20-61-67(58,59)64-66(56,57)60-19-26-32(63-65(53,54)55)31(50)37(62-26)45-22-44-30-34(39)42-21-43-35(30)45/h21-26,31-33,37,50-51H,6-20H2,1-5H3,(H,40,46)(H,41,52)(H,47,48)(H,56,57)(H,58,59)(H2,39,42,43)(H2,53,54,55)/p-5/t23?,24?,25?,26-,31+,32-,33+,37-/m1/s1 |
| InChIKey | NLSHMLHUJFKELL-QKVKMDPWSA-I |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3,7,11-trimethyltetradecanedioic acid coa (CHEBI:233727) 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-14-oxotetradecanoic acid |
| Citations |
|---|