EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:747900 - edotreotide
| Formula | C65H92N14O18S2 |
| Net Charge | 0 |
| Average Mass | 1421.665 |
| Monoisotopic Mass | 1420.61554 |
| SMILES | CC(O)C1NC(=O)C(CCCCN)NC(=O)C(Cc2cnc3ccccc23)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSCC(C(=O)N[C@H](CO)[C@@H](C)O)NC1=O |
| InChI | InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40?,47?,48?,49?,50?,51-,52?,53?,58?/m1/s1 |
| InChIKey | RZHKDBRREKOZEW-GWHZJBTMSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| edotreotide (CHEBI:747900) has functional parent DOTA (CHEBI:61028) |
| edotreotide (CHEBI:747900) is a azamacrocycle (CHEBI:52898) |