EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:751645 - octreotide pamoate
| Formula | C49H66N10O10S2.C23H16O6 |
| Net Charge | 0 |
| Average Mass | 1407.636 |
| Monoisotopic Mass | 1406.53517 |
| SMILES | O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.[H][C@@]1([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2cnc3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O |
| InChI | InChI=1S/C49H66N10O10S2.C23H16O6/c1-28(61)39(25-60)56-48(68)41-27-71-70-26-40(57-43(63)34(51)21-30-13-5-3-6-14-30)47(67)54-37(22-31-15-7-4-8-16-31)45(65)55-38(23-32-24-52-35-18-10-9-17-33(32)35)46(66)53-36(19-11-12-20-50)44(64)59-42(29(2)62)49(69)58-41;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h3-10,13-18,24,28-29,34,36-42,52,60-62H,11-12,19-23,25-27,50-51H2,1-2H3,(H,53,66)(H,54,67)(H,55,65)(H,56,68)(H,57,63)(H,58,69)(H,59,64);1-10,24-25H,11H2,(H,26,27)(H,28,29)/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+;/m1./s1 |
| InChIKey | KFWJVABDRRDUHY-XJQYZYIXSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Application: | antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| octreotide pamoate (CHEBI:751645) has role antineoplastic agent (CHEBI:35610) |
| octreotide pamoate (CHEBI:751645) is a polypeptide (CHEBI:15841) |
| Synonyms | Source |
|---|---|
| Octreotide embonate | ChEMBL |
| Octreotide pamoate | ChEMBL |
| SMS 201-995 PA | ChEMBL |
| SMS-201-995 PA | ChEMBL |
| SMS PA | ChEMBL |
| SMS-PA | ChEMBL |