EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:755442 - octreotide hydrochloride

Default Structure
ChEBI IDCHEBI:755442
ChEBI Nameoctreotide hydrochloride
Stars
Last Modified29 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaHCl.C49H66N10O10S2.HCl
Net Charge0
Average Mass1092.183
Monoisotopic Mass1090.39384
SMILESCl.Cl.[H][C@]1(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)NC(=O)[C@]([H])([C@@H](C)O)NC(=O)[C@]([H])(CCCCN)NC1=O
InChIInChI=1S/C49H66N10O10S2.2ClH/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;;/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);2*1H/t28-,29-,34-,36+,37+,38-,39-,40+,41+,42+;;/m1../s1
InChIKeyPPJMKGDKFBCNIY-LODIGNQBSA-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 hydrochloride (CHEBI:755442) has role antineoplastic agent (CHEBI:35610)
octreotide hydrochloride (CHEBI:755442) is a polypeptide (CHEBI:15841)
Synonyms  Source
CAM-2029ChEMBL
CAM2029ChEMBL
Octreotide dihydrochlorideChEMBL
Octreotide hydrochlorideChEMBL
Octreotide hydrochloride, (-)-ChEMBL
SMS-995-AAAChEMBL