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CHEBI:747132 - Monomethyl auristatin E (vedotin)

Default Structure
ChEBI IDCHEBI:747132
ChEBI NameMonomethyl auristatin E (vedotin)
Stars
DefinitionA synthetic antineoplastic agent; vedotin refers to MMAE plus its linking structure to the antibody and as an antibody–drug conjugate, it targets various proteins or glycoproteins involved in tumors.
Last Modified20 April 2026
SubmitterAnneNiknejad
DownloadsMolfile
FormulaC39H67N5O7
Net Charge0
Average Mass717.993
Monoisotopic Mass717.50405
SMILES[H][C@@]1([C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c2ccccc2)CCCN1C(=O)C[C@@H](OC)C([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C
InChIInChI=1S/C39H67N5O7/c1-13-25(6)34(43(10)39(49)33(24(4)5)42-38(48)32(40-9)23(2)3)30(50-11)22-31(45)44-21-17-20-29(44)36(51-12)26(7)37(47)41-27(8)35(46)28-18-15-14-16-19-28/h14-16,18-19,23-27,29-30,32-36,40,46H,13,17,20-22H2,1-12H3,(H,41,47)(H,42,48)/t25-,26+,27+,29-,30+,32-,33-,34?,35+,36+/m0/s1
InChIKeyDASWEROEPLKSEI-AWNAIHLBSA-N
Wikipedia
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
Monomethyl auristatin E (vedotin) (CHEBI:747132) has role antineoplastic agent (CHEBI:35610)
Monomethyl auristatin E (vedotin) (CHEBI:747132) is a secondary carboxamide (CHEBI:140325)
Monomethyl auristatin E (vedotin) (CHEBI:747132) is a tertiary carboxamide (CHEBI:140326)
Synonyms  Source
MMAECAS
Monomethylauristatin ECAS
Manual XrefsDatabases
D09691KEGG DRUG
DBMET02167DrugBank Metabolite
Monomethyl_auristatin_EWikipedia
Registry NumbersSources
CAS:474645-27-7CAS