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CHEBI:758536 - 12adt-asp

Default Structure
ChEBI IDCHEBI:758536
ChEBI Name12adt-asp
Stars
Last Modified30 June 2026
SubmitterChEMBL
DownloadsMolfile
FormulaC46H72N2O15
Net Charge0
Average Mass893.081
Monoisotopic Mass892.49327
SMILES[H][C@@]12OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)CCCCCCCCCCCNC(=O)C[C@H](N)C(=O)O)C[C@](C)(OC(C)=O)[C@]1([H])C2=C(C)[C@H](OC(=O)/C(C)=C\C)[C@H]1OC(=O)CCCCCCC
InChIInChI=1S/C46H72N2O15/c1-8-10-11-17-20-24-35(52)60-39-37-36(29(4)38(39)61-42(55)28(3)9-2)40-46(58,45(7,57)43(56)62-40)32(27-44(37,6)63-30(5)49)59-34(51)23-21-18-15-13-12-14-16-19-22-25-48-33(50)26-31(47)41(53)54/h9,31-32,37-40,57-58H,8,10-27,47H2,1-7H3,(H,48,50)(H,53,54)/b28-9-/t31-,32-,37+,38-,39-,40-,44-,45+,46+/m0/s1
InChIKeyJFUXBZKLZFCZME-WFETZLHTSA-N
ChEBI Ontology
Outgoing Relation(s)
12adt-asp (CHEBI:758536) has functional parent pentacarboxylic acid (CHEBI:35743)
12adt-asp (CHEBI:758536) is a organooxygen compound (CHEBI:36963)
Synonyms  Source
12adt-aspChEMBL
Aspartyl-12adtChEMBL