EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:230472 - 17-dehydropreakuammicine hydrate(1+)

ChEBI IDCHEBI:230472
ChEBI Name17-dehydropreakuammicine hydrate(1+)
Stars
DefinitionMajor species at pH 7.3.
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC21H25N2O4
Net Charge+1
Average Mass369.441
Monoisotopic Mass369.18088
SMILES[H][C@@]12C[C@@H]3[NH+](CC[C@]34C(=Nc3ccccc34)[C@]1(C(=O)OC)C(O)O)C/C2=C/C
InChIInChI=1S/C21H24N2O4/c1-3-12-11-23-9-8-20-13-6-4-5-7-15(13)22-17(20)21(18(24)25,19(26)27-2)14(12)10-16(20)23/h3-7,14,16,18,24-25H,8-11H2,1-2H3/p+1/b12-3-/t14-,16-,20+,21-/m0/s1
InChIKeyTZLHPXHOPLCTTE-KSPARTEWSA-O
Roles Classification
Biological Role:
metabolite  Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
ChEBI Ontology
Outgoing Relation(s)
17-dehydropreakuammicine hydrate(1+) (CHEBI:230472) is a monoterpenoid indole alkaloid (CHEBI:65323)
17-dehydropreakuammicine hydrate(1+) (CHEBI:230472) is a organic cation (CHEBI:25697)
17-dehydropreakuammicine hydrate(1+) (CHEBI:230472) is a organic heterotetracyclic compound (CHEBI:38163)
UniProt Name  Source
17-dehydropreakuammicine hydrateUniProt
Manual XrefsDatabases
CPD-21562MetaCyc
Citations