EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:209903 - Pseudoxylallemycin E

ChEBI IDCHEBI:209903
ChEBI NamePseudoxylallemycin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H50N4O5
Net Charge0
Average Mass618.819
Monoisotopic Mass618.37812
SMILESCC=CCOc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)N(C)C2=O)cc1
InChIInChI=1S/C36H50N4O5/c1-8-9-19-45-28-17-15-27(16-18-28)23-30-36(44)40(7)31(20-24(2)3)33(41)37-29(22-26-13-11-10-12-14-26)35(43)39(6)32(21-25(4)5)34(42)38-30/h8-18,24-25,29-32H,19-23H2,1-7H3,(H,37,41)(H,38,42)/t29-,30-,31-,32-/m0/s1
InChIKeyVFNUCDWHDIOKAB-YDPTYEFTSA-N
ChEBI Ontology
Outgoing Relation(s)
Pseudoxylallemycin E (CHEBI:209903) has functional parent α-amino acid (CHEBI:33704)
Pseudoxylallemycin E (CHEBI:209903) is a organonitrogen compound (CHEBI:35352)
Pseudoxylallemycin E (CHEBI:209903) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(3S,6S,9S,12S)-3-benzyl-9-[(4-but-2-enoxyphenyl)methyl]-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone