EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:210248 - (+)-asperginulin A

ChEBI IDCHEBI:210248
ChEBI Name(+)-asperginulin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H42N6O4
Net Charge0
Average Mass694.836
Monoisotopic Mass694.32675
SMILESC=CC(C)(C)c1nc2ccccc2c1C=C1NC(=O)[C@@]23[C@@H](CCN2C1=O)[C@@H]1CCN2C(=O)/C(=C/c4c(C(C)(C)C=C)nc5ccccc45)NC(=O)[C@@]123
InChIInChI=1S/C42H42N6O4/c1-7-39(3,4)33-25(23-13-9-11-15-29(23)43-33)21-31-35(49)47-19-17-27-28-18-20-48-36(50)32(46-38(52)42(28,48)41(27,47)37(51)45-31)22-26-24-14-10-12-16-30(24)44-34(26)40(5,6)8-2/h7-16,21-22,27-28,43-44H,1-2,17-20H2,3-6H3,(H,45,51)(H,46,52)/b31-21-,32-22?/t27-,28-,41+,42+/m0/s1
InChIKeyQQFNACLTCVRIER-OIXDAEOXSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31762277)
ChEBI Ontology
Outgoing Relation(s)
(+)-asperginulin A (CHEBI:210248) has functional parent α-amino acid (CHEBI:33704)
(+)-asperginulin A (CHEBI:210248) is a organonitrogen compound (CHEBI:35352)
(+)-asperginulin A (CHEBI:210248) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,2S,10S,11S,16Z)-5,16-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-4,7,14,17-tetrazapentacyclo[9.7.0.01,14.02,7.02,10]octadecane-3,6,15,18-tetrone