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CHEBI:210254 - (-)-asperginulin A

ChEBI IDCHEBI:210254
ChEBI Name(-)-asperginulin A
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SubmitterMetaboLights
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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+/m1/s1
InChIKeyQQFNACLTCVRIER-HGHCUTENSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31762277)
ChEBI Ontology
Outgoing Relation(s)
(-)-asperginulin A (CHEBI:210254) has functional parent α-amino acid (CHEBI:33704)
(-)-asperginulin A (CHEBI:210254) is a organonitrogen compound (CHEBI:35352)
(-)-asperginulin A (CHEBI:210254) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1R,2R,10R,11R,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