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CHEBI:198824 - Aspergillicin E

ChEBI IDCHEBI:198824
ChEBI NameAspergillicin E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H58N6O9
Net Charge0
Average Mass754.926
Monoisotopic Mass754.42653
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC1=O
InChIInChI=1S/C39H58N6O9/c1-9-22(3)31-38(51)45-20-12-14-29(45)37(50)44-19-11-13-28(44)36(49)43(7)30(21-26-15-17-27(53-8)18-16-26)34(47)42-32(23(4)10-2)39(52)54-24(5)33(35(48)41-31)40-25(6)46/h15-18,22-24,28-33H,9-14,19-21H2,1-8H3,(H,40,46)(H,41,48)(H,42,47)/t22-,23+,24+,28-,29-,30-,31+,32-,33-/m0/s1
InChIKeyWQAAJWSIZAAGHM-VPPZWIFGSA-N
Species of MetaboliteComponentSourceComments
Aspergillus carneus (ncbitaxon:41282) - PubMed (12945765)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Aspergillicin E (CHEBI:198824) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-16-[(2R)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
Manual XrefsDatabases
29213286ChemSpider