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CHEBI:199098 - Aspergillicin C

ChEBI IDCHEBI:199098
ChEBI NameAspergillicin C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H54N6O8
Net Charge0
Average Mass710.873
Monoisotopic Mass710.40031
SMILESCC[C@H](C)[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H54N6O8/c1-8-22(4)30-36(49)43-19-13-17-27(43)35(48)42-18-12-16-26(42)34(47)41(7)28(20-25-14-10-9-11-15-25)32(45)39-29(21(2)3)37(50)51-23(5)31(33(46)40-30)38-24(6)44/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,44)(H,39,45)(H,40,46)/t22-,23+,26-,27-,28-,29-,30+,31-/m0/s1
InChIKeyHYRQCHAOLBRARM-JOVZOZRWSA-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 C (CHEBI:199098) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
Manual XrefsDatabases
29213284ChemSpider