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CHEBI:224846 - Aspergillicin B

ChEBI IDCHEBI:224846
ChEBI NameAspergillicin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H54N6O9
Net Charge0
Average Mass726.872
Monoisotopic Mass726.39523
SMILESCCC[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C37H54N6O9/c1-8-11-26-34(47)42-18-10-13-28(42)36(49)43-19-9-12-27(43)35(48)41(6)29(20-24-14-16-25(51-7)17-15-24)32(45)40-30(21(2)3)37(50)52-22(4)31(33(46)39-26)38-23(5)44/h14-17,21-22,26-31H,8-13,18-20H2,1-7H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
InChIKeyWQYQLZJEDBPTDY-KZELWVORSA-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 B (CHEBI:224846) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
Manual XrefsDatabases
29213283ChemSpider