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CHEBI:212622 - Aspergillicin A

ChEBI IDCHEBI:212622
ChEBI NameAspergillicin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC38H56N6O9
Net Charge0
Average Mass740.899
Monoisotopic Mass740.41088
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](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C38H56N6O9/c1-9-22(4)31-37(50)44-19-11-13-28(44)36(49)43-18-10-12-27(43)35(48)42(7)29(20-25-14-16-26(52-8)17-15-25)33(46)40-30(21(2)3)38(51)53-23(5)32(34(47)41-31)39-24(6)45/h14-17,21-23,27-32H,9-13,18-20H2,1-8H3,(H,39,45)(H,40,46)(H,41,47)/t22-,23+,27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyNCCHYDXMXHIKMK-FVOMNUFISA-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 A (CHEBI:212622) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,9R,12S,13R,16S,19S,22S)-9-[(2S)-butan-2-yl]-19-[(4-methoxyphenyl)methyl]-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
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10208772ChemSpider