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CHEBI:219936 - Aspergillicin D

ChEBI IDCHEBI:219936
ChEBI NameAspergillicin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H52N6O8
Net Charge0
Average Mass696.846
Monoisotopic Mass696.38466
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)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C36H52N6O8/c1-7-21(4)29-35(48)42-18-12-16-27(42)34(47)41-17-11-15-26(41)32(45)38-25(19-24-13-9-8-10-14-24)31(44)39-28(20(2)3)36(49)50-22(5)30(33(46)40-29)37-23(6)43/h8-10,13-14,20-22,25-30H,7,11-12,15-19H2,1-6H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)/t21-,22+,25-,26-,27-,28-,29+,30-/m0/s1
InChIKeyNRXZQMCJXXMPFH-QKUSIRIFSA-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 D (CHEBI:219936) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
N-[(3S,9R,12S,13R,16S,19S,22S)-19-benzyl-9-[(2S)-butan-2-yl]-13-methyl-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
29213285ChemSpider