CHEBI:198824 - Aspergillicin E

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Aspergillicin E
ChEBI ID CHEBI:198824
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H58N6O9
Net Charge 0
Average Mass 754.926
Monoisotopic Mass 754.42653
InChI InChI=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
InChIKey WQAAJWSIZAAGHM-VPPZWIFGSA-N
SMILES O=C1O[C@@H]([C@H](NC(=O)C)C(=O)N[C@@H](C(=O)N2[C@@H](CCC2)C(N3[C@H](C(N([C@H](C(N[C@H]1[C@@H](CC)C)=O)CC4=CC=C(OC)C=C4)C)=O)CCC3)=O)[C@H](CC)C)C
Metabolite of Species Details
Aspergillus carneus (NCBI:txid41282) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
29213286 ChemSpider
View more database links