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CHEBI:217423 - Dimericchalasine A

Default Structure
ChEBI IDCHEBI:217423
ChEBI NameDimericchalasine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H68N2O8
Net Charge0
Average Mass801.078
Monoisotopic Mass800.49757
SMILESCC1=C[C@@H]2/C=C(\C)CCC[C@@H](O)C(=O)[C@@H]([C@@H]3CC(=O)[C@H](O)CC/C(C)=C/[C@H]4C=C(C)[C@@H](C)[C@H]5[C@H](CC(C)C)NC(=O)[C@]54C3=O)C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
InChIInChI=1S/C48H68N2O8/c1-23(2)16-34-40-29(9)27(7)20-31-19-26(6)14-15-36(51)38(53)22-33(43(55)47(31,40)45(57)49-34)39-42(54)37(52)13-11-12-25(5)18-32-21-28(8)30(10)41-35(17-24(3)4)50-46(58)48(32,41)44(39)56/h18-21,23-24,29-37,39-41,51-52H,11-17,22H2,1-10H3,(H,49,57)(H,50,58)/b25-18+,26-19+/t29-,30-,31+,32+,33+,34+,35+,36-,37-,39-,40+,41+,47+,48+/m1/s1
InChIKeyQCENYWHZQNOMAD-GRDAMTBTSA-N
Species of MetaboliteComponentSourceComments
Aspergillus micronesiensis (ncbitaxon:1507543) - PubMed (32129633)
ChEBI Ontology
Outgoing Relation(s)
Dimericchalasine A (CHEBI:217423) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(1S,3S,5R,9E,11S,14S,15R,16S)-5-hydroxy-3-[(1S,3S,6R,9E,11S,14S,15R,16S)-6-hydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-2,5,18-trioxo-17-azatricyclo[9.7.0.01,15]octadeca-9,12-dien-3-yl]-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,4,18-trione