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CHEBI:225232 - Pestalotiphain A

ChEBI IDCHEBI:225232
ChEBI NamePestalotiphain A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H31N5O5
Net Charge0
Average Mass457.531
Monoisotopic Mass457.23252
SMILESCO[C@@H]1/C=C(\C)C[C@H](OC(C)=O)[C@]23OC(O)[C@H]([C@H]1n1cnc4c(N)ncnc41)[C@H]2CC3(C)C
InChIInChI=1S/C23H31N5O5/c1-11-6-14(31-5)18(28-10-27-17-19(24)25-9-26-20(17)28)16-13-8-22(3,4)23(13,33-21(16)30)15(7-11)32-12(2)29/h6,9-10,13-16,18,21,30H,7-8H2,1-5H3,(H2,24,25,26)/b11-6+/t13-,14-,15+,16+,18+,21?,23-/m1/s1
InChIKeyLFYKTIBVCYZTCF-ACWGGCBRSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis hainanensis (ncbitaxon:679339) - PubMed (33064488)
ChEBI Ontology
Outgoing Relation(s)
Pestalotiphain A (CHEBI:225232) is a 6-aminopurines (CHEBI:20706)
IUPAC Name 
[(1S,2S,4E,6R,7R,8S,9R)-7-(6-aminopurin-9-yl)-13-hydroxy-6-methoxy-4,11,11-trimethyl-12-oxatricyclo[6.3.2.01,9]tridec-4-en-2-yl] acetate