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CHEBI:181944 - Aflatrem

Default Structure
ChEBI IDCHEBI:181944
ChEBI NameAflatrem
Stars
Last Modified8 July 2022
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H39NO4
Net Charge0
Average Mass501.667
Monoisotopic Mass501.28791
SMILES[H][C@@]12CC[C@@]3(O)C4=CC(=O)[C@]5([H])O[C@@]4(CC[C@]3(C)[C@@]1(C)c1nc3cccc(C(C)(C)C=C)c3c1C2)OC5(C)C
InChIInChI=1S/C32H39NO4/c1-8-27(2,3)20-10-9-11-21-24(20)19-16-18-12-13-31(35)23-17-22(34)26-28(4,5)37-32(23,36-26)15-14-29(31,6)30(18,7)25(19)33-21/h8-11,17-18,26,33,35H,1,12-16H2,2-7H3/t18-,26-,29+,30+,31+,32-/m0/s1
InChIKeyYVDJBQQJIDPRKP-SLUQHKSNSA-N
ChEBI Ontology
Outgoing Relation(s)
Aflatrem (CHEBI:181944) is a organic heterotricyclic compound (CHEBI:26979)
Aflatrem (CHEBI:181944) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-12-(2-methylbut-3-en-2-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22-one
UniProt Name  Source
aflatremUniProt
Manual XrefsDatabases
19976660ChemSpider
C20555KEGG COMPOUND
Registry NumbersSources
CAS:70553-75-2ChemIDplus