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CHEBI:208028 - 31-epiLolitrem B

ChEBI IDCHEBI:208028
ChEBI Name31-epiLolitrem B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H55NO7
Net Charge0
Average Mass685.902
Monoisotopic Mass685.39785
SMILESCC(C)=C[C@H]1O[C@H]2[C@H]3O[C@@]34[C@H](CC[C@@]3(C)[C@@]4(O)CC[C@H]4Cc5c(nc6ccc7c(c56)C[C@@H]5[C@H](C7=O)C(C)(C)OC5(C)C)[C@@]43C)O[C@@H]2C(C)(C)O1
InChIInChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30+,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChIKeyHGBZMCXKHKZYBF-MREFSOCSSA-N
Species of MetaboliteComponentSourceComments
Neotyphodium (ncbitaxon:45284) - PubMed (10554283)
ChEBI Ontology
Outgoing Relation(s)
31-epiLolitrem B (CHEBI:208028) is a organic heterotricyclic compound (CHEBI:26979)
31-epiLolitrem B (CHEBI:208028) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,9S,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
Manual XrefsDatabases
78439711ChemSpider