CHEBI:208028 - 31-epiLolitrem B

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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 31-epiLolitrem B
ChEBI ID CHEBI:208028
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H55NO7
Net Charge 0
Average Mass 685.902
Monoisotopic Mass 685.39785
InChI InChI=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
InChIKey HGBZMCXKHKZYBF-MREFSOCSSA-N
SMILES O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%10[C@H]1C(OC%10(C)C)(C)C
Metabolite of Species Details
Neotyphodium (NCBI:txid45284) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
78439711 ChemSpider
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