CHEBI:203758 - Lolitrem A

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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 Lolitrem A
ChEBI ID CHEBI:203758
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H55NO8
Net Charge 0
Average Mass 701.901
Monoisotopic Mass 701.39277
InChI InChI=1S/C42H55NO8/c1-35(2)23-18-21-20(28(44)27(23)36(3,4)51-35)11-12-24-26(21)22-17-19-13-16-41(45)39(9,40(19,10)30(22)43-24)15-14-25-42(41)32(49-42)29-31(46-25)37(5,6)50-34(47-29)33-38(7,8)48-33/h11-12,19,23,25,27,29,31-34,43,45H,13-18H2,1-10H3/t19-,23+,25-,27-,29+,31-,32+,33?,34-,39+,40+,41-,42-/m0/s1
InChIKey PXJKIAMLVLKXQP-GTHCCFMRSA-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%10OC%10(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@@H]%11[C@@H]1C(OC%11(C)C)(C)C
Metabolite of Species Details
Epichloe festucae var. lolii (NCBI:txid73839) See: DOI
ChEBI Ontology
Outgoing Lolitrem A (CHEBI:203758) is a organic heterotricyclic compound (CHEBI:26979)
Lolitrem A (CHEBI:203758) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-28-(3,3-dimethyloxiran-2-yl)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-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
78440173 ChemSpider
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