CHEBI:205504 - Lolitrem E

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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 E
ChEBI ID CHEBI:205504
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C42H57NO7
Net Charge 0
Average Mass 687.918
Monoisotopic Mass 687.41350
InChI InChI=1S/C42H57NO7/c1-21(2)15-18-47-38(7,8)34-32(45)35-42(49-35)28(48-34)14-16-39(9)40(10)22(13-17-41(39,42)46)19-25-29-24-20-26-30(37(5,6)50-36(26,3)4)31(44)23(24)11-12-27(29)43-33(25)40/h11-12,15,22,26,28,30,32,34-35,43,45-46H,13-14,16-20H2,1-10H3/t22-,26+,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChIKey XERCMAQJPCQQAO-OKQVYEMSSA-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](O)[C@H](O7)C(OCC=C(C)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C
Metabolite of Species Details
Epichloe festucae var. lolii (NCBI:txid73839) See: DOI
ChEBI Ontology
Outgoing Lolitrem E (CHEBI:205504) is a organic heterotricyclic compound (CHEBI:26979)
Lolitrem E (CHEBI:205504) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2S,3R,6S,8S,9R,10R,12S,13S,16S,22R,26R)-9,13-dihydroxy-2,3,23,23,25,25-hexamethyl-8-[2-(3-methylbut-2-enoxy)propan-2-yl]-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
Manual Xrefs Databases
30790758 ChemSpider
C20550 KEGG COMPOUND
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