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CHEBI:189885 - Spirolide E

ChEBI IDCHEBI:189885
ChEBI NameSpirolide E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H67NO8
Net Charge0
Average Mass726.008
Monoisotopic Mass725.48667
SMILESC=C(CCCC(=O)C1(CCC(C)CN)CCC(C2C=C(C)C(=O)O2)=C(C)C1/C=C(\C)C(O)CC)CC1CCC(C)(O)C2(CCC3(CC(C)CO3)O2)O1
InChIInChI=1S/C43H67NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+
InChIKeyRDTLSGRUBWUGCJ-JBASAIQMSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
ChEBI Ontology
Outgoing Relation(s)
Spirolide E (CHEBI:189885) is a terpene lactone (CHEBI:37668)
IUPAC Name 
2-[4-(4-amino-3-methylbutyl)-4-[5-[(12-hydroxy-2,12-dimethyl-4,6,8-trioxadispiro[4.1.57.25]tetradecan-9-yl)methyl]hex-5-enoyl]-3-[(E)-3-hydroxy-2-methylpent-1-enyl]-2-methylcyclohexen-1-yl]-4-methyl-2H-uran-5-one
Manual XrefsDatabases
HMDB0030494HMDB
35013210ChemSpider