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CHEBI:189887 - Spirolide A

ChEBI IDCHEBI:189887
ChEBI NameSpirolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H61NO7
Net Charge0
Average Mass691.950
Monoisotopic Mass691.44480
SMILESC=C1CCCC2=NCC(C)CCC23CCC(C2C=C(C)C(=O)O2)=C(C)C3/C=C(/C)C(O)CC2OC3(CCC4(OC(CCC4(C)O)C1)O3)CC2C
InChIInChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20-
InChIKeyNLUTVFJROHNTFD-OOAXWGSJSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
ChEBI Ontology
Outgoing Relation(s)
Spirolide A (CHEBI:189887) is a azepine (CHEBI:48105)
IUPAC Name 
2-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-4-methyl-2H-uran-5-one
Manual XrefsDatabases
HMDB0039434HMDB
10210000ChemSpider