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CHEBI:189997 - 13-Demethylspirolide C

ChEBI IDCHEBI:189997
ChEBI Name13-Demethylspirolide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC42H61NO7
Net Charge0
Average Mass691.950
Monoisotopic Mass691.44480
SMILESC=C1CCCC2=NCC(C)C(C)CC23CCC(C2C=C(C)C(=O)O2)=C(C)C3/C=C(/C)C(O)CC2CCC3(CCC4(OC(CCC4(C)O)C1)O3)O2
InChIInChI=1S/C42H61NO7/c1-25-9-8-10-37-40(23-28(4)29(5)24-43-37)15-13-33(36-21-27(3)38(45)47-36)30(6)34(40)20-26(2)35(44)22-32-12-16-41(48-32)17-18-42(50-41)39(7,46)14-11-31(19-25)49-42/h20-21,28-29,31-32,34-36,44,46H,1,8-19,22-24H2,2-7H3/b26-20-
InChIKeyTWYUDVVIPSUDIG-QOMWVZHYSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
ChEBI Ontology
Outgoing Relation(s)
13-Demethylspirolide C (CHEBI:189997) is a azepine (CHEBI:48105)
IUPAC Name 
2-[(10E)-9,32-dihydroxy-10,13,19,20,32-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
10210002ChemSpider
HMDB0038343HMDB