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CHEBI:221194 - Nodulisporic acid C1

ChEBI IDCHEBI:221194
ChEBI NameNodulisporic acid C1
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H57NO6
Net Charge0
Average Mass683.930
Monoisotopic Mass683.41859
SMILESCC(C)=CCc1c2c(cc3c4c(nc13)[C@@]1(C)[C@@H](CC[C@@H]3[C@]1(C)CC[C@]1(O)O[C@H](/C=C(\C)C(=O)O)C[C@@]31C)C4)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]2O
InChIInChI=1S/C43H57NO6/c1-22(2)11-13-26-32-27(30-21-38(4,5)50-39(6,7)33(30)35(32)45)19-28-29-18-24-12-14-31-40(8,42(24,10)36(29)44-34(26)28)15-16-43(48)41(31,9)20-25(49-43)17-23(3)37(46)47/h11,17,19,21,24-25,31,33,35,44-45,48H,12-16,18,20H2,1-10H3,(H,46,47)/b23-17+/t24-,25+,31+,33+,35+,40-,41-,42+,43-/m0/s1
InChIKeyMCGZCRGDIAILMI-RPELRLKOSA-N
Species of MetaboliteComponentSourceComments
Nodulisporiumspecies MF5954 (ncbitaxon:143268) - PubMed (12542359)
ChEBI Ontology
Outgoing Relation(s)
Nodulisporic acid C1 (CHEBI:221194) is a naphthofuran (CHEBI:39270)
IUPAC Name 
(E)-3-[(2S,3S,6S,8S,10S,11R,14S,25R,26S)-6,26-dihydroxy-2,3,10,22,22,24,24-heptamethyl-28-(3-methylbut-2-enyl)-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylprop-2-enoic acid
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9909801ChemSpider