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CHEBI:212072 - Shearinine K

ChEBI IDCHEBI:212072
ChEBI NameShearinine K
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47NO4
Net Charge0
Average Mass569.786
Monoisotopic Mass569.35051
SMILESCC(C)=CCc1cc2nc3c(c2cc1CC=C(C)C)C[C@@H]1CC[C@@]2(O)C4=CC(=O)[C@@H]5O[C@@]4(CC[C@]2(C)[C@@]31C)OC5(C)C
InChIInChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3/t25-,32-,34+,35+,36+,37-/m0/s1
InChIKeySEXKBUMMQJIMIE-TYFNKVGFSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1016/j.tet.2006.10.050)
ChEBI Ontology
Outgoing Relation(s)
Shearinine K (CHEBI:212072) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine K (CHEBI:212072) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
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17262459ChemSpider