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CHEBI:201609 - Shearinine J

ChEBI IDCHEBI:201609
ChEBI NameShearinine J
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47NO6
Net Charge0
Average Mass601.784
Monoisotopic Mass601.34034
SMILESCC(C)=CCc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H]1CC[C@@]3(O)C4=CC(=O)[C@@H]5O[C@@]4(CC[C@]3(C)[C@@]1(C)C(=O)N2)OC5(C)C
InChIInChI=1S/C37H47NO6/c1-21(2)9-11-23-17-26-27(18-24(23)12-10-22(3)4)38-32(41)35(8)25(19-28(26)39)13-14-36(42)30-20-29(40)31-33(5,6)44-37(30,43-31)16-15-34(35,36)7/h9-10,17-18,20,25,31,42H,11-16,19H2,1-8H3,(H,38,41)/t25-,31-,34+,35+,36+,37-/m0/s1
InChIKeyNYXKDYYTRGPSCQ-XVTDRAMMSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.tet.2006.10.050)
ChEBI Ontology
Outgoing Relation(s)
Shearinine J (CHEBI:201609) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine J (CHEBI:201609) 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-azahexacyclo[21.2.1.01,20.04,19.05,16.08,13]hexacosa-8(13),9,11,20-tetraene-6,14,22-trione
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17262462ChemSpider