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CHEBI:224322 - Shearinine N

ChEBI IDCHEBI:224322
ChEBI NameShearinine N
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SubmitterMetaboLights
DownloadsMolfile
FormulaC38H49NO6
Net Charge0
Average Mass615.811
Monoisotopic Mass615.35599
SMILESCO[C@]12CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c(nc6cc7c(cc56)CC5=C7CC(C)(C)OC5(C)C)[C@@]43C)C1=CC(=O)[C@@H](C(C)(C)O)O2
InChIInChI=1S/C38H49NO6/c1-32(2)19-25-22-17-27-23(14-20(22)15-26(25)34(5,6)45-32)24-16-21-10-11-37(42)29-18-28(40)31(33(3,4)41)44-38(29,43-9)13-12-35(37,7)36(21,8)30(24)39-27/h14,17-18,21,31,39,41-42H,10-13,15-16,19H2,1-9H3/t21-,31-,35+,36+,37+,38-/m0/s1
InChIKeyOONPMWYINBHIDB-FFEKPOHASA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31117519)
ChEBI Ontology
Outgoing Relation(s)
Shearinine N (CHEBI:224322) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine N (CHEBI:224322) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-6-methoxy-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,22(27),28-hexaen-9-one
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128440081ChemSpider