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CHEBI:206265 - Shearinine A

ChEBI IDCHEBI:206265
ChEBI NameShearinine A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO5
Net Charge0
Average Mass583.769
Monoisotopic Mass583.32977
SMILESCC1(C)C=C2c3cc4nc5c(c4cc3CC2C(C)(C)O1)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4O[C@@]3(CC[C@]2(C)[C@@]51C)OC4(C)C
InChIInChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-18,20,25,30,38,40H,9-12,14-15H2,1-8H3/t20-,25?,30-,34+,35+,36+,37-/m0/s1
InChIKeyYAGQIZPAJNEIKG-QIUCGPRRSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/0040-4020(95)00138-X)
ChEBI Ontology
Outgoing Relation(s)
Shearinine A (CHEBI:206265) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine A (CHEBI:206265) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,5S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azanonacyclo[28.2.1.01,27.04,26.05,23.06,21.08,20.010,18.011,16]tritriaconta-6(21),8(20),9,11,18,27-hexaen-29-one
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8636333ChemSpider