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CHEBI:205772 - Shearinine C

ChEBI IDCHEBI:205772
ChEBI NameShearinine C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47NO7
Net Charge0
Average Mass617.783
Monoisotopic Mass617.33525
SMILESCC1(C)C=C2c3cc4c(cc3CC2C(C)(C)O1)C(=O)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)O[C@H]3CC[C@]2(C)[C@@]1(C)C(=O)N4
InChIInChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-18,20,24,29-30,42-43H,9-12,14-15H2,1-8H3,(H,38,41)/t20-,24?,29-,30-,35+,36+,37+/m0/s1
InChIKeyLDBPDEYXOGTRJD-IHEGJHCRSA-N
Species of MetaboliteComponentSourceComments
Penicillium shearii (ncbitaxon:904690) - DOI (10.1016/0040-4020(95)00138-X)
ChEBI Ontology
Outgoing Relation(s)
Shearinine C (CHEBI:205772) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine C (CHEBI:205772) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,19S,22S,26R,28S,31R)-22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7,14,23-pentaene-2,17,25-trione
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8524335ChemSpider