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CHEBI:225963 - Shearinine B

ChEBI IDCHEBI:225963
ChEBI NameShearinine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H47NO5
Net Charge0
Average Mass585.785
Monoisotopic Mass585.34542
SMILESCC1(C)C=C2c3cc4nc5c(c4cc3CC2C(C)(C)O1)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H](C(C)(C)O)O[C@H]3CC[C@]2(C)[C@@]51C
InChIInChI=1S/C37H47NO5/c1-32(2)18-24-21-16-27-22(13-19(21)14-25(24)34(5,6)43-32)23-15-20-9-12-37(41)26-17-28(39)31(33(3,4)40)42-29(26)10-11-35(37,7)36(20,8)30(23)38-27/h13,16-18,20,25,29,31,38,40-41H,9-12,14-15H2,1-8H3/t20-,25?,29-,31-,35+,36+,37+/m0/s1
InChIKeyJNCCSFRDVVNJKT-DPCVKTSXSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/0040-4020(95)00138-X)
ChEBI Ontology
Outgoing Relation(s)
Shearinine B (CHEBI:225963) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine B (CHEBI:225963) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,6S,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-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),19,26,28-hexaen-9-one
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8546550ChemSpider