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CHEBI:224328 - Shearinine O

ChEBI IDCHEBI:224328
ChEBI NameShearinine O
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SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO5
Net Charge0
Average Mass583.769
Monoisotopic Mass583.32977
SMILESCC1(C)CC2=C(Cc3cc4c5c(nc4cc32)[C@@]2(C)[C@@H](CC[C@@]3(O)C4=CC(=O)[C@@H](C(C)(C)O)OC4=CC[C@@]32C)C5)C(C)(C)O1
InChIInChI=1S/C37H45NO5/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/h10,13,16-17,20,31,38,40-41H,9,11-12,14-15,18H2,1-8H3/t20-,31-,35+,36+,37+/m0/s1
InChIKeyRQPYXDSIXUKREP-LQDUPRBQSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (31117519)
ChEBI Ontology
Outgoing Relation(s)
Shearinine O (CHEBI:224328) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine O (CHEBI:224328) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(2S,3R,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),5,10,18(30),19,22(27),28-heptaen-9-one