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CHEBI:199519 - Shearinine D

ChEBI IDCHEBI:199519
ChEBI NameShearinine D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO6
Net Charge0
Average Mass599.768
Monoisotopic Mass599.32469
SMILESCC1(C)C=C2c3cc4nc5c(c4cc3[C@@H](O)[C@@H]2C(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/C37H45NO6/c1-31(2)17-23-19-15-24-20(14-21(19)28(40)27(23)32(3,4)43-31)22-13-18-9-10-36(41)26-16-25(39)30-33(5,6)44-37(26,42-30)12-11-34(36,7)35(18,8)29(22)38-24/h14-18,27-28,30,38,40-41H,9-13H2,1-8H3/t18-,27+,28+,30-,34+,35+,36+,37-/m0/s1
InChIKeyDFVYLDHDFLHIAA-UWMNKGBPSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.tet.2006.10.050)
ChEBI Ontology
Outgoing Relation(s)
Shearinine D (CHEBI:199519) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine D (CHEBI:199519) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,5S,16R,17S,23S,26S,30R)-17,26-dihydroxy-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),8,10(18),11,19,27-hexaen-29-one
Manual XrefsDatabases
17262455ChemSpider