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CHEBI:225009 - Shearinine I

ChEBI IDCHEBI:225009
ChEBI NameShearinine I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H45NO7
Net Charge0
Average Mass615.767
Monoisotopic Mass615.31960
SMILESCC1(C)C=C2c3cc4c(cc3C[C@@H]2C(C)(C)O1)C(=O)C[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]5O[C@@]3(CC[C@]2(C)[C@@]1(C)C(=O)N4)OC5(C)C
InChIInChI=1S/C37H45NO7/c1-31(2)18-23-21-16-25-22(13-19(21)14-24(23)32(3,4)44-31)26(39)15-20-9-10-36(42)28-17-27(40)29-33(5,6)45-37(28,43-29)12-11-34(36,7)35(20,8)30(41)38-25/h13,16-18,20,24,29,42H,9-12,14-15H2,1-8H3,(H,38,41)/t20-,24-,29-,34+,35+,36+,37-/m0/s1
InChIKeyLDIZTUQCKHFFKS-SPWMZVSTSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - DOI (10.1016/j.tet.2006.10.050)
ChEBI Ontology
Outgoing Relation(s)
Shearinine I (CHEBI:225009) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine I (CHEBI:225009) is a organooxygen compound (CHEBI:36963)
IUPAC Name 
(1S,4R,5S,16S,23S,26S,30R)-26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azaoctacyclo[28.2.1.01,27.04,26.05,23.08,20.010,18.011,16]tritriaconta-8(20),9,11,18,27-pentaene-6,21,29-trione
Manual XrefsDatabases
17262458ChemSpider