CHEBI:217305 - Shearinine G

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Shearinine G
ChEBI ID CHEBI:217305
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H43NO6
Net Charge 0
Average Mass 597.752
Monoisotopic Mass 597.30904
InChI InChI=1S/C37H43NO6/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/h14-16,18,30,38,41H,9-13,17H2,1-8H3/t18-,30-,34+,35+,36+,37-/m0/s1
InChIKey CFYOQICWDLJMBZ-XODUYELGSA-N
SMILES O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)C(C7=CC6C5C[C@@H]4CC3)=O)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: DOI
ChEBI Ontology
Outgoing Shearinine G (CHEBI:217305) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine G (CHEBI:217305) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,4R,5S,23S,26S,30R)-26-hydroxy-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(16),19,27-hexaene-17,29-dione
Manual Xref Database
17262457 ChemSpider
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