CHEBI:213303 - Shearinine F

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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 F
ChEBI ID CHEBI:213303
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H45NO5
Net Charge 0
Average Mass 583.769
Monoisotopic Mass 583.32977
InChI InChI=1S/C37H45NO5/c1-31(2)18-24-21-16-26-22(13-19(21)14-25(24)32(3,4)42-31)23-15-20-9-10-36(40)28-17-27(39)30-33(5,6)43-37(28,41-30)12-11-34(36,7)35(20,8)29(23)38-26/h13,16-17,20,30,38,40H,9-12,14-15,18H2,1-8H3/t20-,30-,34+,35+,36+,37-/m0/s1
InChIKey QYRAHJVRFPJIQW-JDUCZRBWSA-N
SMILES O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C[C@@H]4CC3)C)(CC[C@@]29O[C@@H]1C(O9)(C)C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: DOI
ChEBI Ontology
Outgoing Shearinine F (CHEBI:213303) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine F (CHEBI:213303) 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(20),9,11(16),18,27-hexaen-29-one
Manual Xref Database
17262460 ChemSpider
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