CHEBI:224333 - Shearinine P

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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 P
ChEBI ID CHEBI:224333
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H47NO7
Net Charge 0
Average Mass 617.783
Monoisotopic Mass 617.33525
InChI InChI=1S/C37H47NO7/c1-32(2)18-23-21-16-26-22(13-19(21)14-24(23)34(5,6)45-32)27(39)15-20-9-12-37(43)25-17-28(40)30(33(3,4)42)44-29(25)10-11-35(37,7)36(20,8)31(41)38-26/h13,16-17,20,29-30,42-43H,9-12,14-15,18H2,1-8H3,(H,38,41)/t20-,29?,30-,35+,36+,37+/m0/s1
InChIKey BNEJPYPRABKVPF-WXANPKMQSA-N
SMILES O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H](C(O)(C)C)OC5CC4)CC3)C)C)C=C6CC7=C(C6=C2)CC(C)(C)OC7(C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Shearinine P (CHEBI:224333) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine P (CHEBI:224333) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,19S,22S,26R,31R)-22-hydroxy-26-(2-hydroxypropan-2-yl)-1,9,9,11,11,31-hexamethyl-10,27-dioxa-3-azaheptacyclo[17.12.0.04,16.06,14.07,12.022,31.023,28]hentriaconta-4(16),5,7(12),14,23-pentaene-2,17,25-trione