CHEBI:201609 - Shearinine J

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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 J
ChEBI ID CHEBI:201609
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H47NO6
Net Charge 0
Average Mass 601.784
Monoisotopic Mass 601.34034
InChI InChI=1S/C37H47NO6/c1-21(2)9-11-23-17-26-27(18-24(23)12-10-22(3)4)38-32(41)35(8)25(19-28(26)39)13-14-36(42)30-20-29(40)31-33(5,6)44-37(30,43-31)16-15-34(35,36)7/h9-10,17-18,20,25,31,42H,11-16,19H2,1-8H3,(H,38,41)/t25-,31-,34+,35+,36+,37-/m0/s1
InChIKey NYXKDYYTRGPSCQ-XVTDRAMMSA-N
SMILES O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C(CC=C(C)C)C(=C2)CC=C(C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: DOI
ChEBI Ontology
Outgoing Shearinine J (CHEBI:201609) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine J (CHEBI:201609) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-enyl)-25,26-dioxa-7-azahexacyclo[21.2.1.01,20.04,19.05,16.08,13]hexacosa-8(13),9,11,20-tetraene-6,14,22-trione
Manual Xref Database
17262462 ChemSpider
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