CHEBI:212072 - Shearinine K

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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 K
ChEBI ID CHEBI:212072
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H47NO4
Net Charge 0
Average Mass 569.786
Monoisotopic Mass 569.35051
InChI InChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3/t25-,32-,34+,35+,36+,37-/m0/s1
InChIKey SEXKBUMMQJIMIE-TYFNKVGFSA-N
SMILES O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=C(CC=C(C)C)C(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@]27O[C@@H]1C(O7)(C)C)C
Metabolite of Species Details
Penicilliumspecies (NCBI:txid5081) See: DOI
ChEBI Ontology
Outgoing Shearinine K (CHEBI:212072) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine K (CHEBI:212072) 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-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8(13),9,11,20-pentaen-22-one
Manual Xref Database
17262459 ChemSpider
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