CHEBI:224322 - Shearinine N

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 N
ChEBI ID CHEBI:224322
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H49NO6
Net Charge 0
Average Mass 615.811
Monoisotopic Mass 615.35599
InChI InChI=1S/C38H49NO6/c1-32(2)19-25-22-17-27-23(14-20(22)15-26(25)34(5,6)45-32)24-16-21-10-11-37(42)29-18-28(40)31(33(3,4)41)44-38(29,43-9)13-12-35(37,7)36(21,8)30(24)39-27/h14,17-18,21,31,39,41-42H,10-13,15-16,19H2,1-9H3/t21-,31-,35+,36+,37+,38-/m0/s1
InChIKey OONPMWYINBHIDB-FFEKPOHASA-N
SMILES O=C1C=C2[C@](OC)(CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=C7C8=C(C(OC(C8)(C)C)(C)C)CC7=CC6C5C4)C)C)O[C@@H]1C(O)(C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Shearinine N (CHEBI:224322) is a organic heterotricyclic compound (CHEBI:26979)
Shearinine N (CHEBI:224322) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(2S,3R,6S,8R,12S,15S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-6-methoxy-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,22(27),28-hexaen-9-one
Manual Xref Database
128440081 ChemSpider
View more database links