CHEBI:224306 - Shearilicine

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 Shearilicine
ChEBI ID CHEBI:224306
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H27NO3
Net Charge 0
Average Mass 413.517
Monoisotopic Mass 413.19909
InChI InChI=1S/C27H27NO3/c1-25(2)24-23(29)14-20-18-9-8-15-12-17-16-6-4-5-7-21(16)28-22(17)13-19(15)26(18,3)10-11-27(20,30-24)31-25/h4-7,12-14,18,24,28H,8-11H2,1-3H3/t18-,24-,26-,27-/m0/s1
InChIKey LXVZDJWVNOXLAL-HABQPGKKSA-N
SMILES O=C1C=C2[C@@]3(CC[C@]4([C@H]2CCC5=C4C=C6NC=7C=CC=CC7C6=C5)C)O[C@@H]1C(O3)(C)C
Metabolite of Species Details
Penicillium (NCBI:txid5073) See: PubMed
ChEBI Ontology
Outgoing Shearilicine (CHEBI:224306) is a organic heterotricyclic compound (CHEBI:26979)
Shearilicine (CHEBI:224306) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,4S,20R,24R)-4,25,25-trimethyl-26,27-dioxa-8-azaheptacyclo[22.2.1.01,21.04,20.05,17.07,15.09,14]heptacosa-5,7(15),9,11,13,16,21-heptaen-23-one