CHEBI:213704 - Aszonapyrone C

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 Aszonapyrone C
ChEBI ID CHEBI:213704
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H42O4
Net Charge 0
Average Mass 454.651
Monoisotopic Mass 454.30831
InChI InChI=1S/C29H42O4/c1-18(8-11-22-24(31)16-19(2)17-25(22)32)9-12-23-20(3)10-13-26-28(5,6)27(33-21(4)30)14-15-29(23,26)7/h8,10,16,23,26-27,31H,9,11-15,17H2,1-7H3/b18-8+/t23-,26-,27-,29+/m0/s1
InChIKey BEFABPJGEUVAFN-LTZCFBQWSA-N
SMILES O=C1C(=C(O)C=C(C1)C)C/C=C(/CC[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)OC(=O)C)C)C)\C
Metabolite of Species Details
Aspergillus hiratsukae (NCBI:txid1194566) See: PubMed
ChEBI Ontology
Outgoing Aszonapyrone C (CHEBI:213704) is a diterpenoid (CHEBI:23849)
IUPAC Name
[(2S,4aR,5S,8aR)-5-[(E)-5-(2-hydroxy-4-methyl-6-oxocyclohexa-1,3-dien-1-yl)-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] acetate