CHEBI:7713 - Obacunone

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Obacunone
ChEBI ID CHEBI:7713
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C26H30O7
Net Charge 0
Average Mass 454.513
Monoisotopic Mass 454.199
InChI InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1
InChIKey MAYJEFRPIKEYBL-OASIGRBWSA-N
SMILES C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)OC(C)(C)[C@@H]4CC(=O)[C@@]3(C)[C@]11O[C@@H]1C(=O)O[C@H]2c1ccoc1
ChEBI Ontology
Outgoing Obacunone (CHEBI:7713) is a limonoid (CHEBI:39434)
Synonym Source
Obacunone KEGG COMPOUND
Manual Xrefs Databases
C00003723 KNApSAcK
C08775 KEGG COMPOUND
View more database links
Registry Number Type Source
751-03-1 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014