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CHEBI:229075 - Celastrine B

ChEBI IDCHEBI:229075
ChEBI NameCelastrine B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC35H40O7
Net Charge0
Average Mass572.698
Monoisotopic Mass572.27740
SMILESCC(=O)OC1C(OC(=O)/C=C/c2ccccc2)CC(C)C23CC(CC(OC(=O)/C=C/c4ccccc4)C12C)C(C)(C)O3
InChIInChI=1S/C35H40O7/c1-23-20-28(40-30(37)18-16-25-12-8-6-9-13-25)32(39-24(2)36)34(5)29(21-27-22-35(23,34)42-33(27,3)4)41-31(38)19-17-26-14-10-7-11-15-26/h6-19,23,27-29,32H,20-22H2,1-5H3/b18-16+,19-17+
InChIKeyAHOFVTNVINYGSD-YWNVXTCZSA-N
Species of MetaboliteComponentSourceComments
Zea mays (ncbitaxon:4577) exometabolome MetaboLights (MTBLS8903)
ChEBI Ontology
Outgoing Relation(s)
Celastrine B (CHEBI:229075) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[5-acetyloxy-2,6,10,10-tetramethyl-7-[(E)-3-phenylprop-2-enoyl]oxy-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] (E)-3-phenylprop-2-enoate
Manual XrefsDatabases
4474990ChemSpider