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CHEBI:9388 - Taccalonolide A

Default Structure
ChEBI IDCHEBI:9388
ChEBI NameTaccalonolide A
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC36H46O14
Net Charge0
Average Mass702.750
Monoisotopic Mass702.28876
SMILES[H][C@@]12[C@@H](O)C(=O)[C@@]3([H])C[C@]4([H])O[C@]4([H])[C@H](OC(C)=O)[C@]3(C)[C@@]1([H])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(C)[C@@]2([H])[C@@H](OC(C)=O)[C@@]2([H])[C@]3(C)C(=C[C@@H](C)[C@@]21[H])OC(=O)[C@@]3(C)O
InChIInChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3/t12-,17-,18+,20+,21+,22-,23-,24+,26-,27+,28-,29+,30+,31+,33+,34-,35+,36-/m1/s1
InChIKeyPTTJLTMUKRRHAT-VJAKQJMOSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
Taccalonolide A (CHEBI:9388) is a withanolide (CHEBI:74716)
Synonym  Source
Taccalonolide AKEGG COMPOUND
Manual XrefsDatabases
C00003756KNApSAcK
C08635KEGG COMPOUND
Registry NumbersSources
CAS:108885-68-3KEGG COMPOUND