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CHEBI:188546 - Bonducellpin D

ChEBI IDCHEBI:188546
ChEBI NameBonducellpin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H28O7
Net Charge0
Average Mass404.459
Monoisotopic Mass404.18350
SMILES[H][C@@]12Cc3occc3[C@@]3([H])C(=O)O[C@@]([H])([C@H](OC(C)=O)[C@@]4(O)C(C)(C)CC[C@H](O)[C@]14C)[C@]23[H]
InChIInChI=1S/C22H28O7/c1-10(23)28-18-17-16-12(9-13-11(6-8-27-13)15(16)19(25)29-17)21(4)14(24)5-7-20(2,3)22(18,21)26/h6,8,12,14-18,24,26H,5,7,9H2,1-4H3/t12-,14-,15+,16+,17+,18-,21-,22+/m0/s1
InChIKeyWIKUZWCBCFNRHH-ZCQRYNMDSA-N
Species of MetaboliteComponentSourceComments
Phyllostachys violascens (ncbitaxon:1903417) stem (BTO:0001300) MetaboLights (MTBLS3970) Strain: Phyllostachys violascens cv. Viridisulcata
ChEBI Ontology
Outgoing Relation(s)
Bonducellpin D (CHEBI:188546) is a sesquiterpene lactone (CHEBI:37667)
IUPAC Name 
[(1S,8S,11R,12S,13R,17S,18S,19R)-13,17-dihydroxy-14,14,18-trimethyl-9-oxo-4,10-dioxapentacyclo[9.7.1.03,7.08,19.013,18]nonadeca-3(7),5-dien-12-yl] acetate
Manual XrefsDatabases
9010360ChemSpider