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CHEBI:191996 - Cyclocalopin D

ChEBI IDCHEBI:191996
ChEBI NameCyclocalopin D
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC23H32O13
Net Charge0
Average Mass516.496
Monoisotopic Mass516.18429
SMILES[H][C@]12[C@H](C)COC(=O)[C@@]1([H])O[C@@]1(C)O[C@@]3([H])C[C@]12[C@H](O)C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C3COC(C)=O
InChIInChI=1S/C23H32O13/c1-8-6-32-20(30)18-13(8)23-4-11(35-22(23,3)36-18)10(7-31-9(2)25)17(19(23)29)34-21-16(28)15(27)14(26)12(5-24)33-21/h8,11-16,18-19,21,24,26-29H,4-7H2,1-3H3/t8-,11+,12-,13+,14-,15+,16-,18+,19-,21-,22-,23+/m1/s1
InChIKeyPDSOUSYYTLHECG-AYJSDROWSA-N
Species of MetaboliteComponentSourceComments
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Cyclocalopin D (CHEBI:191996) is a glycoside (CHEBI:24400)
IUPAC Name 
[(1S,2R,3S,7S,9R,11S,14S)-14-hydroxy-3,9-dimethyl-6-oxo-13-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,10-trioxatetracyclo[9.3.1.01,9.02,7]pentadec-12-en-12-yl]methyl acetate
Manual XrefsDatabases
9093572ChemSpider