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CHEBI:169917 - Valechlorin

ChEBI IDCHEBI:169917
ChEBI NameValechlorin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H31ClO8
Net Charge0
Average Mass458.935
Monoisotopic Mass458.17075
SMILESCC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C2(O)CCl
InChIInChI=1S/C22H31ClO8/c1-12(2)6-18(25)30-17-8-16-15(9-28-14(5)24)10-29-21(20(16)22(17,27)11-23)31-19(26)7-13(3)4/h8,10,12-13,17,20-21,27H,6-7,9,11H2,1-5H3
InChIKeyHHVCVAIASNFMBE-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Valechlorin (CHEBI:169917) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name 
[4-(acetyloxymethyl)-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate
Manual XrefsDatabases
HMDB0041045HMDB
35015085ChemSpider