CHEBI:169917 - Valechlorin

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Valechlorin
ChEBI ID CHEBI:169917
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C22H31ClO8
Net Charge 0
Average Mass 458.930
Monoisotopic Mass 458.17075
InChI InChI=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
InChIKey HHVCVAIASNFMBE-UHFFFAOYSA-N
SMILES ClCC1(O)C2C(=CC1OC(=O)CC(C)C)C(=COC2OC(=O)CC(C)C)COC(=O)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
35015085 ChemSpider
HMDB0041045 HMDB
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