CHEBI:172666 - Taraxinic acid glucosyl ester

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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 Taraxinic acid glucosyl ester
ChEBI ID CHEBI:172666
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H28O9
Net Charge 0
Average Mass 424.446
Monoisotopic Mass 424.17333
InChI InChI=1S/C21H28O9/c1-10-4-3-5-12(6-7-13-11(2)19(26)28-14(13)8-10)20(27)30-21-18(25)17(24)16(23)15(9-22)29-21/h5,8,13-18,21-25H,2-4,6-7,9H2,1H3/b10-8-,12-5+
InChIKey SIOXYUXOHTZOOM-INAGUISBSA-N
SMILES O1C(C(O)C(O)C(O)C1OC(=O)C=2CCC3C(OC(=O)C3=C)C=C(CCC2)C)CO
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing Taraxinic acid glucosyl ester (CHEBI:172666) is a germacranolide (CHEBI:73011)
IUPAC Name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6E,10Z)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]uran-6-carboxylate
Manual Xref Database
HMDB0035249 HMDB
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