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CHEBI:218106 - Xylaric acid C

ChEBI IDCHEBI:218106
ChEBI NameXylaric acid C
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SubmitterMetaboLights
DownloadsMolfile
FormulaC17H28O7
Net Charge0
Average Mass344.404
Monoisotopic Mass344.18350
SMILESCOC[C@]1(O)CC[C@H](C(C)C)[C@@H](/C=C(\CO)C(=O)O)[C@@H]1C(=O)OC
InChIInChI=1S/C17H28O7/c1-10(2)12-5-6-17(22,9-23-3)14(16(21)24-4)13(12)7-11(8-18)15(19)20/h7,10,12-14,18,22H,5-6,8-9H2,1-4H3,(H,19,20)/b11-7+/t12-,13-,14-,17-/m1/s1
InChIKeyCTXQYGFBTHMPMF-QIFAGBGNSA-N
Species of MetaboliteComponentSourceComments
Xylariaspecies 638 (ncbitaxon:759270) - PubMed (21922657)
ChEBI Ontology
Outgoing Relation(s)
Xylaric acid C (CHEBI:218106) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
(E)-3-[(1S,2S,3S,6R)-3-hydroxy-2-methoxycarbonyl-3-(methoxymethyl)-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
Manual XrefsDatabases
78441365ChemSpider