Xylaric acid A (CHEBI:198895)

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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	Xylaric acid A

ChEBI ID	CHEBI:198895

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

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Formula

C14H22O5

Net Charge

Average Mass

270.325

Monoisotopic Mass

270.14672

InChI

InChI=1S/C14H22O5/c1-8(2)10-3-4-14(18,7-15)12-11(10)5-9(6-19-12)13(16)17/h5,8,10-12,15,18H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,14+/m1/s1

InChIKey

PIOOXQKLTYQUAP-BYNQJWBRSA-N

SMILES

O=C(O)C1=C[C@H]2[C@H]([C@](O)(CC[C@@H]2C(C)C)CO)OC1

Metabolite of Species	Details
Xylariaspecies 638 (NCBI:txid759270)	See: PubMed

ChEBI Ontology
Outgoing	Xylaric acid A (CHEBI:198895) is a monoterpenoid (CHEBI:25409)

IUPAC Name

(4aS,5R,8S,8aR)-8-hydroxy-8-(hydroxymethyl)-5-propan-2-yl-2,4a,5,6,7,8a-hexahydrochromene-3-carboxylic acid