CHEBI:198971 - Xylaric acid B

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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 B
ChEBI ID CHEBI:198971
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C16H26O7
Net Charge 0
Average Mass 330.377
Monoisotopic Mass 330.16785
InChI InChI=1S/C16H26O7/c1-9(2)11-4-5-16(22,8-23-3)13(15(20)21)12(11)6-10(7-17)14(18)19/h6,9,11-13,17,22H,4-5,7-8H2,1-3H3,(H,18,19)(H,20,21)/b10-6+/t11-,12-,13-,16-/m1/s1
InChIKey XQFNJUGBCKSQRI-WDZSVEBTSA-N
SMILES O=C(O)/C(=C/[C@H]1[C@H](C(=O)O)[C@@](O)(CC[C@@H]1C(C)C)COC)/CO
Metabolite of Species Details
Xylariaspecies 638 (NCBI:txid759270) See: PubMed
ChEBI Ontology
Outgoing Xylaric acid B (CHEBI:198971) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
(1S,2S,5R,6S)-6-[(E)-2-carboxy-3-hydroxyprop-1-enyl]-2-hydroxy-2-(methoxymethyl)-5-propan-2-ylcyclohexane-1-carboxylic acid
Manual Xref Database
78440762 ChemSpider
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