Xylaric acid B (CHEBI:198971)

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CHEBI:198971 - Xylaric acid B

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ChEBI ID	CHEBI:198971
ChEBI Name	Xylaric acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C16H26O7
Net Charge	0
Average Mass	330.377
Monoisotopic Mass	330.16785
SMILES	COC[C@]1(O)CC[C@H](C(C)C)[C@@H](/C=C(\CO)C(=O)O)[C@@H]1C(=O)O
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

Species of Metabolite	Component	Source	Comments
Xylariaspecies 638 (ncbitaxon:759270)	-	PubMed (21922657)

ChEBI Ontology

Outgoing Relation(s)
	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 Xrefs	Databases
78440762	ChemSpider