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CHEBI:198449 - 1-(Xylarenone A)xylariate A

ChEBI IDCHEBI:198449
ChEBI Name1-(Xylarenone A)xylariate A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC26H38O6
Net Charge0
Average Mass446.584
Monoisotopic Mass446.26684
SMILESC=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)C(C)C(O)/C(C)=C/C(C)CC)CC[C@@H]1C
InChIInChI=1S/C26H38O6/c1-8-14(2)11-15(3)22(29)18(6)23(30)31-20-10-9-16(4)25(7)19(20)12-21(28)26(17(5)13-27)24(25)32-26/h11-12,14,16,18,20,22,24,27,29H,5,8-10,13H2,1-4,6-7H3/b15-11+/t14?,16-,18?,20+,22?,24+,25+,26-/m0/s1
InChIKeyUMDXVAWHWXLGHX-SYBNVPMSSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - DOI (10.1002/hlca.200900323)
ChEBI Ontology
Outgoing Relation(s)
1-(Xylarenone A)xylariate A (CHEBI:198449) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name 
[(1aR,4R,7S,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2-oxo-5,6,7,7b-tetrahydro-4H-naphtho[1,2-b]oxiren-4-yl] (E)-3-hydroxy-2,4,6-trimethyloct-4-enoate
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78445574ChemSpider