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CHEBI:201151 - Xyloallenolide A

ChEBI IDCHEBI:201151
ChEBI NameXyloallenolide A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H40N4O5
Net Charge0
Average Mass524.662
Monoisotopic Mass524.29987
SMILESC=C=CCOc1ccc(/C=C/C(=O)N[C@@H]2CCCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C2=O)cc1
InChIInChI=1S/C29H40N4O5/c1-7-8-19-38-23-15-12-22(13-16-23)14-17-25(34)31-24-11-9-10-18-30-27(35)21(4)32(5)29(37)26(20(2)3)33(6)28(24)36/h8,12-17,20-21,24,26H,1,9-11,18-19H2,2-6H3,(H,30,35)(H,31,34)/b17-14+/t21-,24+,26-/m0/s1
InChIKeyKZGBTBDGCRRWLS-VCCDKZDWSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - DOI (10.1016/s0040-4039(00)01948-1)
ChEBI Ontology
Outgoing Relation(s)
Xyloallenolide A (CHEBI:201151) is a azamacrocycle (CHEBI:52898)
Xyloallenolide A (CHEBI:201151) is a keratan 6'-sulfate (CHEBI:18331)
IUPAC Name 
(E)-3-(4-buta-2,3-dienoxyphenyl)-N-[(3S,6S,9R)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]prop-2-enamide
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10478464ChemSpider