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CHEBI:204347 - Erinacerin E

ChEBI IDCHEBI:204347
ChEBI NameErinacerin E
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SubmitterMetaboLights
DownloadsMolfile
FormulaC23H29NO7
Net Charge0
Average Mass431.485
Monoisotopic Mass431.19440
SMILESC/C(=C\Cc1c(O)cc2c(c1O)CN([C@H](C(=O)O)C(C)C)C2=O)CC/C=C(\C)C(=O)O
InChIInChI=1S/C23H29NO7/c1-12(2)19(23(30)31)24-11-17-16(21(24)27)10-18(25)15(20(17)26)9-8-13(3)6-5-7-14(4)22(28)29/h7-8,10,12,19,25-26H,5-6,9,11H2,1-4H3,(H,28,29)(H,30,31)/b13-8+,14-7+/t19-/m0/s1
InChIKeyWZPQGZXKERSUDY-BMIBEWIESA-N
Species of MetaboliteComponentSourceComments
Hericium erinaceus (ncbitaxon:91752) - PubMed (25565282)
ChEBI Ontology
Outgoing Relation(s)
Erinacerin E (CHEBI:204347) is a valine derivative (CHEBI:27267)
IUPAC Name 
(2E,6E)-8-[2-[(1S)-1-carboxy-2-methylpropyl]-4,6-dihydroxy-1-oxo-3H-isoindol-5-yl]-2,6-dimethylocta-2,6-dienoic acid
Manual XrefsDatabases
58989755ChemSpider