Ilicicolinal (CHEBI:208779)

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CHEBI:208779 - Ilicicolinal

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ChEBI ID	CHEBI:208779
ChEBI Name	Ilicicolinal
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C23H31ClO5
Net Charge	0
Average Mass	422.949
Monoisotopic Mass	422.18600
SMILES	CC(C)=CCC/C(C)=C/CCC(C)(O)C1Cc2c(O)c(C(=O)O)c(C)c(Cl)c2O1
InChI	InChI=1S/C23H31ClO5/c1-13(2)8-6-9-14(3)10-7-11-23(5,28)17-12-16-20(25)18(22(26)27)15(4)19(24)21(16)29-17/h8,10,17,25,28H,6-7,9,11-12H2,1-5H3,(H,26,27)/b14-10+
InChIKey	LGWHIUKSRDCMLJ-GXDHUFHOSA-N

Species of Metabolite	Component	Source	Comments
Neonectria (ncbitaxon:140106)	-	PubMed (25478997)

ChEBI Ontology

Outgoing Relation(s)
	Ilicicolinal (CHEBI:208779) is a sesquiterpenoid (CHEBI:26658)

IUPAC Name
7-chloro-4-hydroxy-2-[(5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-6-methyl-2,3-dihydro-1-benzouran-5-carboxylic acid

Manual Xrefs	Databases
78435091	ChemSpider