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CHEBI:207471 - Ligerin

ChEBI IDCHEBI:207471
ChEBI NameLigerin
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FormulaC20H31ClO7
Net Charge0
Average Mass418.914
Monoisotopic Mass418.17583
SMILESCO[C@@H]1[C@H](OC(=O)CCC(=O)O)CC[C@](O)(CCl)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C20H31ClO7/c1-12(2)5-6-14-19(3,28-14)18-17(26-4)13(9-10-20(18,25)11-21)27-16(24)8-7-15(22)23/h5,13-14,17-18,25H,6-11H2,1-4H3,(H,22,23)/t13-,14-,17-,18-,19+,20+/m1/s1
InChIKeyFKTJAQKUCINAIF-JNYDFHNISA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - PubMed (23360521)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Ligerin (CHEBI:207471) is a epoxy fatty acid (CHEBI:61498)
IUPAC Name 
4-[(1R,2S,3S,4R)-4-(chloromethyl)-4-hydroxy-2-methoxy-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-4-oxobutanoic acid
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28637720ChemSpider