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CHEBI:141096 - ketomycolic acid type-3 (XIII')

ChEBI IDCHEBI:141096
ChEBI Nameketomycolic acid type-3 (XIII')
Stars
DefinitionA class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
Last Modified19 June 2018
SubmitterGareth Owen
DownloadsMolfile
Formula(CH2)l.(CH2)m.(CH2)n.(CH2)p.(CH2)q.C13H20O4
Net Charge0
Average Mass310.434
Monoisotopic Mass310.21441
SMILESCC[C@H](C)C(=O)CC1CC1C/C=C\C[C@@H](O)[C@@H](CC)C(=O)O
InChIInChI=1S/C18H30O4/c1-4-12(3)17(20)11-14-10-13(14)8-6-7-9-16(19)15(5-2)18(21)22/h6-7,12-16,19H,4-5,8-11H2,1-3H3,(H,21,22)/b7-6-/t12-,13?,14?,15+,16+/m0/s1
InChIKeyPPGCTBHMJARNCR-HNAYBLEOSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
ketomycolic acid type-3 (XIII') (CHEBI:141096) is a mycolic acid (CHEBI:25438)
ketomycolic acid type-3 (XIII') (CHEBI:141096) is conjugate acid of ketomycolate type-3 (XIII') (CHEBI:88039)
Incoming Relation(s)
ketomycolate type-3 (XIII') (CHEBI:88039) is conjugate base of ketomycolic acid type-3 (XIII') (CHEBI:141096)
Citations