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CHEBI:187008 - Egregiachloride C

ChEBI IDCHEBI:187008
ChEBI NameEgregiachloride C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H29ClO3
Net Charge0
Average Mass352.902
Monoisotopic Mass352.18052
SMILES[H][C@@]1([C@@H](Cl)CC)C[C@@H]2O[C@@H]2[C@H]1/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIInChI=1S/C20H29ClO3/c1-2-17(21)16-14-18-20(24-18)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)23/h4-7,10,12,15-18,20H,2-3,8-9,11,13-14H2,1H3,(H,22,23)/b6-4-,7-5-,12-10-/t15-,16+,17-,18-,20+/m0/s1
InChIKeyZPCHFWGBCMRNFG-LUZGOERCSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Egregiachloride C (CHEBI:187008) is a long-chain fatty acid (CHEBI:15904)
IUPAC Name 
(5Z,8Z,11Z)-12-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dodeca-5,8,11-trienoic acid
Manual XrefsDatabases
113369770ChemSpider
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