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CHEBI:187441 - Egregiachloride B

ChEBI IDCHEBI:187441
ChEBI NameEgregiachloride B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC18H29ClO3
Net Charge0
Average Mass328.880
Monoisotopic Mass328.18052
SMILES[H][C@@]1([C@@H](Cl)CC)C[C@@H]2O[C@@H]2[C@H]1/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H29ClO3/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1
InChIKeyHKOGBNDXDHPYJT-RLHIQTTISA-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 B (CHEBI:187441) is a medium-chain fatty acid (CHEBI:59554)
IUPAC Name 
(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic acid
Manual XrefsDatabases
LMFA03120053LIPID MAPS
113369769ChemSpider