CHEBI:186324 - Methyl 18-bromo-5,6-trans-endomethylene-7,11,15-trimethyl-8E,10Z-octadecadien-17-ynoate

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Methyl 18-bromo-5,6-trans-endomethylene-7,11,15-trimethyl-8E,10Z-octadecadien-17-ynoate
ChEBI ID CHEBI:186324
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C23H35BrO2
Net Charge 0
Average Mass 423.435
Monoisotopic Mass 422.18204
InChI InChI=1S/C23H35BrO2/c1-18(9-5-10-19(2)12-8-16-24)11-6-13-20(3)22-17-21(22)14-7-15-23(25)26-4/h6,11,13,19-22H,5,7,9-10,12,14-15,17H2,1-4H3/b13-6+,18-11-/t19?,20?,21-,22+/m0/s1
InChIKey QKSQHUJBUPFKLU-FVVIKQHTSA-N
SMILES BrC#CCC(CCC/C(=C\C=C\C([C@@H]1[C@H](C1)CCCC(OC)=O)C)/C)C
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing Methyl 18-bromo-5,6-trans-endomethylene-7,11,15-trimethyl-8E,10Z-octadecadien-17-ynoate (CHEBI:186324) is a sesquiterpenoid (CHEBI:26658)
IUPAC Name
methyl 4-[(1S,2S)-2-[(3E,5Z)-13-bromo-6,10-dimethyltrideca-3,5-dien-12-yn-2-yl]cyclopropyl]butanoate
Manual Xrefs Databases
113369146 ChemSpider
LMFA01090092 LIPID MAPS
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