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CHEBI:186932 - 4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid

ChEBI IDCHEBI:186932
ChEBI Name4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid
Stars
Last Modified24 January 2023
SubmitterMetaboLights
DownloadsMolfile
FormulaC22H32O8
Net Charge0
Average Mass424.490
Monoisotopic Mass424.20972
SMILESCC/C=C\C/C=C\C/C=C/C=C/C1CC(C2CC(C(CCC(=O)O)OO)OO2)OO1
InChIInChI=1S/C22H32O8/c1-2-3-4-5-6-7-8-9-10-11-12-17-15-19(28-27-17)21-16-20(29-30-21)18(26-25)13-14-22(23)24/h3-4,6-7,9-12,17-21,25H,2,5,8,13-16H2,1H3,(H,23,24)/b4-3-,7-6-,10-9+,12-11+
InChIKeyKTKHEQUWMNHXRH-OOWSTOOWSA-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)
4-(5'-((1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraen-1-yl)-[3,3'-bi(1,2-dioxolan)]-5-yl)-4-hydroperoxybutanoic acid (CHEBI:186932) is a hydroperoxy polyunsaturated fatty acid (CHEBI:189832)
IUPAC Name 
4-[5-[5-[(1E,3E,6Z,9Z)-dodeca-1,3,6,9-tetraenyl]dioxolan-3-yl]dioxolan-3-yl]-4-hydroperoxybutanoic acid
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