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FUR-189 / DiMeF(11,3) / 13,14-Dimethyl-12,15-epoxyoctadeca-12,14-dienoic acid ME |
Names: 11-(3,4-Dimethyl-5-propylfuran-2-yl)undecanoic acid methyl ester; 11-(3,4-Dimethyl-5-propyl-2-furyl)undecanoic acid methyl ester; 13,14-Dimethyl-12,15-epoxyoctadeca-12,14-dienoic acid methyl ester; 12,15-Epoxy-13,14-dimethyloctadeca-12,14-dienoic acid methyl ester
Formula: C21H36O3
Molar mass: 336.514 Da
Monoisotopic mass: 336.266 Da
SMILES: CCCC1=C(C)C(C)=C(CCCCCCCCCCC(OC)=O)O1
InChI Key: IAZWPRCCHWHGTP-UHFFFAOYSA-N
InChI: 1S/C21H36O3/c1-5-14-19-17(2)18(3)20(24-19)15-12-10-8-6-7-9-11-13-16-21(22)23-4/h5-16H2,1-4H3
Typical retention indexes:
- ECL on BPX70: 21.932
- ECL on Wax: 21.588
- ECL on DB225: 21.352
- ECL on 5% phenyl: 19.881
- ECL on SLB-IL61: 21.641
- ECL on SLB-IL82: 23.116
- ECL on SLB-IL100: 23.672
- KI on Wax: 2790
- KI on DB225: 2740
- KI on 5% phenyl: 2317
Names: 11-(3,4-Dimethyl-5-propylfuran-2-yl)undecanoic acid; 11-(3,4-Dimethyl-5-propyl-2-furyl)undecanoic acid; 13,14-Dimethyl-12,15-epoxyoctadeca-12,14-dienoic acid; 12,15-Epoxy-13,14-dimethyloctadeca-12,14-dienoic acid
Formula: C20H34O3
Molar mass: 322.487 Da
SMILES: CCCc1oc(CCCCCCCCCCC(O)=O)c(C)c1C
InChI Key: HDHYFCAMRUJRJJ-UHFFFAOYSA-N
InChI: 1S/C20H34O3/c1-4-13-18-16(2)17(3)19(23-18)14-11-9-7-5-6-8-10-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
Lipid Maps code: LMFA01150012
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Data are acquired on Agilent 5972, 5973 and 5975 instruments at Nofima, Institute of Marine Research and University of Bergen. Molecular structures are created in Open Babel. |