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FUR-188 / DiMeF(9,5) / 11,12-Dimethyl-10,13-epoxyoctadeca-10,12-dienoic acid ME |
Names: 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid methyl ester; 9-(3,4-Dimethyl-5-pentyl-2-furyl)nonanoic acid methyl ester; 11,12-Dimethyl-10,13-epoxyoctadeca-10,12-dienoic acid methyl ester; 10,13-Epoxy-11,12-dimethyl-10,12-octadecadienoic acid methyl ester
Formula: C21H36O3
Molar mass: 336.514 Da
Monoisotopic mass: 336.266 Da
SMILES: CCCCCC1=C(C)C(C)=C(CCCCCCCCC(OC)=O)O1
InChI Key: YFVSSJJNHGYGOA-UHFFFAOYSA-N
InChI: 1S/C21H36O3/c1-5-6-11-14-19-17(2)18(3)20(24-19)15-12-9-7-8-10-13-16-21(22)23-4/h5-16H2,1-4H3
Typical retention indexes:
- ECL on BPX70: 21.477
- ECL on Wax: 21.158
- ECL on DB225: 20.971
- ECL on 5% phenyl: 19.561
- ECL on SLB-IL61: 21.224
- ECL on SLB-IL82: 22.591
- KI on Wax: 2746
- KI on DB225: 2701
- KI on 5% phenyl: 2285
Names: 9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoic acid; 9-(3,4-Dimethyl-5-pentyl-2-furyl)nonanoic acid; 11,12-Dimethyl-10,13-epoxyoctadeca-10,12-dienoic acid; 10,13-Epoxy-11,12-dimethyl-10,12-octadecadienoic acid
Formula: C20H34O3
Molar mass: 322.487 Da
SMILES: CCCCCc1oc(CCCCCCCCC(O)=O)c(C)c1C
InChI Key: GGNZKBPHAMNUOU-UHFFFAOYSA-N
InChI: 1S/C20H34O3/c1-4-5-10-13-18-16(2)17(3)19(23-18)14-11-8-6-7-9-12-15-20(21)22/h4-15H2,1-3H3,(H,21,22)
Lipid Maps code: LMFA01150011
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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. |