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POU-978 / 18:4 conj / c9,t11,t13,c15-18:4 |
Names: Methyl (9E,11E,13E,15Z)-octadeca-9,11,13,15-tetraenoate; (9E,11E,13E,15Z)-Octadeca-9,11,13,15-tetraenoic acid methyl ester; (E,E,E,Z)-9,11,13,15-Octadecatetraenoic acid methyl ester; 9E,11E,13E,15Z-Octadecatetraenoic acid methyl ester; trans-9,trans-11,trans-13,cis-15-Octadecatetraenoic acid methyl ester; alpha-Parinaric acid methyl ester
Formula: C19H30O2
Molar mass: 290.445 Da
Monoisotopic mass: 290.225 Da
SMILES: CC/C=C\C=C\C=C\C=C\CCCCCCCC(=O)OC
InChI Key: JOSZZTLGHRSLOI-JUHLUBGMSA-N
InChI: 1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-11H,3,12-18H2,1-2H3/b5-4-,7-6+,9-8+,11-10+
Typical retention indexes:
- ECL on BPX70: 25.262
- ECL on Wax: 23.476
- ECL on 5% phenyl: 19.920
- ECL on Rxi-1: 19.721
- KI on Wax: 2985
- KI on 5% phenyl: 2321
Names: (9E,11E,13E,15Z)-Octadeca-9,11,13,15-tetraenoic acid; (E,E,E,Z)-9,11,13,15-Octadecatetraenoic acid; 9E,11E,13E,15Z-Octadecatetraenoic acid; trans-9,trans-11,trans-13,cis-15-Octadecatetraenoic acid; alpha-Parinaric acid
Formula: C18H28O2
Molar mass: 276.418 Da
SMILES: CC\C=C/C=C/C=C/C=C/CCCCCCCC(O)=O
InChI Key: IJTNSXPMYKJZPR-OKOIIAIUSA-N
InChI: 1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-10H,2,11-17H2,1H3,(H,19,20)/b4-3-,6-5+,8-7+,10-9+
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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. |