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Pellynic acid methyl ester

View entire compound with spectra: 1 MS (GC)

Pellynic acid methyl ester
SpectraBase Compound ID 6yqtF75RWs8
InChI InChI=1S/C34H54O3/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)37-2/h1,7,9,26,28-29,31,33,35H,4-6,8,10-25,27H2,2H3/b9-7-,28-26-,31-29+
InChIKey MYOBAHNVEPJMRU-FYCBBLOPSA-N
Mol Weight 510.8 g/mol
Molecular Formula C34H54O3
Exact Mass 510.407296 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 9p8yjBUChIV
Name Pellynic acid methyl ester
Alternate Name(s) Methyl (4Z,18Z,29E)-31-hydroxytritriaconta-4,18,29-trien-2,32-diynoate Methyl (4Z,18Z,29E)-31-oxidanyltritriaconta-4,18,29-trien-2,32-diynoate
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Formula C34H54O3
InChI InChI=1S/C34H54O3/c1-3-33(35)31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34(36)37-2/h1,7,9,26,28-29,31,33,35H,4-6,8,10-25,27H2,2H3/b9-7-,28-26-,31-29+
InChIKey MYOBAHNVEPJMRU-FYCBBLOPSA-N
Molecular Weight 510.803 g/mol
SMILES OC(C#C)\C=C\CCCCCCCCC\C=C/CCCCCCCCCCCC\C=C/C#CC(=O)OC
SPLASH splash10-001j-9000200000-ab7ee4327973d340d3ac
Source of Spectrum F-53-811-2
Wiley ID 800242