RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135394
RefMet nameTorulene
Systematic name2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene
SynonymsPubChem Synonyms
Exact mass534.422551 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC40H54View other entries in RefMet with this formula
Molecular descriptors
Molfile28853 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10
/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+
InChIKeyAIBOHNYYKWYQMM-MXBSLTGDSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(=C/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)CCCC1(C)C)/C)/C)/C)C
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC40 isoprenoids
Distribution of Torulene in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Torulene
External Links
Pubchem CID5281253
LIPID MAPSLMPR01070088
ChEBI ID9638
KEGG IDC08613
HMDB IDHMDB0304501
Spectral data for Torulene standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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