RefMet Compound Details

Created with Raphaƫl 2.1.0OHOHO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0157069
RefMet nameDeinoxanthin
Systematic name(5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
SynonymsPubChem Synonyms
Exact mass582.407295 (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
FormulaC40H54O3View other entries in RefMet with this formula
Molecular descriptors
Molfile157247 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42
)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/
s1
InChIKeyGJFBHWJTMDTLNX-WYRSRSBYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CC(C1(C)C)O)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC40 isoprenoids
Distribution of Deinoxanthin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Deinoxanthin
External Links
Pubchem CID16061289
LIPID MAPSLMPR01070575
ChEBI ID80464
KEGG IDC16347
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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