RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0021157
RefMet name2,22,25-Trideoxyecdysone
Systematic name3beta,14-dihydroxy-5beta-cholest-7-en-6-one
SynonymsPubChem Synonyms
Sum CompositionST 27:2;O3 View other entries in RefMet with this sum composition
Exact mass416.329045 (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
FormulaC27H44O3View other entries in RefMet with this formula
Molecular descriptors
Molfile34469 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-11-14-27(30)22-16-24(29)23-15-19(28)9-12-25(23,4)21(22)10-13-26(20,27)5/h16-21,23,28,30H,6
-15H2,1-5H3/t18-,19+,20-,21+,23+,25-,26-,27-/m1/s1
InChIKeyFADCOUQPHXGWQS-ZCDXYYCTSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassSterols
Sub ClassCholesterols
Distribution of 2,22,25-Trideoxyecdysone in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting 2,22,25-Trideoxyecdysone
External Links
Pubchem CID15942885
LIPID MAPSLMST01010179
ChEBI ID19290
KEGG IDC16493
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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