RefMet Compound Details

RefMet IDRM0135691
MW structure34498 (View MW Metabolite Database details)
RefMet nameEcdysone
Systematic name2beta,3beta,14alpha,22R,25-pentahydroxy-5beta-cholest-7-en-6-one
SMILESC[C@@H]([C@H]1CC[C@]2(C3=CC(=O)[C@@H]4C[C@H]([C@H](C[C@]4(C)[C@H]3CC[C@]12C)O)O)O)[C@@H](CCC(C)(C)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionST 27:2;O6 View other entries in RefMet with this sum composition
Exact mass464.313790 (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
FormulaC27H44O6View other entries in RefMet with this formula
InChIInChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17
,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
InChIKeyUPEZCKBFRMILAV-JMZLNJERSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSterols
Sub ClassEcdysones
Pubchem CID19212
ChEBI ID16688
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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