RefMet Compound Details

RefMet IDRM0056436
MW structure43704 (View MW Metabolite Database details)
RefMet nameDifluprednate
Systematic name(1R,2S,8S,10S,11S,14R,15S,17S)-14-[2-(acetyloxy)acetyl]-1,8-difluoro-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl butanoate
SMILESCCCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@]4(C)[C@]3([C@H](C[C@]12C)O)F)F)C(=O)COC(=O)C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass508.227261 (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
FormulaC27H34F2O7View other entries in RefMet with this formula
InChIInChI=1S/C27H34F2O7/c1-5-6-23(34)36-26(22(33)14-35-15(2)30)10-8-17-18-12-20(28)19-11-16(31)7-9-24(19,3)27(18,29)21(32)13-25(17,26)
4/h7,9,11,17-18,20-21,32H,5-6,8,10,12-14H2,1-4H3/t17-,18-,20-,21-,24-,25-,26-,27-/m0/s1
InChIKeyWYQPLTPSGFELIB-JTQPXKBDSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassSterol Lipids
Main ClassSteroids
Sub ClassC21 Steroids
Pubchem CID443936
ChEBI ID31485
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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