RefMet Compound Details

MW structure70964 (View MW Metabolite Database details)
RefMet nameClavulanate-9-aldehyde
Systematic name(2R,3Z,5R)-7-oxo-3-(2-oxoethylidene)-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC(=C\1/[C@H](C(=O)O)N2C(=O)C[C@H]2O1)\C=O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass197.032424 (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
FormulaC8H7NO5View other entries in RefMet with this formula
InChIInChI=1S/C8H7NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1-2,6-7H,3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKeyNABDJFSYSZIMMH-PBFISZAISA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID15517793
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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