RefMet Compound Details

RefMet IDRM0139430
MW structure1952 (View MW Metabolite Database details)
RefMet nameHeptadecanedioic acid
Systematic nameHeptadecanedioic acid
SMILESC(CCCCCCCC(=O)O)CCCCCCCC(=O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum CompositionFA 17:1;O2 View other entries in RefMet with this sum composition
Exact mass300.230060 (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
FormulaC17H32O4View other entries in RefMet with this formula
InChIInChI=1S/C17H32O4/c18-16(19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17(20)21/h1-15H2,(H,18,19)(H,20,21)
InChIKeyQCNWZROVPSVEJA-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassFatty Acyls
Main ClassFatty acids
Sub ClassDicarboxylic acids
Pubchem CID3083765
ChEBI ID165386
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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