RefMet Compound Details

RefMet IDRM0037600
MW structure68317 (View MW Metabolite Database details)
RefMet nameML 236C
Systematic name(4R,6R)-6-[2-[(1S,2S,8aR)-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-4-hydroxy-tetrahydropyran-2-one
SMILESC[C@H]1C=CC2=CCCCC2[C@H]1CC[C@@H]1C[C@H](CC(=O)O1)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass290.188195 (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
FormulaC18H26O3View other entries in RefMet with this formula
InChIInChI=1S/C18H26O3/c1-12-6-7-13-4-2-3-5-17(13)16(12)9-8-15-10-14(19)11-18(20)21-15/h4,6-7,12,14-17,19H,2-3,5,8-11H2,1H3/t12-,14+,15
+,16-,17?/m0/s1
InChIKeyNXIASLUNMKAUTN-YEUOJHGWSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassDelta valerolactones
Sub ClassDelta valerolactones
Pubchem CID118701120
ChEBI ID34828
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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