RefMet Compound Details

RefMet IDRM0136950
MW structure52970 (View MW Metabolite Database details)
RefMet nameAphidicolin
Systematic name(3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol
SMILESC[C@]1(CO)[C@@H]2CC[C@H]3C[C@@H]4C[C@]3(CC[C@@]4(CO)O)[C@@]2(C)CC[C@H]1O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass338.245710 (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
FormulaC20H34O4View other entries in RefMet with this formula
InChIInChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,
15-,16+,17-,18-,19-,20-/m0/s1
InChIKeyNOFOAYPPHIUXJR-APNQCZIXSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC20 isoprenoids
Pubchem CID457964
ChEBI ID2766
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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