RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135305
RefMet nameSecologanin
Systematic namemethyl (4S,5R,6S)-5-ethenyl-4-(2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate
SynonymsPubChem Synonyms
Exact mass388.136950 (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
FormulaC17H24O10View other entries in RefMet with this formula
Molecular descriptors
Molfile28055 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C17H24O10/c1-3-8-9(4-5-18)10(15(23)24-2)7-25-16(8)27-17-14(22)13(21)12(20)11(6-19)26-17/h3,5,7-9,11-14,16-17,19-22H,1,4,6
H2,2H3/t8-,9+,11-,12-,13+,14-,16+,17+/m1/s1
InChIKeyCSKKDSFETGLMSB-NRZPKYKESA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESC=C[C@@H]1[C@H](CC=O)C(=CO[C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)C(=O)OC
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC10 isoprenoids
Distribution of Secologanin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Secologanin
External Links
Pubchem CID161276
LIPID MAPSLMPR0102070002
ChEBI ID18002
KEGG IDC01852
HMDB IDHMDB0304482
MetaCyc IDSECOLOGANIN-CPD
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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