RefMet Compound Details

Created with Raphaƫl 2.1.0OOOOOOOHOHOHHOOO
RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0135354
RefMet nameThapsigargin
Systematic name[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate
SynonymsPubChem Synonyms
Exact mass650.330230 (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
FormulaC34H50O12View other entries in RefMet with this formula
Molecular descriptors
Molfile28327 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16
-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
InChIKeyIXFPJGBNCFXKPI-FSIHEZPISA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCCCCCCCC(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)/C(=C\C)/C)[C@H]1[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@@](C)(C(=O)O1)O)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC15 isoprenoids
Distribution of Thapsigargin in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Thapsigargin
External Links
Pubchem CID446378
LIPID MAPSLMPR0103410001
ChEBI ID9516
KEGG IDC09561
HMDB IDHMDB0258957
EPA CompToxDTXCID20810264
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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