RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0118480
RefMet namePhorbol 12,13-dibutanoate
Systematic name(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulene-9,9a-diyl dibutanoate
SynonymsPubChem Synonyms
Exact mass504.272320 (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
FormulaC28H40O8View other entries in RefMet with this formula
Molecular descriptors
Molfile50970 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/
h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
InChIKeyBQJRUJTZSGYBEZ-YVQNUNKESA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCCCC(=O)O[C@@H]1[C@@H](C)[C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C)C3=O)O)CO)[C@@H]2C(C)(C)[C@]12OC(=O)CCC)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassC20 isoprenoids
Distribution of Phorbol 12,13-dibutanoate in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Phorbol 12,13-dibutanoate
External Links
Pubchem CID37783
ChEBI ID17598
KEGG IDC03634
HMDB IDHMDB0246702
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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