RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0046945
RefMet nameBaccatin III
Systematic name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl]benzoate
SynonymsPubChem Synonyms
Exact mass586.241415 (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
FormulaC31H38O11View other entries in RefMet with this formula
Molecular descriptors
Molfile52081 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16
(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
InChIKeyOVMSOCFBDVBLFW-VHLOTGQHSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC1=C2[C@H](C(=O)[C@]3(C)[C@H](C[C@@H]4[C@@](CO4)([C@H]3[C@@H]([C@](C[C@@H]1O)(C2(C)C)O)OC(=O)c1ccccc1)OC(=O)C)O)OC(=O)C
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassPrenol Lipids
Main ClassIsoprenoids
Sub ClassOther Isoprenoids
Distribution of Baccatin III in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Baccatin III
External Links
Pubchem CID65366
ChEBI ID32898
KEGG IDC11900
HMDB IDHMDB0248838
MetaCyc IDBACCATIN-III
Spectral data for Baccatin III standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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