RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0013441
RefMet nameErgosterol
Systematic nameergosta-5,7,22E-trien-3beta-ol
SynonymsPubChem Synonyms
Sum CompositionST 28:3;O View other entries in RefMet with this sum composition
Exact mass396.339215 (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
FormulaC28H44OView other entries in RefMet with this formula
Molecular descriptors
Molfile34756 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,2
9H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
InChIKeyDNVPQKQSNYMLRS-APGDWVJJSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassSterol Lipids
Main ClassSterols
Sub ClassErgosterols
Distribution of Ergosterol in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
PlatformPlatform (MS/NMR) used for detection
ChromatographyChromatography methods used for detection
StudiesNMDR Studies reporting Ergosterol
External Links
Pubchem CID444679
LIPID MAPSLMST01030093
ChEBI ID16933
KEGG IDC01694
HMDB IDHMDB0000878
Spectral data for Ergosterol standards
BMRB ID(NMR)View NMR spectra
NP-MRD ID(NMR)View NMR spectra
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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