RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128387
RefMet name	Episterol
Systematic name	24-methylene-cholest-7-en-3beta-ol
Synonyms	PubChem Synonyms
Sum Composition	ST 28:2;O	View other entries in RefMet with this sum composition
Exact mass	398.354865 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C28H46O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34778 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C28H46O/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/h10,18,20-22,24-26,29H ,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1
InChIKey	BTCAEOLDEYPGGE-JVAZTMFWSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[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 Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ergosterols
Distribution of Episterol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Episterol
External Links
Pubchem CID	5283662
LIPID MAPS	LMST01030115
ChEBI ID	23929
KEGG ID	C15777
HMDB ID	HMDB0006847
Spectral data for Episterol standards
NP-MRD ID(NMR)	View NMR spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Episterol

Rxn ID	KEGG Reaction	Enzyme
R07491	Episterol + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> 5-Dehydroepisterol + 2 Ferricytochrome b5 + 2 H2O	episterol,ferrocytochrome b5:oxygen oxidoreductase 5,6-dehydrogenating
R07505	Episterol + 2 Ferrocytochrome b5 + Oxygen + 2 H+ <=> 5,7,24(28)-Ergostatrienol + 2 Ferricytochrome b5 + 2 H2O	episterol,ferrocytochrome b5:oxygen oxidoreductase 5,6-dehydrogenating

Table of KEGG human pathways containing Episterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	2