RefMet Compound Details

RefMet ID	RM0128387
MW structure	34778 (View MW Metabolite Database details)
RefMet name	Episterol
Systematic name	24-methylene-cholest-7-en-3beta-ol
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)
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
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
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Ergosterols
Pubchem CID	5283662
ChEBI ID	23929
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