RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0001742
RefMet name	Fecosterol
Systematic name	24-methylene-5alpha-cholest-8-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	34758 (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/h18,20-22,24-25,29H,3, 7-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,27+,28-/m1/s1
InChIKey	SLQKYSPHBZMASJ-QKPORZECSA-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=C(CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)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 Fecosterol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Fecosterol
External Links
Pubchem CID	440371
LIPID MAPS	LMST01030095
ChEBI ID	17038
KEGG ID	C04525
HMDB ID	HMDB0304351
EPA CompTox	DTXCID70220637
NPAtlas DB	NP014748
Spectral data for Fecosterol 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)