RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128360
RefMet name	Sitosterol
Systematic name	stigmast-5-en-3beta-ol
Synonyms	PubChem Synonyms
Sum Composition	ST 29:1;O	View other entries in RefMet with this sum composition
Exact mass	414.386165 (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	C29H50O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34947 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-21,23-27,30H ,7-9,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey	KZJWDPNRJALLNS-VJSFXXLFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)C(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Stigmasterols
Distribution of Sitosterol 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 Sitosterol
External Links
Pubchem CID	222284
LIPID MAPS	LMST01040129
ChEBI ID	27693
KEGG ID	C01753
HMDB ID	HMDB0000852
Chemspider ID	192962
MetaCyc ID	CPD-4143
EPA CompTox	DTXCID70209164
PhytoHub DB	PHUB001740
Spectral data for Sitosterol standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS 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 Sitosterol

Rxn ID	KEGG Reaction	Enzyme
R07488	Isofucosterol + NADPH + H+ <=> beta-Sitosterol + NADP+	Isofucosterol + NADPH + H+ <=> beta-Sitosterol + NADP+

Table of KEGG human pathways containing Sitosterol

Pathway ID	Human Pathway	# of reactions
hsa00100	Steroid biosynthesis	1