RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135845
RefMet name	Cholesterol sulfate
Systematic name	cholest-5-en-3beta-yl hydrogen sulfate
Synonyms	PubChem Synonyms
Sum Composition	ST 27:1;O;S	View other entries in RefMet with this sum composition
Exact mass	466.311682 (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	C27H46O4S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36958 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21 -25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey	BHYOQNUELFTYRT-DPAQBDIFSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Distribution of Cholesterol sulfate 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 Cholesterol sulfate
External Links
Pubchem CID	65076
LIPID MAPS	LMST05020016
ChEBI ID	41321
KEGG ID	C18043
HMDB ID	HMDB0000653
Chemspider ID	58586
Spectral data for Cholesterol sulfate standards
BMRB ID(NMR)	View NMR spectra
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 Cholesterol sulfate

Rxn ID	KEGG Reaction	Enzyme
R08941	Cholesterol + Sulfate <=> Cholesterol sulfate + H2O	Cholesterol-sulfate sulfohydrolase
R08977	Cholesterol + 3'-Phosphoadenylyl sulfate <=> Cholesterol sulfate + Adenosine 3',5'-bisphosphate	3'-phosphoadenylyl-sulfate:cholesterol sulfotransferase

Table of KEGG human pathways containing Cholesterol sulfate

Pathway ID	Human Pathway	# of reactions
hsa00140	Steroid hormone biosynthesis	2