RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0011848
RefMet name	Glycocholenate sulfate
Systematic name	N-(3alpha,7alpha,12alpha-trihydroxy-5beta-chol-22E-en-24-oyl)-glycine 3-sulfate
Synonyms	PubChem Synonyms
Exact mass	543.250206 (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	C26H41NO9S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	75081 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C26H41NO9S/c1-14(4-7-22(30)27-13-23(31)32)17-5-6-18-24-19(12-21(29)26(17,18)3)25(2)9-8-16(36-37(33,34)35)10-15(25)11-20(2 4)28/h4,7,14-21,24,28-29H,5-6,8-13H2,1-3H3,(H,27,30)(H,31,32)(H,33,34,35)/b7-4+/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey	OTUHTIDAACSDJD-DHPKYIKISA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](/C=C/C(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1C[C@H]3O)OS(=O)(=O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C24 Bile acids
Distribution of Glycocholenate 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 Glycocholenate sulfate
External Links
Pubchem CID	145453482
ChEBI ID	166730
HMDB ID	HMDB0242178
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)