RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0007461
RefMet name	Norcholic acid
Systematic name	24-nor-3alpha,7alpha,12alpha-trihydroxy-5beta-cholan-23-oic acid; NORCA
Synonyms	PubChem Synonyms
Exact mass	394.271925 (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	C23H38O5	View other entries in RefMet with this formula
Molecular descriptors
Molfile	72024 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	SHUYNJFEXPRUGR-RTCCEZQESA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](CC(=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)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C23 Bile acids
Distribution of Norcholic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Norcholic acid
External Links
Pubchem CID	158738
LIPID MAPS	LMST04060019
ChEBI ID	168310
HMDB ID	HMDB0255727
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)