RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002423
RefMet name	Cholestenoic acid
Systematic name	3beta-Hydroxycholest-5-en-25R-26-oic acid
Synonyms	PubChem Synonyms
Exact mass	416.329046 (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	C27H44O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36751 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	WVXOMPRLWLXFAP-KQOPCUSDSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C27 Bile acids
Distribution of Cholestenoic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting Cholestenoic acid
External Links
Pubchem CID	40579073
LIPID MAPS	LMST04030072
ChEBI ID	86378
HMDB ID	HMDB0012453
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)