RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0028738
RefMet name	5alpha,6beta-Dihydroxycholestanol
Systematic name	cholestane-3beta,5alpha,6beta-triol
Synonyms	PubChem Synonyms
Sum Composition	ST 27:0;O3	View other entries in RefMet with this sum composition
Exact mass	420.360345 (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	C27H48O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	34382 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16 H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKey	YMMFNKXZULYSOQ-RUXQDQFYSA-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]3C[C@H]([C@]4(C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)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 5alpha,6beta-Dihydroxycholestanol in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 5alpha,6beta-Dihydroxycholestanol
External Links
Pubchem CID	91498
LIPID MAPS	LMST01010052
ChEBI ID	28082
KEGG ID	C05425
HMDB ID	HMDB0003990
Chemspider ID	82619
MetaCyc ID	CPD-8896
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)