RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0033575
RefMet name	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Systematic name	3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
Synonyms	PubChem Synonyms
Sum Composition	ST 27:1;O4	View other entries in RefMet with this sum composition
Exact mass	434.339610 (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	C27H46O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36828 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5 -14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey	USFJGINJGUIFSY-XZULNKEGSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(CCC[C@@H](C)[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)C=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 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al 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 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al
External Links
Pubchem CID	439479
LIPID MAPS	LMST04030164
ChEBI ID	16466
KEGG ID	C01301
HMDB ID	HMDB0003533
Chemspider ID	388578
MetaCyc ID	3-ALPHA7-ALPHA12-ALPHA-TRIHYDROX
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 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al

Rxn ID	KEGG Reaction	Enzyme
R08759	3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al	3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al
R08761	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate + H2O + 2 Oxidized adrenal ferredoxin	3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestan-26-al + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate + H2O + 2 Oxidized adrenal ferredoxin

Table of KEGG human pathways containing 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-al

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	2