RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002797
RefMet name	3alpha,7alpha-Dihydroxy-5beta-cholestanoic acid
Systematic name	(6R)-6-[(3R,5S,7R,10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-heptanoic acid
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	36747 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H46O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h16-24,28-29H,5 -15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKey	ITZYGDKGRKKBSN-HKFUITGCSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[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	C27 Bile acids
Distribution of 3alpha,7alpha-Dihydroxy-5beta-cholestanoic acid 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-Dihydroxy-5beta-cholestanoic acid
External Links
Pubchem CID	5284239
LIPID MAPS	LMST04030066
ChEBI ID	16577
KEGG ID	C04554
HMDB ID	HMDB0000359
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-Dihydroxy-5beta-cholestanoic acid

Rxn ID	KEGG Reaction	Enzyme
R08738	3alpha,7alpha-Dihydroxy-5beta-cholestanate + ATP + CoA <=> (25R)-3alpha,7alpha-Dihydroxy-5beta-cholestanoyl-CoA + AMP + Diphosphate	3alpha,7alpha-dihydroxy-5beta-cholestanate:CoA ligase (AMP-forming)
R08760	3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha-Dihydroxy-5beta-cholestanate + H2O + 2 Oxidized adrenal ferredoxin	3alpha,7alpha-Dihydroxy-5beta-cholestan-26-al + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha-Dihydroxy-5beta-cholestanate + H2O + 2 Oxidized adrenal ferredoxin

Table of KEGG human pathways containing 3alpha,7alpha-Dihydroxy-5beta-cholestanoic acid

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