RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0126120
RefMet name	3alpha,7alpha-Dihydroxy-5beta-cholestane
Systematic name	5beta-Cholestane-3alpha,7alpha-diol
Synonyms	PubChem Synonyms
Sum Composition	ST 27:0;O2	View other entries in RefMet with this sum composition
Exact mass	404.365430 (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	C27H48O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36781 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2, 1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey	APYVEUGLZHAHDJ-TVRYRFOISA-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]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	Sterols
Sub Class	Cholesterols
Distribution of 3alpha,7alpha-Dihydroxy-5beta-cholestane 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-cholestane
External Links
Pubchem CID	3080603
LIPID MAPS	LMST04030109
ChEBI ID	28047
KEGG ID	C05452
HMDB ID	HMDB0006893
Chemspider ID	2338356
MetaCyc ID	CPD-7238
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-cholestane

Rxn ID	KEGG Reaction	Enzyme
R04806	3alpha,7alpha-Dihydroxy-5beta-cholestane + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha,26-Trihydroxy-5beta-cholestane + H2O + 2 Oxidized adrenal ferredoxin	3alpha,7alpha-Dihydroxy-5beta-cholestane + Oxygen + 2 H+ + 2 Reduced adrenal ferredoxin <=> 3alpha,7alpha,26-Trihydroxy-5beta-cholestane + H2O + 2 Oxidized adrenal ferredoxin
R04818	3alpha,7alpha-Dihydroxy-5beta-cholestane + NAD+ <=> 7alpha-Hydroxy-5beta-cholestan-3-one + NADH + H+	3alpha,7alpha-Dihydroxy-5beta-cholestane:NAD+ oxidoreductase (B-specific)
R04819	3alpha,7alpha-Dihydroxy-5beta-cholestane + NADP+ <=> 7alpha-Hydroxy-5beta-cholestan-3-one + NADPH + H+	3alpha,7alpha-Dihydroxy-5beta-cholestane:NADP+ oxidoreductase (B-specific)
R07204	3alpha,7alpha-Dihydroxy-5beta-cholestane + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestane + [Oxidized NADPH---hemoprotein reductase] + H2O	5beta-cholestane-3alpha,7alpha-diol,[reduced NADPH---hemoprotein reductase]:oxygen oxidoreductase (12alpha-hydroxylating)

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

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	4
hsa01100	Metabolic pathways	2