RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002832
RefMet name	7alpha,24S-Dihydroxycholesterol
Systematic name	cholest-5-en-3beta,7alpha,24S-triol
Synonyms	PubChem Synonyms
Sum Composition	ST 27:1;O3	View other entries in RefMet with this sum composition
Exact mass	418.344695 (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	C27H46O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36831 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H46O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h15-17,19-25,28-30 H,6-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey	ZNCHPOYZMVVJCK-LIZWOPGQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1=C[C@H]3O)O)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 7alpha,24S-Dihydroxycholesterol 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 7alpha,24S-Dihydroxycholesterol
External Links
Pubchem CID	11954196
LIPID MAPS	LMST04030168
ChEBI ID	37640
KEGG ID	C15518
HMDB ID	HMDB0060136
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 7alpha,24S-Dihydroxycholesterol

Rxn ID	KEGG Reaction	Enzyme
R07208	Cerebrosterol + [Reduced NADPH---hemoprotein reductase] + Oxygen <=> (24S)-Cholest-5-ene-3beta,7alpha,24-triol + [Oxidized NADPH---hemoprotein reductase] + H2O	(24S)-cholest-5-ene-3beta,24-diol,NADPH-hemoprotein reductase:oxygen oxidoreductase (7alpha-hydroxylating)
R08721	(24S)-Cholest-5-ene-3beta,7alpha,24-triol + NAD+ <=> 7alpha,24-Dihydroxy-4-cholesten-3-one + NADH + H+	(24S)-cholest-5-ene-3beta,7alpha,24-triol:NAD+ 3-oxidoreductase

Table of KEGG human pathways containing 7alpha,24S-Dihydroxycholesterol

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