RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0128379
RefMet name	7alpha-Hydroxy-4-cholesten-3-one
Systematic name	7alpha-Hydroxycholest-4-en-3-one
Synonyms	PubChem Synonyms
Sum Composition	ST 27:2;O2	View other entries in RefMet with this sum composition
Exact mass	400.334130 (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	C27H44O2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36794 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C27H44O2/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/h15,17-18,21-25,29H,6 -14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey	IOIZWEJGGCZDOL-RQDYSCIWSA-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)CCC(=O)C=C1C[C@H]3O 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-Hydroxy-4-cholesten-3-one 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-Hydroxy-4-cholesten-3-one
External Links
Pubchem CID	123743
LIPID MAPS	LMST04030123
ChEBI ID	17899
KEGG ID	C05455
HMDB ID	HMDB0001993
Chemspider ID	110306
MetaCyc ID	CPD-1087
EPA CompTox	DTXCID70219920
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-Hydroxy-4-cholesten-3-one

Rxn ID	KEGG Reaction	Enzyme
R04263	7alpha-Hydroxycholesterol + NAD+ <=> 7alpha-Hydroxycholest-4-en-3-one + NADH + H+	7alpha-Hydroxycholesterol:NAD+ 3-oxidoreductase
R04817	7alpha-Hydroxy-5beta-cholestan-3-one + NADP+ <=> 7alpha-Hydroxycholest-4-en-3-one + NADPH + H+	7alpha-Hydroxy-5beta-cholestan-3-one:NADP+ delta4-oxidoreductase
R04826	7alpha-Hydroxycholest-4-en-3-one + 2 H+ + Oxygen + 2 Ferrocytochrome b5 <=> 4-Cholesten-7alpha,12alpha-diol-3-one + 2 Ferricytochrome b5 + H2O	7alpha-hydroxycholest-4-en-3-one,ferrocytochrome-b5:oxygen oxidoreductase (12alpha-hydroxylating)

Table of KEGG human pathways containing 7alpha-Hydroxy-4-cholesten-3-one

Pathway ID	Human Pathway	# of reactions
hsa00120	Primary bile acid biosynthesis	3