RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138911
RefMet name	3beta,7alpha-Dihydroxy-5-cholestenoic acid
Systematic name	(6R)-6-[(2R,5S,9S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid
Synonyms	PubChem Synonyms
Sum Composition	ST 24:2;O4	View other entries in RefMet with this sum composition
Exact mass	432.323960 (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	C27H44O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36457 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h13-14,16-20,22,25-26H,4 -12H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey	PXHCARRJGFGPAC-YCBRVCGJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@H](CCC(=O)O)[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 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 3beta,7alpha-Dihydroxy-5-cholestenoic 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 3beta,7alpha-Dihydroxy-5-cholestenoic acid
External Links
Pubchem CID	3082147
LIPID MAPS	LMST04010217
ChEBI ID	196598
KEGG ID	C17335
HMDB ID	HMDB0012454
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 3beta,7alpha-Dihydroxy-5-cholestenoic acid

Rxn ID	KEGG Reaction	Enzyme
R08727	3beta-Hydroxy-5-cholestenoate + Oxygen + NADPH + H+ <=> 3beta,7alpha-Dihydroxy-5-cholestenoate + NADP+ + H2O	3beta-hydroxy-5-cholestenoate,NADPH:oxygen oxidoreductase (7alpha-hydroxylating)
R08728	3beta,7alpha-Dihydroxy-5-cholestenoate + NAD+ <=> 7alpha-Hydroxy-3-oxo-4-cholestenoate + NADH + H+	3beta,7alpha-dihydroxy-5-cholestenoate:NAD+ 3-oxidoreductase

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

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