RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159440
RefMet name	Isohyodeoxycholic acid
Systematic name	3beta,6alpha-Dihydroxy-5beta-cholan-24-oic acid
Synonyms	PubChem Synonyms
Sum Composition	ST 24:1;O4	View other entries in RefMet with this sum composition
Exact mass	392.292660 (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	C24H40O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36268 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3 H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
InChIKey	DGABKXLVXPYZII-MMTMODRTSA-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]3C[C@@H]([C@@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Sterol Lipids
Main Class	Bile acids
Sub Class	C24 bile acids
Distribution of Isohyodeoxycholic 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 Isohyodeoxycholic acid
External Links
Pubchem CID	5283822
LIPID MAPS	LMST04010026
ChEBI ID	166735
HMDB ID	HMDB0000664
Chemspider ID	4446910
EPA CompTox	DTXCID20810547
Spectral data for Isohyodeoxycholic acid standards
MassBank(EU)	View MS spectra
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)