RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0135815
RefMet name	3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid
Alternative name	3a,6b,7a,12a-Tetrahydroxy-5b-cholanoic acid
Systematic name	3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid
Synonyms	PubChem Synonyms
Sum Composition	ST 24:1;O6	View other entries in RefMet with this sum composition
Exact mass	424.282490 (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	C24H40O6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	36361 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26 ,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22+,23-,24-/m1/s1
InChIKey	COCMFMBNEAMQMA-VGKGADPCSA-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](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H](C[C@H]1[C@@H]([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	C24 Bile acids
Distribution of 3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Studies	NMDR Studies reporting 3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic acid
External Links
Pubchem CID	5283899
LIPID MAPS	LMST04010120
ChEBI ID	166709
HMDB ID	HMDB0000399
Chemspider ID	4446987
Spectral data for 3alpha,6beta,7alpha,12alpha-Tetrahydroxy-5beta-cholan-24-oic 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)