RefMet Compound Details

MW structure	75237 (View MW Metabolite Database details)
RefMet name	Trihydroxycoprostanoic acid
Systematic name	4beta-carboxy-5alpha-cholestane-3alpha,7alpha,12alpha-triol
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H]([C@]12C)O)[C@@]1(C)CC[C@H]([C@@H]([C@@H]1C[C@H]3O)C(=O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 28:1;O5	View other entries in RefMet with this sum composition
Exact mass	464.350175 (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	C28H48O5	View other entries in RefMet with this formula
InChI	InChI=1S/C28H48O5/c1-15(2)7-6-8-16(3)17-9-10-18-24-20(14-23(31)28(17,18)5)27(4)12-11-21(29)25(26(32)33)19(27)13-22(24)30/h15-25,29 -31H,6-14H2,1-5H3,(H,32,33)/t16-,17-,18+,19+,20+,21-,22-,23+,24+,25-,27+,28-/m1/s1
InChIKey	VWKIOWRUMFPYLP-WKOPZGHNSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Sterols
Sub Class	Cholesterols
Pubchem CID	44263325
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)