RefMet Compound Details

MW structure	36918 (View MW Metabolite Database details)
RefMet name	25-Hydroxyvitamin D2 25-(beta-glucuronide)
Systematic name	(5Z,7E,22E)-(3S)-9,10-seco-5,7,10(19),22-ergostatetraene-3,25-diol 25-D-glucuronide
SMILES	C=C1CC[C@@H](C/C/1=C/C=C/1\CCC[C@]2(C)[C@H](CC[C@@H]12)[C@H](C)/C=C/[C@H](C)C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]( [C@@H](C(=O)O)O1)O)O)O)O   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Sum Composition	ST 28:3;O2;GlcA	View other entries in RefMet with this sum composition
Exact mass	588.366220 (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	C34H52O8	View other entries in RefMet with this formula
InChI	InChI=1S/C34H52O8/c1-19-10-14-24(35)18-23(19)13-12-22-8-7-17-34(6)25(15-16-26(22)34)20(2)9-11-21(3)33(4,5)42-32-29(38)27(36)28(37) 30(41-32)31(39)40/h9,11-13,20-21,24-30,32,35-38H,1,7-8,10,14-18H2,2-6H3,(H,39,40)/b11-9+,22-12+,23-13-/t20-,21+,24+,25-,26+,27+,28 +,29-,30+,32?,34-/m1/s1
InChIKey	MWEHQOJAQKGFMP-IZMSGZPRSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Pubchem CID	9547260
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)