RefMet Compound Details

MW structure	36211 (View MW Metabolite Database details)
RefMet name	1-Hydroxyvitamin D3 3-D-glucopyranoside
Systematic name	(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatrien-3-D-glucopyranoside
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@H](C[C@@H](C3=C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O3) O)O)O)/CCC[C@]12C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	576.366220 (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	C33H52O8	View other entries in RefMet with this formula
InChI	InChI=1S/C33H52O8/c1-18(2)8-6-9-19(3)24-13-14-25-21(10-7-15-33(24,25)5)11-12-22-16-23(17-26(34)20(22)4)40-32-29(37)27(35)28(36)30( 41-32)31(38)39/h11-12,18-19,23-30,32,34-37H,4,6-10,13-17H2,1-3,5H3,(H,38,39)/b21-11+,22-12-/t19-,23-,24-,25+,26+,27+,28+,29-,30+,3 2+,33-/m1/s1
InChIKey	HVQXEPIFQWOABC-IORSAUDJSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Pubchem CID	24779645
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)