RefMet Compound Details

RefMet ID	RM0156448
MW structure	36158 (View MW Metabolite Database details)
RefMet name	3-Deoxyvitamin D3
Systematic name	(5Z,7E)-9,10-seco-5,7,10(19)-cholestatriene
SMILES	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C/CCCCC3=C)/CCC[C@]12C   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	368.344300 (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	C27H44	View other entries in RefMet with this formula
InChI	InChI=1S/C27H44/c1-20(2)10-8-12-22(4)25-17-18-26-24(14-9-19-27(25,26)5)16-15-23-13-7-6-11-21(23)3/h15-16,20,22,25-26H,3,6-14,17-19 H2,1-2,4-5H3/b23-15-,24-16+/t22-,25-,26+,27-/m1/s1
InChIKey	FXKMDILIEQILCA-VDVRBEGSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Sterol Lipids
Main Class	Secosterols
Sub Class	Vitamin D3
Pubchem CID	24779628
ChEBI ID	137139
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)