RefMet Compound Details

RefMet ID	RM0139337
MW structure	121148 (View MW Metabolite Database details)
RefMet name	Adenosylcobalamin
Systematic name	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate
SMILES	Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@@H](CO)O1)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@H]2 [C@@]3(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C(=C/[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C=C/C(C)(C)[C@H] (CCC(=O)N)C(=N3)/C(=C/1[N-]2)/C)/C)O.[CH2-][C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O.[Co+3]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	1579.666173 (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	C72H101CoN18O17P	View other entries in RefMet with this formula
InChI
InChIKey	OAJLVMGLJZXSGX-OUCXYWSSSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Cobalamins
Pubchem CID	70678541
ChEBI ID	18408
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)