RefMet Compound Details

MW structure	49959 (View MW Metabolite Database details)
RefMet name	Vitamin B12
Systematic name	cobalt(3+);[(2R,3S,4R)-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2R)-1-[3-[(1R,2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3-azanyl-3-oxidanylidene-propyl)-3,5,8,8,3,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]propan-2-yl] phosphate;cyanide
SMILES	Cc1cc2c(cc1C)n(cn2)C1[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)C2[C@@]3( C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)/C(=C(\C)/C4=N/C(=C\C5=N/C(=C(/C)\C1=N2)/[C@@H](CCC(=O)N)C5(C)C)/[C@@H](CCC( =O)N)[C@]4(C)CC(=O)N)/[N-]3)O.[C-]#N.[Co+3]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass	1354.567407 (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	C63H88CoN14O14P	View other entries in RefMet with this formula
InChI	InChI=1S/C62H90N13O14P.CN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-1 9-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23 -42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H 15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57?,59-,60+,61+ ,62+;;/m1../s1
InChIKey	FDJOLVPMNUYSCM-DHLJCVJLSA-L	View other enantiomers/diastereomers of this metabolite in RefMet
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Cobalamins
Pubchem CID	118701016
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)