RefMet Compound Details

MW structure42606 (View MW Metabolite Database details)
RefMet nameHydroxocobalamin
Systematic namecobalt(2+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl][(2S)-1-[3-[(2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl]phosphate;hydrate
SMILESCc1cc2c(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)C2[
C@@]3(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C(=C\3/[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C=C\3/C(C)(C)[C@H
](CCC(=O)N)C(=N3)/C(=C/1\[N-]2)/C)/C)O.[Co+2].O
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Exact mass1345.567071 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC62H89CoN13O15PView other entries in RefMet with this formula
InChIInChI=1S/C62H90N13O14P.Co.H2O/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-
19-59(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)2
3-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15
,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56?,57-,59+,60-,61-,
62-;;/m0../s1
InChIKeyDQOCFCZRZOAIBN-PMEYKKDOSA-LView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganoheterocyclic compounds
Main ClassTetrapyrroles
Sub ClassCobalamins
Pubchem CID50935334
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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