Molecule
Name
Cobalamin
IUPAC name
α-(5,6-Dimethylbenzimidazolyl)cobamidcyanide
Secondary names
Vitamin B12, Cyanocobalamin
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)18-19-59(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)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,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;/q;-1;+3/p-2/t31-,34-,35-,36-,37+,41+,52-,53+,56+,57+,59-,60+,61+,62+;;/m1../s1
InChI key
RMRCNWBMXRMIRW-WYVZQNDMSA-L
CAS number
68-19-9
Structure and atomic composition
Formula
$C_{63}H_{88}CoN_{14}O_{14}P$
Chemical formula
C63H88CoN14O14P
Structural formula
NC(=O)C[C@@]8(C)[C@H](CCC(N)=O)C=2/N=C8/C(/C)=C1/[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@](C)(N1[Co+]C#N)[C@@H]7/N=C(C(\C)=C3/N=C(/C=2)C(C)(C)[C@@H]3CCC(N)=O)[C@](C)(CCC(=O)NCC(C)OP([O-])(=O)O[C@@H]6[C@@H](CO)O[C@H](n5cnc4cc(C)c(C)cc45)[C@@H]6O)[C@H]7CC(N)=O
Charge
0
Unpaired electrons
0
  Atom Name Number
$C$ Carbon 63
$H$ Hydrogen 88
$Co$ Cobalt 1
$N$ Nitrogen 14
$O$ Oxygen 14
$P$ Phosphorus 1
Relations
  • no
Isotope mixture type
terrestrial abundance
Molar mass
1355.388 $g/mol$
State STP
solid
Protic
protic
Polarity
nonpolar
Molecule symmetry
no
Case
complex