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Vitamin B12

CAT: 0127-BIV6236-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-BIV6236-01Size:250 mg
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CAS Number
68-19-9
Synonyms
Cyanocobalamin
MDL Number
MFCD00151092
Purity
USP grade
Additionnal Information
Store at 2-8°C
Storage Conditions
Store at 2-8°C

Chemical Information

Vitamin B12

vitamin B12 is a metabolite found in or produced by Escherichia coli (strain K12, MG1655).

CAS Number68-19-9
PubChem CID165339223
IUPAC Namecobalt(3+);[(2R,3S,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [(2R)-1-[3-[(1R,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;cyanide
Molecular FormulaC63H88CoN14O14P
Molecular Weight1355.4
Topological Polar Surface Area476
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count26
Heavy Atom Count93
Formal Charge0
Complexity3150
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@@]([C@@H](C(=N7)/C=C\8/C([C@@H](C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
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
InChIKey
FDJOLVPMNUYSCM-SYUKHSAKSA-L
Chemical Structure
2D Structure
2D structure of Vitamin B12
CAS: 68-19-9
CID: 165339223
Formula: C63H88CoN14O14P
MW: 1355.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight1355.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count26
Exact Mass1354.567399
Monoisotopic Mass1354.567399
Topological Polar Surface Area476 Ų
Heavy Atom Count93
Formal Charge0
Complexity3150
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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