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Vitamin B12 USP

CAT: 0543-V004-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0543-V004-5GSize:5 g
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CAS Number
68-19-9
Applications
Microbiology.
Purity
96.0-100.5
Molecular Formula
C63H88CoN14O14P
Molecular Weight
1355.37
Shipping Conditions
Ambient
Storage Conditions
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...
View on PubChemRaw 3D data
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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