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Hydroxocobalamin

CAT: 0013-GTR19231110-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19231110-01Size:2 mg
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Description
Hydroxocobalamin is a natural, injectable form of vitamin B12 used to correct deficiencies. In research, it is applied in both in vivo and in vitro studies to investigate cellular metabolism, hematopoiesis, and neurological function.
CAS Number
13422-51-0
Field of Research
Metabolism Research
Purity
99.81% (May vary between batches)
Smiles
O=C (N) CCC1C=2C=C3[N]4=C (C (=C5[N-]6C7C (CC (=O) N) C5 (C) CCC (=O) NCC (OP (=O) ([O-]) OC8C (O) C (OC8CO) N9C=[N] (C=%10C=C (C (=CC%109) C) C) [Co+3]4%116 ([OH-]) [N]2C (=C (C%12=[N]%11C7 (C) C (C) (CC (=O) N) C%12CCC (=O) N) C) C1 (C) CC (=O) N) C) C) C (CCC (=O) N) C3 (C) C
Molecular Formula
C62H89CoN13O15P
Molecular Weight
1346.36
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Hydroxocobalamin

Hydroxocobalamin, also known as vitamin B12a and hydroxycobalamin, is an injectable form of vitamin B 12 that has been used therapeutically to treat vitamin B 12 deficiency. It is also used in cyanide poisoning, Leber's optic atrophy, and toxic amblyopia.

CAS Number13422-51-0
PubChem CID44475014
IUPAC Namecobalt(3+);[(2R,3S,4R,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;hydroxide
Molecular FormulaC62H89CoN13O15P
Molecular Weight1346.4
Topological Polar Surface Area453
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count26
Heavy Atom Count92
Formal Charge0
Complexity3140
SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([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.[OH-].[Co+3]
InChI
InChI=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)23-42-58(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;+3;/p-3/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey
YOZNUFWCRFCGIH-WZHZPDAFSA-K
Chemical Structure
2D Structure
2D structure of Hydroxocobalamin
CAS: 13422-51-0
CID: 44475014
Formula: C62H89CoN13O15P
MW: 1346.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1346.4
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count26
Exact Mass1345.567065
Monoisotopic Mass1345.567065
Topological Polar Surface Area453 Ų
Heavy Atom Count92
Formal Charge0
Complexity3140
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5820142Hydroxocobalamin
413220Hydroxocobalamin acetate
HY-B2209RHydroxocobalamin (Standard)
59090526-1gHydroxocobalamin hydrochloride
T13731-01Hydroxocobalamin monohydrochloride
HY-B2209A-01Hydroxocobalamin (monohydrochloride)
OR1013543Hydroxocobalamin Xhydrochloride
JCA46130-01Hydroxocobalamin chloride
FH45888-01Hydroxocobalamin HCl
HY-B2209B-01Hydroxocobalamin (acetate)

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