Hydroxocobalamin

CAT: 0931-T78476-03Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0931-T78476-03Size:25 mg

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CAS Number

13422-51-0

Target

Endogenous Metabolite

Related Pathways

Metabolism

Bioactivity

Hydroxocobalamin (Vitamin B12a) is a naturally occurring, injectable form of vitamin B12 used as a dietary supplement to treat B12 deficiency, including pernicious anemia, and is known for its favorable adverse effect profile [1] [2].

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

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

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 Number	13422-51-0
PubChem CID	44475014
IUPAC Name	cobalt(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 Formula	C62H89CoN13O15P
Molecular Weight	1346.4
Topological Polar Surface Area	453
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	26
Heavy Atom Count	92
Formal Charge	0
Complexity	3140

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

CAS: 13422-51-0

CID: 44475014

Formula: C62H89CoN13O15P

MW: 1346.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1346.4
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	26
Exact Mass	1345.567065
Monoisotopic Mass	1345.567065
Topological Polar Surface Area	453 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	3140
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	3
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS5820142	Hydroxocobalamin
413220	Hydroxocobalamin acetate
HY-B2209R	Hydroxocobalamin (Standard)
59090526-1g	Hydroxocobalamin hydrochloride
HY-B2209A-01	Hydroxocobalamin (monohydrochloride)
OR1013543	Hydroxocobalamin Xhydrochloride
E7728	Hydroxocobalamin monohydrochloride
JCA46130-01	Hydroxocobalamin chloride
FH45888-01	Hydroxocobalamin HCl
HY-B2209B-01	Hydroxocobalamin (acetate)

Hydroxocobalamin

Chemical Information

Alternative Products

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