Methylcobalamin (hydrate)

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Description

Methylcobalamin Hydrate is a coenzyme required for methionine biosynthesis. Vitamins (hematopoiesis) . It acts as a histamine receptor, Alzheimer study. Methylcobalamin is also used in the research of peripheral neuropathy, diabetic neuropathy, and as an initial research for amyotrophic lateral sclerosis. It can be used to prevent or research pathologies caused by vitamin B12 deficiency, such as pernicious anemia.

CAS Number

288315-09-3

Product Name Alternative

Mecobalamin (hydrate)

UNSPSC

12352200

Hazard Statement

H302-H315-H319-H335

Target

Biochemical Assay Reagents

Type

Biochemical Assay Reagents

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/methylcobalamin-hydrate.html

Solubility

10 mM in DMSO

Smiles

[CH3-][Co+3]([N-]1[C@]([C@@H]2CC(N)=O)([H])[C@]3([C@](C)4CC(N)=O)C)([N](C([C@](C)5CC(N)=O)=C6C)=C7[C@H]5CCC(N)=O)([N](C(C(C)8C)=C7)=C([C@H]8CCC(N)=O)C(C)=C1[C@@]2(CCC(NC[C@H]9C)=O)C)([N](C%10=C%11)=CN([C@@H](O[C@@H]%12CO)[C@]([C@@H]%12O[P]([O-])(O9)=O)([H])O)C%10=CC(C)=C%11C)[N]3=C6[C@H]4CCC(N)=O.O

Molecular Formula

C63H91CoN13O14P.xH2O

Precautions

P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Shipping Conditions

Room temperature

Scientific Category

Biochemical Assay Reagents

Clinical Information

Phase 4

Chemical Information

Methylcobalamin xHydrate

CAS Number	288315-09-3
PubChem CID	146014506
IUPAC Name	carbanide;cobalt(3+);[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 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;hydrate
Molecular Formula	C63H93CoN13O15P
Molecular Weight	1362.4
Topological Polar Surface Area	453
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	26
Heavy Atom Count	93
Formal Charge	0
Complexity	3140

SMILES

[CH3-].CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC(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.O.[Co+3]

InChI

InChI=1S/C62H90N13O14P.CH3.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);1H3;;1H2/q;-1;+3;/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;;/m1.../s1

InChIKey

WFXLIARBQZLWLZ-INGVNTQCSA-L

Chemical Structure

2D Structure

CAS: 288315-09-3

CID: 146014506

Formula: C63H93CoN13O15P

MW: 1362.4

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1362.4
Hydrogen Bond Donor Count	10
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	26
Exact Mass	1361.598365
Monoisotopic Mass	1361.598365
Topological Polar Surface Area	453 Å²
Heavy Atom Count	93
Formal Charge	0
Complexity	3140
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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AR-V06754-01	Methylcobalamin Impurity 14
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Methylcobalamin (hydrate)

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