Mecobalamin

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CAS Number

13422-55-4

Synonyms

Methyl-5,6-dimethylbenzimidazolylcobalamin; Methyl vitamin B12; MeCbl; Methylcobalamin

MDL Number

MFCD00082483

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 (=C (/C7=N/C (=C\C8=N/C (=C (\C4=N5) /C) /[C@H] (C8 (C) C) CCC (=O) N) /[C@H] ([C@]7 (C) CC (=O) N) CCC (=O) N) \C) /[N-]6) CCC (=O) N) (C) CC (=O) N) C) CC (=O) N) C) O.[Co+3]

Molecular Formula

C63H91CoN13O14P

Molecular Weight

1,344.38 g/mol

Shipping Conditions

Cool Pack

Controlled

Chemical Information

CID 10898559

See also: Methylcobalamin (annotation moved to).

CAS Number	13422-55-4
PubChem CID	10898559
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,5Z,7S,10Z,12S,13S,15Z,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-24-id-3-yl]propanoylamino]propan-2-yl phosphate
Molecular Formula	C63H91CoN13O14P
Molecular Weight	1344.4
Topological Polar Surface Area	452
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	26
Heavy Atom Count	92
Formal Charge	0
Complexity	3150

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(=C(/C7=N/C(=C\C8=N/C(=C(\C4=N5)/C)/[C@H](C8(C)C)CCC(=O)N)/[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)\C)/[N-]6)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3]

InChI

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

InChIKey

ZFLASALABLFSNM-WYVZQNDMSA-L

Chemical Structure

2D Structure

CAS: 13422-55-4

CID: 10898559

Formula: C63H91CoN13O14P

MW: 1344.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	1344.4
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	20
Rotatable Bond Count	26
Exact Mass	1343.587800
Monoisotopic Mass	1343.587800
Topological Polar Surface Area	452 Å²
Heavy Atom Count	92
Formal Charge	0
Complexity	3150
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	3
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
RM-M100000-01	Mecobalamin
CS-O-64677	Mecobalamin-d3
TRC-M202801-25MG	Mecobalamin-13CD3

Mecobalamin

Chemical Information

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