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Details

Stereochemistry EPIMERIC
Molecular Formula C62H89CoN13O15P.HO
Molecular Weight 1363.3625
Optical Activity UNSPECIFIED
Defined Stereocenters 13 / 14
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of AQUACOBALAMIN

SMILES

[OH-].C[C@@H]1CNC(=O)CC[C@]2(C)[C@@H](CC(N)=O)C3[N-]4C2=C(C)C5=[N]6C(=CC7=[N]8C(=C(C)C9=[N]([C@]3(C)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)[Co+3]468(O)[N]%10=C[N@@]([C@H]%11O[C@H](CO)[C@@H](OP([O-])(=O)O1)[C@H]%11O)C%12=C%10C=C(C)C(C)=C%12)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O

InChI

InChIKey=CDMWPHIGTNJOQY-FBTIOKFQSA-J
InChI=1S/C62H90N13O14P.Co.2H2O/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);;2*1H2/q;+4;;/p-4/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;;/m1.../s1

HIDE SMILES / InChI

Approval Year

Unknown
139594
Name Type Language
AQUACOBALAMIN
MI  
Common Name English
AQUOCOBALAMIN
Common Name English
COBINAMIDE, CO-AQUA-, DIHYDROGEN PHOSPHATE (ESTER), INNER SALT, 3'-ESTER WITH (5,6-DIMETHYL-1-.ALPHA.-D-RIBOFURANOSYL-1H-BENZIMIDAZOLE-.KAPPA.N3), ION(1+), HYDROXIDE (1:1)
Systematic Name English
AQUOCOBALAMINE
Common Name English
HYDROXOCOBALAMIN HYDRATE [WHO-IP]
Common Name English
AQUACOBALAMIN [MI]
Common Name English
VITAMIN B12B
Common Name English
AQUOCOBALAMIN HYDROXIDE
Common Name English
HYDROXOCOBALAMINUM HYDRATE [WHO-IP LATIN]
Common Name English
Classification Tree Code System Code
LOINC 1888-7
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
Code System Code Type Description
MERCK INDEX
m6116
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
PRIMARY
FDA UNII
8S07EB1568
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
PRIMARY
CAS
13422-52-1
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
PRIMARY
WHO INTERNATIONAL PHARMACOPEIA
AQUACOBALAMIN
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
PRIMARY Description: Dark red crystals or a red, crystalline powder; odourless. Solubility: Sparingly soluble in water and ethanol (~750 g/l) TS; practically insoluble in acetone RCategory: Antianaemia drug. Storage: Hydroxocobalamin should be kept in a tightly closed container, protected from light and stored at a temperature between 2? and 8?C.Labelling: The designation on the container should state whether the substance is in the anhydrous or hydrated form. Additional information: In aqueous solution, Hydroxocobalamin exists as hydroxocobamide in equilibrium with the hydrated ionic form. The anhydrous form of Hydroxocobalamin is very hygroscopic. Even in the absence of light, it is gradually degraded on exposure to a humid atmosphere, the decomposition being faster at higher temperatures.
ECHA (EC/EINECS)
236-534-8
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
PRIMARY
CHEBI
15852
Created by admin on Sat Dec 16 08:50:37 GMT 2023 , Edited by admin on Sat Dec 16 08:50:37 GMT 2023
PRIMARY
SUBSTANCE RECORD
Structure of AQUACOBALAMIN
NIH
NCATS
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