chempirical

Hydroxocobalamin

C62H89CoN13O15PCAS 13422-51-01346.38 g/mol

Open in Covalent MOL file
NNNHNOHNOPOOHOHOON+HNOHNHO−NH2OHNO−NH2ONHO−NHO−H2OCo3+
AlcoholAlkeneEtherIminePhosphateSecondary amine

Properties

Molecular formula
C62H89CoN13O15P
Molar mass
1346.38 g/mol
Exact mass
1345.5671 Da
Melting point
above 300 °C
logP
4.10Crippen estimate
Polar surface area
514.1 Ų
H-bond donors / acceptors
14 / 21
Rotatable bonds
26

Identifiers

CAS number
13422-51-0
SMILES
CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(CO)OC([n+]6c[nH]c7cc(C)c(C)cc76)C1O)C5CC(=N)[O-])C(C)(CC(=N)O)C4CCC(=N)[O-])C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C2CCC(=N)[O-].O.[Co+3]
InChIKey
YOZNUFWCRFCGIH-UHFFFAOYSA-K
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

45 names · show all
  • Cobinamide, Co-hydroxy-, f-(dihydrogen phosphate), inner salt, 3′-ester with (5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole-κN3)
  • Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole
  • Cobinamide, dihydroxide, dihydrogen phosphate (ester), mono(inner salt), 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosyl-1H-benzimidazole
  • Vitamin B12a
  • Hydroxycobalamin
  • Hydroxycobalamine
  • Hydroxocobalamine
  • Vibeden
  • Cobinamide hydroxide phosphate 3′-ester with 5,6-dimethyl-1-α-D-ribofuranosylbenzimidazole inner salt
  • α-(5,6-Dimethylbenzimidazolyl)hydroxocobamide
  • Hydroxocobemine
  • Alpha cobione
  • Axlon
  • Ciplamin H
  • Cobalex
  • Docclan
  • Docevita
  • Duradoce
  • Duralta-12
  • Hydrogrisevit
  • Hydrovit
  • Hyxobamine
  • Idrogrisevit
  • neo-Cytamen
  • neo-Macrabin
  • neo-Rojamin
  • OH-Duphar
  • Oxobemin
  • AlphaRedisol
  • Vitadurin
  • Primabalt RP
  • Hydroxy vitamin B12
  • Cobalamin, hydroxo-
  • Hydrocobalamin
  • Redisol H
  • Docelan
  • Codroxomin
  • Ducobee hy
  • Droxomin
  • Cobalin H
  • Sytobex H
  • neo-Betalin 12
  • Megamilbedoce
  • Cyanokit
  • Depovit B12

Work with Hydroxocobalamin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hydroxocobalamin hydrochloride58288-50-998 % similar Acetatocobalamin22465-48-194 % similar Methylcobalamin13422-55-493 % similar Extrinsic factor68-19-991 % similar Coenzyme B1213870-90-179 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook