Terminology Service for NFDI4Health
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methylcobalamin

Go to external page http://purl.obolibrary.org/obo/CHEBI_28115

Term info

Label

methylcobalamin

Synonyms
  • Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide
  • Methylcobalamin
  • methylcobalamin
database cross reference
Subsets

3_STAR

IUPAC NAME
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide [ IUPAC ]

charge

0

formula

C63H91CoN13O14P

has alternative id

CHEBI:48831, CHEBI:6869, CHEBI:25291

has obo namespace

chebi_ontology

has related synonym

CO-METHYLCOBALAMIN, mecobalamin, MeCbl, methylcob(III)alamin

id

CHEBI:28115

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;;+2/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1

inchikey

JEWJRMKHSMTXPP-WZHZPDAFSA-L

mass

1344.38230

monoisotopicmass

1343.58780

smiles

[H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@H]4[C@@H](O)[C@H](O[C@@H]4CO)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O