loading...| Preferred Name |
mecobalamin |
|
| Synonyms |
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide methylcobalamin Methylcobalamin CO-METHYLCOBALAMIN mecobalamin methylcob(III)alamin MeCbl |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_28115 |
|
| charge |
0 |
|
| database_cross_reference |
CAS:13422-55-4 DrugBank:DB03614 KEGG:D03246 PDBeChem:COB KEGG:C06453 COMe:MOL000085 Gmelin:124528 |
|
| formula |
C63H91CoN13O14P |
|
| has role | ||
| has_alternative_id |
CHEBI:25291 CHEBI:48831 CHEBI:6869 |
|
| has_exact_synonym |
Coalpha-[alpha-(5,6-dimethylbenzimidazolyl)]-Cobeta-methylcobamide methylcobalamin Methylcobalamin |
|
| has_obo_namespace |
chebi_ontology |
|
| has_related_synonym |
CO-METHYLCOBALAMIN mecobalamin methylcob(III)alamin MeCbl |
|
| has_RxCUI |
29421 |
|
| id |
CHEBI:28115 |
|
| in_subset | ||
| 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 |
|
| label |
mecobalamin methylcobalamin |
|
| mass |
1344.38230 |
|
| monoisotopicmass |
1343.58780 |
|
| notation |
CHEBI:28115 |
|
| prefLabel |
mecobalamin |
|
| 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 |
|
| subClassOf |