adenosylcobalamin

Chemical Formula:

C₇₂H₁₀₀N₁₈O₁₇PCO

Molecular Weight:

1579.596 Daltons

Monoisotopic Mass:

1579.6661706214002 Daltons

SMILES:

CC%15(C=C%13(C(N%12(C%14(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)C2(C4(C)(C(C)(CC(N)=O)C(CCC(=O)N)C3(C(C)=C6(C(CC(=O)N)(C(CCC(N)=O)C5(C=C8(C(C)(C)C(CCC(N)=O)C7(C(C)=C1N2[Co---]([N+]=34)([N+]=56)([N+]=78)(CC9(C(C(O)C(O9)N%10(C=NC%11(C%10=NC=NC=%11N)))O))[N+](=C%12)%13))))C)))))(C))C(O)%14)))=CC(C)=%15))

InChI:

1S/C62H90N13O14P.C10H12N5O3.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;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/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);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t31-,34+,35+,36+,37-,41+,52+,53+,56+,57-,59-,60-,61-,62-;4-,6-,7-,10-;/m01./s1

InChIKey:

ZIHHMGTYZOSFRC-YGHJOQEPSA-L

Synonyms

coenzyme B₁₂
cobamide coenzyme
deoxyadenosylcobalamin
cobamamide
vitamin B₁₂
cobamamid
5,6-dimethylbenzimidazolyl-5-deoxyadenosyl-cobamide
(5'-deoxy-5'-adenosyl)cobamide coenzyme
(5,6-dimethylbenzimidazolyl)cobamide coenzyme
5'-deoxy-5'-adenosylcobalamin
5'-deoxyadenosyl vitamin B12
5'-deoxyadenosyl-5,6-dimethylbenzimidazolylcobamide
5'-deoxyadenosylcobalamin
5,6-dimethylbenzimidazolyl-Co-5'-deoxyadenosylcobamide
calomide
cobalamin coenzyme
dibencozide
funacomide
adenosylcob(III)alamin

Databases

MetaCyc: ADENOSYLCOBALAMIN

BiGG: adocbl

PubChem (CID): 91820207

MetaboLights: MTBLC18408

HMDB: HMDB02086

ChEBI: 18408

KEGG: C00194

CAS: 13870-90-1

Reactome: 3159297

Seed: cpd00166

MetaNetX: MNXM90703