cob(I)alamin

Chemical Formula:

C₆₂H₈₈N₁₃O₁₄PCO

Molecular Weight:

1329.36 Daltons

Monoisotopic Mass:

1329.5721563439001 Daltons

SMILES:

CC%10(=C(C)C=C9(N8(C%12(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C)(C(CC(N)=O)[CH]%11(C7(C)(C(C)(CC(N)=O)C(CCC(=O)N)C6(C(C)=C5(C(CC(=O)N)(C)C(CCC(N)=O)C4(C=C3(C(C)(C)C(CCC(N)=O)C2(C(C)=C1N([Co----]([N+]=23)([N+]=45)([N+]=67)[N+](=C8)C9=C%10)%11)))))))))C(O)%12))))

InChI:

1S/C62H90N13O14P.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);/q;+1/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1

InChIKey:

OMAOKVYASDIYQG-DSRCUDDDSA-L

Synonyms

cobalamin
B12s

Databases

MetaCyc: COB-I-ALAMIN

BiGG: cbl1

MetaboLights: MTBLC15982

HMDB: HMDB03429

ChemSpider: 4573816

PubChem (CID): 5460183

ChEBI: 15982

KEGG: C00853

CAS: 18534-66-2

Reactome: 3159260

MetaNetX: MNXM91519