aquacobalamin

Chemical Formula:

C₆₂H₉₀N₁₃O₁₅PCO

Molecular Weight:

1347.375 Daltons

Monoisotopic Mass:

1347.5827210302002 Daltons

SMILES:

CC4(=C(C)C=C3(N2(C%12(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C)(C(CC(=O)N)[CH]%11(C8(C)(C(C)(CC(N)=O)C(CCC(=O)N)C7(C(C)=C%10(C(CC(=O)N)(C)C(CCC(=O)N)C9(C=C6(C(C)(C)C(CCC(=O)N)C5(C(C)=C1N([Co---]([N+](=C2)C3=C4)([OH2+])([N+]=56)([N+]=78)[N+]=9%10)%11)))))))))C(O)%12))))

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

InChIKey:

YOZNUFWCRFCGIH-WZHZPDAFSA-L

Synonyms

aquacob(III)alamin
B12b

Databases

MetaCyc: AQUACOBIIIALAMIN

PubChem (CID): 70678529

MetaboLights: MTBLC15852

HMDB: HMDB03458

ChEBI: 15852

KEGG: C00992