methylcob(III)alamin

Chemical Formula:

C₆₃H₉₁N₁₃O₁₄PCO

Molecular Weight:

1344.394 Daltons

Monoisotopic Mass:

1344.5956314402001 Daltons

SMILES:

CC%12(C=C4(C(N3(C%11(OC(CO)C(OP([O-])(=O)OC(C)CNC(=O)CCC1(C(CC(N)=O)[CH]2(C8(C)(C(C)(CC(N)=O)C(CCC(=O)N)C7(C(C)=C%10(C(CC(=O)N)(C(CCC(N)=O)C9(C=C6(C(C)(C)C(CCC(N)=O)C5(C(C)=C1N2[Co---]([N+](=C3)4)(C)([N+]=56)([N+]=78)[N+]=9%10))))C)))))(C))C(O)%11)))=CC(C)=%12))

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

Synonyms

mecobalamin
cobametin
vancomin
algobaz
cobamet
methyl cobalamine
methylcobalamin

Databases

MetaCyc: CPD-9037

PubChem (CID): 71306319

MetaboLights: MTBLC28115

HMDB: HMDB02274

DRUGBANK: DB03614

ChEBI: 28115

KEGG: C06453

MetaNetX: MNXM12258

CAS: 13422-55-4

PupChem (SID): 8686

NIKKAJI: J1.706.550E