Showing Metabocard for cob(II)alamin (BASm0000585)

Not Available
Common NameCob(ii)alamin
DescriptionCob(II)alamin is the product of the reduction catalyzed by microsomal cob(III)alamin reductase (PMID: 8507652 ). It binds to human methionine synthase (PMID: 1744096 ).
Structure
Molecular FormulaC62H89CoN13O14P
Average Mass1330.37700
Monoisotopic Mass1329.57105
IUPAC Name(10S,12R,13S,17R,23R,24R,30S,35S,36S,40S,41S,42R,46R)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2$l^{4},9,19,26,43$l^{4},44$l^{4},45$l^{4}-heptaaza-15$l^{5}-phospha-1-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3(8),4,6,27,29(44),32,34(45),37,39(43)-decaene-1,1,1-tris(ylium)
Traditional Name(10s,12r,13s,17r,23r,24r,30s,35s,36s,40s,41s,42r,46r)-30,35,40-tris(2-carbamoylethyl)-24,36,41-tris(carbamoylmethyl)-15,46-dihydroxy-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,20-dioxo-11,14,16-trioxa-2$l^{4},9,19,26,43$l^{4},44$l^{
CAS Registry Number14463-33-3
SMILESCC1=C2N3[C@@H]4[C@H](CC(N)=O)[C@@]2(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]2[C@@H](O)[C@H](O[C@@H]2CO)n2c[n+](c5cc(C)c(C)cc52)[Co-3]325[N+]3=C1[C@@H](CCC(N)=O)C(C)(C)C3=CC1=[N+]2C(=C(C)C2=[N+]5[C@]4(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]1CCC(N)=O
InChI IdentifierInChI=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;+3/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;/m1./s1
InChI KeyNSLAUEAQDBERRV-DSRCUDDDSA-M
CHEBI IDCHEBI:16304
HMDB IDHMDB0006316
StateSolid
Water SolubilityNot Available
logSNot Available
pKa (Strongest Acidic)Not Available
pKa (Strongest Basic)Not Available
Hydrogen Acceptor Count0
Hydrogen Donor Count0
Polar Surface Area476.41 Ų
Rotatable Bond Count16
Physiological Charge3
Formal Charge3
Refractivity349.57 m³·mol⁻¹
Polarizability135.81

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