HYDROXOCOBALAMIN ACETATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
UNII S535M27N3Q
EPA CompTox DTXSID8046901

Structure

InChI Key QHSPIHUMLGFPKX-WYVZQNDMSA-L
Smiles [Co++].CC(=O)[OH-].CC(CNC(=O)CC[C@]1(C)C(CC(=O)N)C2[N--]/C/1=C(/C)C1=N/C(=CC3=N/C(=C(/C)C4=N[C@]2(C)[C@@](C)(CC(=O)N)[C@@H]4CCC(=O)N)/[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)N)/C(C)(C)C1CCC(=O)N)OP(=O)([O-])O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]1O)n1cnc2c1cc(C)c(C)c2
InChI
InChI=1S/C62H91N13O14P/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,12-19,22,24-27,73H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/t31-,34-,35-,36-,37-,41-,52-,53-,56+,57-,59+,60-,61-,62-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H91N13O14P1
Molecular Weight 1272.65
AlogP 8.97
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 26.0
Polar Surface Area 475.77
Heavy Atoms 90.0

Cross References

Resources Reference
CAS NUMBER 22465-48-1
NORMAN SUSDAT
FDA SRS S535M27N3Q
ChemSpider 10128563.0
CONTENTS