20445 <common-name>Hydroxocobalamin acetate</common-name> <description nil="true"/> <cas>22465-48-1</cas> <pubchem-id nil="true"/> <chemical-formula>C64H92CoN13O16P</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-22T06:02:11Z</created-at> <updated-at type="dateTime">2026-04-03T18:00:02Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[Co++].CC(O)=O.[H]C(C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC([O-])=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=C(C)C(C)=C3)[C@]1([H])O</moldb-smiles> <moldb-formula>C64H92CoN13O16P</moldb-formula> <moldb-inchi>InChI=1S/C62H90N13O14P.C2H4O2.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;1-2(3)4;/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,(H,3,4);/q;;+2/p-2/t31?,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1</moldb-inchi> <moldb-inchikey>QHSPIHUMLGFPKX-WYVZQNDMSA-L</moldb-inchikey> <moldb-average-mass type="decimal">1389.422</moldb-average-mass> <moldb-mono-mass type="decimal">1388.585455</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>10128563</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM019340</chemdb-id> <dsstox-id>DTXSID8046901</dsstox-id> <toxcast-id>46901</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00027193</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>479.79000000000013</moldb-polar-surface-area> <moldb-refractivity>430.83759999999967</moldb-refractivity> <moldb-polarizability>133.11613469580362</moldb-polarizability> <moldb-rotatable-bond-count>26</moldb-rotatable-bond-count> <moldb-acceptor-count>23</moldb-acceptor-count> <moldb-donor-count>15</moldb-donor-count> <moldb-pka-strongest-acidic>1.8091777127095998</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge>2</moldb-physiological-charge> <moldb-number-of-rings>8</moldb-number-of-rings> <moldb-alogps-logp>2.68</moldb-alogps-logp> <moldb-alogps-logs>-4.59</moldb-alogps-logs> <moldb-alogps-solubility>3.65e-02 g/l</moldb-alogps-solubility> </compound>