AQUOCOBALAMIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8S07EB1568

Structure

InChI Key PXSHOILMQGLABY-IVVCUPSUSA-N
Smiles O|[Co+3]|1|2|3|4|[N-]5C6[C@H](CC(N)=O)[C@@](C)(CCC(=O)NCC(C)O[P](O)(=O)OC7C(O)[C@H](O[C@H]7CO)n8cn|1c9cc(C)c(C)cc89)C5=C(C)C%10=N|2C(=CC%11=N|3C(=C(C)C%12=N|4[C@]6(C)[C@@](C)(CC(N)=O)[C@@H]%12CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)C(C)(C)[C@@H]%10CCC(N)=O
InChI
InChI=1S/C62H98N13O14P/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/h23,29-31,34-37,39-41,52-53,56-57,70,73,76,84H,12-22,24-28H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86)/b42-23-,54-32-,55-33-/t29?,30?,31?,34-,35-,36-,37+,39?,40?,41+,52?,53?,56?,57+,59-,60+,61+,62+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H98N13O14P1
Molecular Weight 1279.71
AlogP 9.13
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 18.0
Number of Rotational Bond 26.0
Polar Surface Area 466.9
Heavy Atoms 90.0

Cross References

Resources Reference
CAS NUMBER 13422-52-1
NORMAN SUSDAT
FDA SRS 8S07EB1568
CONTENTS