Mrv0541 02201409422D          

 26 28  0  0  1  0            999 V2000
   11.9747   -6.2619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6023   -6.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -6.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2555   -5.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3340   -6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6821   -7.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5322   -6.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -7.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1121   -5.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0794   -6.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4693   -7.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8769   -6.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1335   -7.2502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1731   -7.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   -6.0019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1070   -6.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4482   -6.7265    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    7.7268   -6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0091   -6.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -6.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5769   -6.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2947   -5.4782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592   -6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5769   -7.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6502   -7.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4319   -7.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
  5  9  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  6  0  0  0
  8 26  1  6  0  0  0
M  END
> <ID>
CHEBI:77028

> <NAME>
L-adenosylselenohomocysteine

> <DEFINITION>
A selenoamino acid that is L-selenomethionine in which the methyl group attached to the selenium is replaced by a 5'-adenosyl group.

> <STAR>
3

> <SYNONYM>
Se-Adenosylselenohomocysteine; Se-Adenosyl-L-selenohomocysteine

> <IUPAC_NAME>
5'-Se-[(3S)-3-amino-3-carboxypropyl]-5'-selenoadenosine

> <FORMULA>
C14H20N6O5Se

> <MASS>
431.31000

> <MONOISOTOPIC_MASS>
432.06604

> <CHARGE>
0

> <SMILES>
N[C@@H](CC[Se]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12)C(O)=O

> <INCHI>
InChI=1S/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1

> <INCHIKEY>
UVSMMLABJBJNGH-WFMPWKQPSA-N

> <REAXYS_REGISTRY_NUMBER>
22733946

> <KEGG_COMPOUND_ACCESSION>
C05692

$$$$