Ketcher 10261716552D 1   1.00000     0.00000     0

 27 26  0     1  0            999 V2000
   14.1969  -15.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412  -14.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -15.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6300  -14.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239  -15.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8683  -14.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126  -15.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1569  -14.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7239  -16.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1569  -13.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3012  -15.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3953  -14.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396  -15.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6658  -14.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113  -15.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510  -14.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017  -15.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388  -14.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059  -16.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466  -13.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670  -13.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5235  -13.2415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  5  4  1  0     0  0
  5  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  5  9  1  1     0  0
  9 10  2  0     0  0
  9 11  1  0     0  0
  3 12  2  0     0  0
  2 13  1  6     0  0
  8 14  2  0     0  0
  8 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 16 18  1  1     0  0
 17 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 22 24  2  0     0  0
 21 25  1  6     0  0
 18 26  2  0     0  0
 18 27  1  0     0  0
M  END
> <ID>
CHEBI:138879

> <NAME>
L-alanyl-gamma-D-glutamyl-meso-2,6-diaminoheptanedioate

> <STAR>
2

> <FORMULA>
C15H26N4O8

> <MASS>
390.390

> <MONOISOTOPIC_MASS>
390.17506

> <CHARGE>
0

> <SMILES>
N[C@H](C(N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(O)=O)N)C(=O)O)C(=O)O)=O)C

> <INCHI>
InChI=1S/C15H26N4O8/c1-7(16)12(21)19-10(15(26)27)5-6-11(20)18-9(14(24)25)4-2-3-8(17)13(22)23/h7-10H,2-6,16-17H2,1H3,(H,18,20)(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t7-,8+,9-,10+/m0/s1

> <INCHIKEY>
FMNCPUGORYYCEM-QCLAVDOMSA-N

> <KEGG_COMPOUND_ACCESSION>
C20925

$$$$