Mrv0541 08061411582D          

 31 30  0  0  0  0            999 V2000
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    1.3992   -5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -4.7853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -6.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6847   -6.8477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -5.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -6.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -5.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -6.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846   -1.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5973   -4.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4588   -4.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -4.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3939   -2.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8830   -3.1432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6798   -4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023   -7.2701    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 27 10  2  0  0  0  0
 26 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 28 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 29 22  2  0  0  0  0
 24 23  1  0  0  0  0
  8 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 30  1  0  0  0  0
  5 31  1  0  0  0  0
M  END
> <ID>
CHEBI:82634

> <NAME>
(7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid peptidyl-aspartate ester

> <DEFINITION>
A carboxylic ester resulting from the formal condensation of the alcoholic hydroxy group of (7Z)-14-hydroxy-10,13-dioxoheptadec-7-enoic acid with the free carboxy group of a peptidyl aspartate.

> <STAR>
3

> <SYNONYM>
cis-14-hydroxy-10,13-dioxoheptadec-7-enoic acid peptidyl-aspartate ester

> <FORMULA>
C21H31NO7

> <MASS>
409.47330

> <MONOISOTOPIC_MASS>
409.21005

> <CHARGE>
0

> <SMILES>
CCCC(OC(=O)C[C@H](N-*)C(-*)=O)C(=O)CCC(=O)C\C=C/CCCCCC(O)=O

> <PUBMED_CITATION>
11435437

$$$$