Marvin  07031315012D          

 22 21  0  0  1  0            999 V2000
   13.7963  -13.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0860  -12.7185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7869  -13.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0923  -11.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3684  -13.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4992  -12.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8067  -11.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236  -13.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9378  -12.7198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525  -13.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668  -12.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0816  -13.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7958  -12.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105  -13.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2247  -12.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394  -13.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6537  -12.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9399  -13.9544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530  -13.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7953  -11.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6532  -11.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3794  -11.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
  2  5  1  1  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  2  0  0  0  0
 17 21  2  0  0  0  0
  4 22  1  0  0  0  0
M  END
> <ID>
CHEBI:74509

> <NAME>
Val-FMDP

> <DEFINITION>
A  dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages.

> <STAR>
3

> <IUPAC_NAME>
3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanyl-L-valine; (2S)-2-[(2-amino-3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}propanoyl)amino]-3-methylbutanoic acid

> <FORMULA>
C13H21N3O6

> <MASS>
315.32230

> <MONOISOTOPIC_MASS>
315.14304

> <CHARGE>
0

> <SMILES>
COC(=O)\C=C\C(=O)NCC(N)C(=O)N[C@@H](C(C)C)C(O)=O

> <INCHI>
InChI=1S/C13H21N3O6/c1-7(2)11(13(20)21)16-12(19)8(14)6-15-9(17)4-5-10(18)22-3/h4-5,7-8,11H,6,14H2,1-3H3,(H,15,17)(H,16,19)(H,20,21)/b5-4+/t8?,11-/m0/s1

> <INCHIKEY>
JRYYPGRGZBRRME-FPWJMTENSA-N

> <METACYC_ACCESSION>
CPD0-1911

$$$$