Marvin  08120816092D          

 27 26  0  0  0  0            999 V2000
    5.7158   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    1.0405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 23  2  2  0  0  0  0
  3 24  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  5  1  0  0  0  0
  3  9  1  0  0  0  0
 22  9  2  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12 27  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 14  1  0  0  0  0
 12 18  1  0  0  0  0
 25 18  2  0  0  0  0
  4 19  1  0  0  0  0
 26 19  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <ID>
CHEBI:50431

> <NAME>
pre-putrebactin

> <STAR>
3

> <IUPAC_NAME>
4-{[4-({4-[(4-aminobutyl)(hydroxy)amino]-4-oxobutanoyl}amino)butyl](hydroxy)amino}-4-oxobutanoic acid

> <FORMULA>
C16H30N4O7

> <MASS>
390.43216

> <MONOISOTOPIC_MASS>
390.21145

> <CHARGE>
0

> <SMILES>
NCCCCN(O)C(=O)CCC(=O)NCCCCN(O)C(=O)CCC(O)=O

> <INCHI>
InChI=1S/C16H30N4O7/c17-9-1-3-11-19(26)14(22)6-5-13(21)18-10-2-4-12-20(27)15(23)7-8-16(24)25/h26-27H,1-12,17H2,(H,18,21)(H,24,25)

> <INCHIKEY>
MMTPETIUERTJQL-UHFFFAOYSA-N

> <METACYC_ACCESSION>
CPD-11965

> <PUBMED_CITATION>
18630910

$$$$