Marvin  04250716192D          
 
 21 21  0  0  1  0            999 V2000
    1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247   -0.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1557    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.6376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  1  0  0  0
  3  5  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  7  1  0  0  0  0
  2 21  2  0  0  0  0
  8  4  1  0  0  0  0
 16  8  1  0  0  0  0
 20  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 16 15  1  0  0  0  0
 20 15  1  0  0  0  0
 16 18  1  1  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:38160

> <NAME>
3''-deamino-3''-oxonicotianamine

> <STAR>
3

> <IUPAC_NAME>
(2S)-1-{(3S)-3-carboxy-3-[(3-carboxy-3-oxopropyl)amino]propyl}azetidine-2-carboxylic acid

> <FORMULA>
C12H18N2O7

> <MASS>
302.28060

> <MONOISOTOPIC_MASS>
302.11140

> <CHARGE>
0

> <SMILES>
OC(=O)[C@H](CCN1CC[C@H]1C(O)=O)NCCC(=O)C(O)=O

> <INCHI>
InChI=1S/C12H18N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-8,13H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-/m0/s1

> <INCHIKEY>
PSBHIGYNXQIUQY-YUMQZZPRSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
7825879

> <KEGG_COMPOUND_ACCESSION>
C15486

$$$$