Mrv1652303062005542D          

 15 14  0  0  1  0            999 V2000
   27.6994  -16.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4149  -16.3531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6994  -17.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1341  -16.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8497  -16.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5650  -16.7640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.2843  -16.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5688  -17.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9998  -16.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2843  -15.6482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9879  -16.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2886  -16.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5941  -16.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8987  -16.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5932  -15.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB031067

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1

> <INCHI_KEY>
GNISQJGXJIDKDJ-YFKPBYRVSA-N

> <FORMULA>
C8H13NO6

> <MOLECULAR_WEIGHT>
219.1919

> <EXACT_MASS>
219.074287153

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.513811131589183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-[(3-carboxypropanoyl)oxy]butanoic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-3.6100642791309556

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.112459497104107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.688067433289202

> <JCHEM_PKA_STRONGEST_BASIC>
9.458196258009957

> <JCHEM_POLAR_SURFACE_AREA>
126.92000000000002

> <JCHEM_REFRACTIVITY>
46.95120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-succinyl-L-homoserine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031067

> <GENERIC_NAME>
O-succinyl-L-homoserine

$$$$