Mrv0541 02231220432D          

 10  9  0  0  1  0            999 V2000
   11.0637  -10.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3493  -10.3185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6348  -10.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203  -10.3185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2058  -10.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9203   -9.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3493   -9.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637  -11.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4914  -10.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2058  -11.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  4  6  1  1  0  0  0
  2  7  1  1  0  0  0
  8  1  2  0  0  0  0
  9  5  1  0  0  0  0
 10  5  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023970

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-4(5(9)10)1-3(8)2-7/h2-4,8H,1,6H2,(H,9,10)/t3-,4+/m1/s1

> <INCHI_KEY>
XCXUZPXOFFRGGP-DMTCNVIQSA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.130810279312207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.99

> <JCHEM_LOGP>
-4.296244297936337

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.549436865682306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8790602397153457

> <JCHEM_PKA_STRONGEST_BASIC>
8.737168455350945

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
31.810900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-4-hydroxy-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023970

> <GENERIC_NAME>
L-4-Hydroxyglutamate semialdehyde

$$$$