Mrv1533007211515552D          
 
 16 15  0  0  1  0            999 V2000
   16.4825  -11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984  -11.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4825  -12.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7704  -11.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1984  -10.5250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1946  -13.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545  -11.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8688  -10.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5241  -10.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9104  -12.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1946  -13.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226  -13.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9104  -11.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6303  -10.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8571   -9.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3573  -11.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  6  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  7 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006112

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO6/c10-6(8(13)14)3-5(1-2-11)4-7(12)9(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)(H,15,16)/b5-1-,7-4+/t6-/m0/s1

> <INCHI_KEY>
FNEGJFDTWWXQES-QTWONPPNSA-N

> <FORMULA>
C9H11NO6

> <MOLECULAR_WEIGHT>
229.188

> <EXACT_MASS>
229.058637078

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.255432008057028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid

> <ALOGPS_LOGP>
-2.70

> <JCHEM_LOGP>
-3.731616766448521

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.5978935950621818

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7478139645283028

> <JCHEM_PKA_STRONGEST_BASIC>
9.2611084191206

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
54.26670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4Z,6S)-6-amino-2-hydroxy-4-(2-oxoethylidene)hept-2-enedioic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23991

> <GENERIC_NAME>
4-(L-Alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde

$$$$