Structure #1
  Mrv0541 02241206342D          

 17 16  0  0  0  0            999 V2000
    1.2375   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.0461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.7605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  4  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB003436

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(O)=NC(CCC(=O)OP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)

> <INCHI_KEY>
FCVIHFVSXHOPSW-UHFFFAOYSA-N

> <FORMULA>
C7H12NO8P

> <MOLECULAR_WEIGHT>
269.1458

> <EXACT_MASS>
269.030052877

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
22.14049982029944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1-hydroxyethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-1.446940979243889

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6246987440582705

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.437383979098854

> <JCHEM_PKA_STRONGEST_BASIC>
0.8089194666516233

> <JCHEM_POLAR_SURFACE_AREA>
153.72

> <JCHEM_REFRACTIVITY>
52.4129

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1-hydroxyethylidene)amino]-5-oxo-5-(phosphonooxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23046

> <GENERIC_NAME>
N-Acetyl-5-glutamyl phosphate

$$$$