Mrv1652309042000322D          

 17 16  0  0  0  0            999 V2000
10002.070910001.0357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.356210001.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.070910000.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.785810001.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.643310001.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7858 9999.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.500610001.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.785810002.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.929810001.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.500610000.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.7858 9998.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.216210001.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.929810002.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.502610001.4478    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.915610002.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.786910001.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.091710002.1626    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  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00047

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(=O)N[C@@H](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)/t5-/m0/s1

> <INCHI_KEY>
FCVIHFVSXHOPSW-YFKPBYRVSA-N

> <FORMULA>
C7H12NO8P

> <MOLECULAR_WEIGHT>
269.1458

> <EXACT_MASS>
269.030052877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.947659100936963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.766880562333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.564886066603254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2321518301617242

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8012284694004794

> <JCHEM_POLAR_SURFACE_AREA>
150.23000000000002

> <JCHEM_REFRACTIVITY>
51.89120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00047

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

> <SYNONYMS>
(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoate; (2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid; N-acetyl-5-glutamyl phosphate; N-Acetyl-5-glutamyl phosphoric acid; N-acetyl-5-oxo-5-(phosphonooxy)-L-norvaline; N-acetyl-gamma-l-glutamyl phosphate; N-acetyl-L-glutamate 5-phosphate; N-Acetyl-L-glutamic acid 5-phosphoric acid; N-Acetyl-L-glutamyl 5-phosphoric acid

$$$$