Mrv1652309042000352D          

 13 12  0  0  0  0            999 V2000
10007.717910008.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.433610007.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.002710007.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.147510008.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.433610007.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.289510008.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.002710007.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.861510007.9011    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.576410007.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.289510009.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.448310007.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.577610008.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.272710007.1859    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00113

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

> <INCHI_KEY>
IXZNKTPIYKDIGG-REOHCLBHSA-N

> <FORMULA>
C4H8NO7P

> <MOLECULAR_WEIGHT>
213.0826

> <EXACT_MASS>
213.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.078641982003894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682953

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.692400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartyl phosphate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00113

> <GENERIC_NAME>
4-Phospho-L-aspartic acid

> <SYNONYMS>
4-phospho-L-aspartate; L-4-aspartyl phosphate; L-aspartyl-4-P; L-aspartyl-4-phosphate; L-aspartyl-b-phosphate; L-aspartyl-beta-phosphate; L-b-aspartyl-P; L-b-aspartyl-phosphate; L-beta-aspartyl-P; L-beta-aspartyl-phosphate

$$$$