Mrv1652303062020152D          

 11 10  0  0  0  0            999 V2000
 9999.2842 9999.7990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.998910000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9999.7990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.431410000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1451 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.431410001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7136 9998.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510000.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8548 9999.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.569510001.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2842 9998.9737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00719

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO5/c6-2(4(8)9)1-3(7)5(10)11/h2-3,7H,1,6H2,(H,8,9)(H,10,11)/t2-,3+/m0/s1

> <INCHI_KEY>
HBDWQSHEVMSFGY-STHAYSLISA-N

> <FORMULA>
C5H9NO5

> <MOLECULAR_WEIGHT>
163.1287

> <EXACT_MASS>
163.048072403

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.014612264842874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-2-amino-4-hydroxypentanedioic acid

> <ALOGPS_LOGP>
-3.67

> <JCHEM_LOGP>
-4.246000214409296

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.611738188377349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6839758422188136

> <JCHEM_PKA_STRONGEST_BASIC>
9.160931011999752

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000001

> <JCHEM_REFRACTIVITY>
32.7363

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-2-amino-4-hydroxypentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00719

> <GENERIC_NAME>
erythro-4-hydroxy-L-glutamic acid

> <SYNONYMS>
(2S,4R)-2-amino-4-hydroxypentanedioic acid; L-erythro-4-hydroxyglutamic acid

$$$$