142
  Mrv0541 02231214282D          

 10  9  0  0  1  0            999 V2000
    4.5079    0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  7  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB00148

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1

> <INCHI_KEY>
WHUUTDBJXJRKMK-VKHMYHEASA-N

> <FORMULA>
C5H9NO4

> <MOLECULAR_WEIGHT>
147.1293

> <EXACT_MASS>
147.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
13.3211868607686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopentanedioic acid

> <ALOGPS_LOGP>
-3.54

> <JCHEM_LOGP>
-3.241447075983049

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.27124634014693

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8777772810395925

> <JCHEM_PKA_STRONGEST_BASIC>
9.536217151721162

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
31.287699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-glutamic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB00148

> <GENERIC_NAME>
L-Glutamic acid

> <SYNONYMS>
(2S)-2-Aminopentanedioate; (2S)-2-Aminopentanedioic acid; (S)-(+)-Glutamate; (S)-(+)-Glutamic acid; (S)-2-Aminopentanedioate; (S)-2-Aminopentanedioic acid; (S)-Glutamate; (S)-Glutamic acid; 1-Amino-propane-1,3-dicarboxylate; 1-Amino-propane-1,3-dicarboxylic acid; 1-Aminopropane-1,3-dicarboxylate; 1-Aminopropane-1,3-dicarboxylic acid; 2-Aminoglutarate; 2-Aminoglutaric acid; 2-Aminopentanedioate; 2-Aminopentanedioic acid; a-Aminoglutarate; a-Aminoglutaric acid; a-Glutamate; a-Glutamic acid; Aciglut; alpha-Aminoglutarate; alpha-Aminoglutaric acid; alpha-Glutamate; alpha-Glutamic acid; Aminoglutarate; Aminoglutaric acid; E; Glt; Glu; Glusate; Glut; Glutacid; Glutamicol; Glutamidex; Glutaminate; Glutaminic acid; Glutaminol; Glutaton; L-(+)-Glutamate; L-(+)-Glutamic acid; L-a-Aminoglutarate; L-a-Aminoglutaric acid; L-alpha-Aminoglutarate; L-alpha-Aminoglutaric acid; L-Glu; L-Glutamate; L-Glutaminate; L-Glutaminic acid

$$$$
