Mrv1652309272007292D          

 10  9  0  0  0  0            999 V2000
 9998.6124 9997.7078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8979 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1831 9997.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4684 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7534 9997.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4684 9998.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3301 9998.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0437 9997.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3301 9998.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6124 9996.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4296

> <DATABASE_NAME>
t3db

> <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_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.321186860931029

> <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

> <T3DB_ID>
T3D4296

> <NAME>
L-Glutamic acid

> <CAS>
56-86-0

> <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; Glutamic acid; 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

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Household Toxin; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

$$$$