Mrv1652309112112512D          

 21 20  0  0  0  0            999 V2000
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252776

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCC(O)=O)C(=O)OCC(O)C(O)C(O)C(O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO9/c12-5(1-2-8(16)17)11(20)21-4-7(15)10(19)9(18)6(14)3-13/h3,5-7,9-10,14-15,18-19H,1-2,4,12H2,(H,16,17)

> <INCHI_KEY>
NQJPQZNYMMPJQU-UHFFFAOYSA-N

> <FORMULA>
C11H19NO9

> <MOLECULAR_WEIGHT>
309.271

> <EXACT_MASS>
309.105981196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.564631030620852

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoic acid

> <ALOGPS_LOGP>
-2.84

> <JCHEM_LOGP>
-6.094544393758891

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.255295538120357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6139045464888144

> <JCHEM_PKA_STRONGEST_BASIC>
7.207791918488628

> <JCHEM_POLAR_SURFACE_AREA>
187.60999999999999

> <JCHEM_REFRACTIVITY>
65.1411

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-oxo-5-[(2,3,4,5-tetrahydroxy-6-oxohexyl)oxy]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0252776

> <GENERIC_NAME>
Glucose-6-glutamic acid

$$$$