Mrv1652310301922242D          

 19 18  0  0  0  0            999 V2000
10009.820510008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.536210008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.249710008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10011.965210008.9496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10012.678710008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.394410008.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10012.678710007.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10011.965210009.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.105010008.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10008.390910008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.676210008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.961110008.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.246410008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.531710008.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.816910008.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.102110008.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.816910009.7744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.531710007.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.820510007.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  2  0  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  8  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  2  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
 14 18  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023239

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H21N3O5/c12-7(10(16)17)3-1-2-6-14-9(15)5-4-8(13)11(18)19/h7-8H,1-6,12-13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1

> <INCHI_KEY>
JPKNLFVGUZRHOB-YUMQZZPRSA-N

> <FORMULA>
C11H21N3O5

> <MOLECULAR_WEIGHT>
275.3015

> <EXACT_MASS>
275.148120797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.482068591447984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-6-[(4S)-4-amino-4-carboxybutanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.96

> <JCHEM_LOGP>
-6.124872556245022

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.5434542312665145

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9415008029820244

> <JCHEM_PKA_STRONGEST_BASIC>
9.733442090281272

> <JCHEM_POLAR_SURFACE_AREA>
155.74

> <JCHEM_REFRACTIVITY>
65.8973

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(6)-L-gamma-glutamyl-L-lysine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023239

> <GENERIC_NAME>
Epsilon-(gamma-Glutamyl)-lysine

$$$$