Mrv0541 02241220262D          

 37 37  0  0  0  0            999 V2000
    1.0308   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.1654    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1133    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133   -2.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -0.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    0.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557    1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1133   -2.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156   -2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2581   -2.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    1.0721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1757    2.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -3.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032   -1.4845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1133    3.5469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5156    2.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581   -2.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8557   -3.4644    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  2  0  0  0  0
 10 37  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  2  0  0  0  0
M  CHG  2   4   1  37  -1
M  END
> <DATABASE_ID>
FDB000467

> <DATABASE_NAME>
foodb

> <SMILES>
NC(CCCC1=[N+](CCCCC(N)C([O-])=O)C=C(CCC(N)C(O)=O)C=C1CCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39N5O8/c25-16(21(30)31)4-1-2-11-29-13-14(7-9-18(27)23(34)35)12-15(8-10-19(28)24(36)37)20(29)6-3-5-17(26)22(32)33/h12-13,16-19H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)

> <INCHI_KEY>
RGXCTRIQQODGIZ-UHFFFAOYSA-N

> <FORMULA>
C24H39N5O8

> <MOLECULAR_WEIGHT>
525.5952

> <EXACT_MASS>
525.279863249

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
56.24387981682703

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(3-amino-3-carboxypropyl)-2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxylatopentyl)pyridin-1-ium

> <ALOGPS_LOGP>
-4.24

> <JCHEM_LOGP>
-13.823956962703773

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.4817920282861223

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0397294744455632

> <JCHEM_PKA_STRONGEST_BASIC>
10.123567041622112

> <JCHEM_POLAR_SURFACE_AREA>
259.99

> <JCHEM_REFRACTIVITY>
144.1889

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(3-amino-3-carboxypropyl)-2-(4-amino-4-carboxybutyl)-1-(5-amino-5-carboxylatopentyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000467

> <GENERIC_NAME>
Isodesmosine

$$$$