Mrv1652305231918202D          

 37 37  0  0  1  0            999 V2000
   20.9863  -10.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4125  -10.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8429   -6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2719  -11.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270  -11.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4139   -6.4427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560  -16.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415  -15.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6994  -11.8053    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.5574   -9.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415   -9.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8429   -8.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9850  -15.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6994  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4139  -10.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9850  -10.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6994   -9.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1284  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2704  -10.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6994  -12.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4139   -8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4139  -11.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9850  -11.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9850  -13.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8429  -10.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560  -10.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4139   -8.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9850  -13.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5574  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8415  -10.1553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2704  -14.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1284   -7.6802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2704  -15.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2719  -10.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270  -10.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1284   -6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560  -15.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 34  2  0  0  0  0
  5 35  2  0  0  0  0
  6 36  2  0  0  0  0
  7 37  1  0  0  0  0
  8 37  2  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 29 10  1  6  0  0  0
 30 11  1  1  0  0  0
 32 12  1  1  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 22  1  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  CHG  1   9   1
M  END
> <DATABASE_ID>
BMDB0000572

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CCCC[N+]1=CC(CC[C@H](N)C(O)=O)=C(CCC[C@H](N)C(O)=O)C(CC[C@H](N)C(O)=O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H39N5O8/c25-17(21(30)31)5-1-2-11-29-12-14(7-9-19(27)23(34)35)16(4-3-6-18(26)22(32)33)15(13-29)8-10-20(28)24(36)37/h12-13,17-20H,1-11,25-28H2,(H3-,30,31,32,33,34,35,36,37)/p+1/t17?,18-,19-,20-/m0/s1

> <INCHI_KEY>
VEVRNHHLCPGNDU-NIVVRJPPSA-O

> <FORMULA>
C24H40N5O8

> <MOLECULAR_WEIGHT>
526.6031

> <EXACT_MASS>
526.287688281

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
56.400035924536816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-(5-amino-5-carboxypentyl)pyridin-1-ium

> <ALOGPS_LOGP>
-4.54

> <JCHEM_LOGP>
-13.232009412345015

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.4880650285794164

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0354433599207225

> <JCHEM_PKA_STRONGEST_BASIC>
10.123594160989553

> <JCHEM_POLAR_SURFACE_AREA>
257.15999999999997

> <JCHEM_REFRACTIVITY>
133.52609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis[(3S)-3-amino-3-carboxypropyl]-4-[(4S)-4-amino-4-carboxybutyl]-1-(5-amino-5-carboxypentyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000572

> <GENERIC_NAME>
Desmosine

> <SYNONYMS>
4-(4-Amino-4-carboxybutyl)-1-(5-amino-5-carboxypentyl)-3,5-bis(3-amino-3-carboxypropyl)pyridinium

$$$$