Mrv0541 02231218462D          

 30 30  0  0  1  0            999 V2000
   26.8121  -19.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9226  -17.7797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7957  -14.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0962  -17.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5581  -15.1133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8107  -18.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5266  -23.5548    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   28.2411  -22.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3831  -19.0172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.6207  -15.8277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -22.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5252  -16.5422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -20.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3831  -19.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6687  -17.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3831  -17.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -21.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9541  -17.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6687  -18.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3831  -16.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8121  -21.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2397  -17.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -17.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0976  -18.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7957  -15.8277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8121  -22.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.5252  -17.3672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3831  -15.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8107  -17.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5266  -22.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 28  2  0  0  0  0
  6 29  2  0  0  0  0
  7 30  1  0  0  0  0
  8 30  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  2  0  0  0  0
 25 10  1  1  0  0  0
 26 11  1  1  0  0  0
 27 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 29  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <DATABASE_ID>
BMDB0000851

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCC1=C[N+](C[C@H](O)CC[C@H](N)C([O-])=O)=CC(O)=C1C[C@H](N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O8/c19-12(16(25)26)3-1-9-6-22(7-10(23)2-4-13(20)17(27)28)8-15(24)11(9)5-14(21)18(29)30/h6,8,10,12-14,23H,1-5,7,19-21H2,(H3-,24,25,26,27,28,29,30)/t10-,12+,13+,14+/m1/s1

> <INCHI_KEY>
LCYXYLLJXMAEMT-SAXRGWBVSA-N

> <FORMULA>
C18H28N4O8

> <MOLECULAR_WEIGHT>
428.4369

> <EXACT_MASS>
428.190713892

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
43.11688769808471

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(2R,5S)-5-amino-5-carboxylato-2-hydroxypentyl]-5-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
-3.94

> <JCHEM_LOGP>
-12.788846642216434

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.2430672914447198

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7335180920687812

> <JCHEM_PKA_STRONGEST_BASIC>
9.801660195709378

> <JCHEM_POLAR_SURFACE_AREA>
237.13000000000002

> <JCHEM_REFRACTIVITY>
114.84429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(2R,5S)-5-amino-5-carboxylato-2-hydroxypentyl]-5-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000851

> <GENERIC_NAME>
Pyridinoline

> <SYNONYMS>
(+)-pyridinoline; 1-(2S)-(+)-pyridinoline; 4-((2S)-2-amino-2-carboxyethyl)-1-((2R,5S)-5-amino-5-carboxy-2-hydroxypentyl)-3-((3S)-3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium inner salt; Hydroxylysylpyridinoline; Pyridinoline

$$$$