Deoxypyridinoline .mol
  Mrv1652305231918162D          

 29 29  0  0  0  0            999 V2000
   -0.6188   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.4289    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6187    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5063   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3313   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5063   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0938   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9187   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0313    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  1  0  0  0
  2  8  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
  6 15  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  1  0  0  0
  3 24  1  0  0  0  0
M  CHG  2   6   1  13  -1
M  END
> <DATABASE_ID>
BMDB0000569

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O7/c19-12(16(24)25)3-1-2-6-22-8-10(4-5-13(20)17(26)27)11(15(23)9-22)7-14(21)18(28)29/h8-9,12-14H,1-7,19-21H2,(H3-,23,24,25,26,27,28,29)/t12-,13-,14-/m0/s1

> <INCHI_KEY>
ZAHDXEIQWWLQQL-IHRRRGAJSA-N

> <FORMULA>
C18H28N4O7

> <MOLECULAR_WEIGHT>
412.4375

> <EXACT_MASS>
412.19579927

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.079922669538455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
-4.14

> <JCHEM_LOGP>
-11.722665819440643

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.3458787734050337

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8331738130210695

> <JCHEM_PKA_STRONGEST_BASIC>
9.904996540658768

> <JCHEM_POLAR_SURFACE_AREA>
216.89999999999998

> <JCHEM_REFRACTIVITY>
113.48279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-amino-2-carboxyethyl]-3-[(3S)-3-amino-3-carboxypropyl]-1-[(5S)-5-amino-5-carboxypentyl]-5-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000569

> <GENERIC_NAME>
Deoxypyridinoline

> <SYNONYMS>
4-(2-amino-2-carboxyethyl)-1-(5-amino-5-carboxypentyl)-3-(3-amino-3-carboxypropyl)-5-hydroxy-Pyridinium  inner salt stereoisomer; deoxipyridinoline; deoxy-pyridinoline; deoxypiridinoline; deoxypirydynoline; deoxypyridinolone; deoxypyridoline; desoxypyridinoline; Lysylpyridinoline; N-(5-Amino-5-carboxypentyl)-3-hydroxy-4-(2-amino-2-carboxyethyl)-5-(3-amino-3-carboxypropyl)pyridine

$$$$