NP-MRD: Showing NP-Card for Pyridinoline (NP0086518)

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Record Information

Version

1.0

Created at

2022-05-11 16:23:05 UTC

Updated at

2022-05-11 16:23:05 UTC

NP-MRD ID

NP0086518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pyridinoline

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221920152D          

 30 30  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
M  CHG  2  22   1  30  -1
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
   -2.7084    3.8266    0.2483 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791    2.7325   -0.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4015    1.4794   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660    0.9740    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.2057    1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    0.0503    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9573   -0.8948    1.6771 N   0  0  0  0  0  4  0  0  0  0  0  0
    2.3206   -0.5744    2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -0.3997    0.8919 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4930   -0.1190    1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7516    0.7079    0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4836    1.1718   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    1.7236   -1.0092 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2769    2.1451   -2.3987 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8924    0.6747   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8467    0.9739    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496   -0.5611   -1.3218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487   -2.1702    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372   -2.4848    1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690   -3.8118    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -1.4982    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -1.9248    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -2.1483   -0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3290   -3.2072   -1.4042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6179   -2.7218   -1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0418   -2.9048   -2.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -3.0522   -0.1361 O   0  0  0  0  0  1  0  0  0  0  0  0
   -4.6253    2.4124    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184    3.0727    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035    1.3803   -0.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970    4.6933   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942    4.0277    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    3.0288   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.7614   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4266    1.7651   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1361    0.7088    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621    1.7951    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    1.0867    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -1.3264    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3205    0.3887    2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3739   -1.3645    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8212   -0.8467    2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5542    1.5756    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    0.3809   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.9806   -1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562    0.3538   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668    2.6207   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2293    2.5902   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4690    1.2896   -2.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4628   -0.8489   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841   -2.9425    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5403   -4.5916    1.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583   -2.8975    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8522   -1.2146    0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -1.3088   -1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -4.1344   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788   -3.1258   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1060    0.9084    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11  9  1  0
  9 10  1  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 28  1  0
 28 30  1  0
 28 29  2  0
  5 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 27  1  0
 25 26  2  0
 21 19  1  0
 19 20  1  0
 19 18  2  0
 13 15  1  0
 15 17  1  0
 15 16  2  0
 18  7  1  0
 14 48  1  0
 14 49  1  0
 13 47  1  1
 12 45  1  0
 12 46  1  0
 11 43  1  0
 11 44  1  0
  9 41  1  6
 10 42  1  0
  8 39  1  0
  8 40  1  0
  6 38  1  0
  4 36  1  0
  4 37  1  0
  3 34  1  0
  3 35  1  0
  2 33  1  6
  1 31  1  0
  1 32  1  0
 30 58  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  6
 24 56  1  0
 24 57  1  0
 20 52  1  0
 18 51  1  0
 17 50  1  0
M  CHG  2   7   1  27  -1
M  END


  Mrv1652305221920152D          

 30 30  0  0  0  0            999 V2000
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  3  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22  6  2  0  0  0  0
 22  7  1  0  0  0  0
 22  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  2  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 17  1  0  0  0  0
 29 18  2  0  0  0  0
 30 18  1  0  0  0  0
M  CHG  2  22   1  30  -1
M  END
> <DATABASE_ID>
NP0086518

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_KEY>
LCYXYLLJXMAEMT-UHFFFAOYSA-N

> <FORMULA>
C18H28N4O8

> <MOLECULAR_WEIGHT>
428.4369

> <EXACT_MASS>
428.190713892

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
43.2331255173831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-hydroxypentyl)-5-hydroxypyridin-1-ium

> <ALOGPS_LOGP>
-3.94

> <JCHEM_LOGP>
-12.79833019778457

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.243055214875806

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7335126618686196

> <JCHEM_PKA_STRONGEST_BASIC>
9.801350247271357

> <JCHEM_POLAR_SURFACE_AREA>
237.12999999999997

> <JCHEM_REFRACTIVITY>
114.84429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-hydroxypentyl)-5-hydroxypyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -4.001   5.390   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0       5.335  12.320   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0       2.667   7.700   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0       0.000   9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       4.001  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O-1
CONECT    1    3    9                                                       
CONECT    2    4   10                                                       
CONECT    3    1   12                                                       
CONECT    4    2   13                                                       
CONECT    5   11   14                                                       
CONECT    6    9   22                                                       
CONECT    7   10   22                                                       
CONECT    8   15   22                                                       
CONECT    9    1    6   11                                                  
CONECT   10    2    7   23                                                  
CONECT   11    5    9   15                                                  
CONECT   12    3   16   19                                                  
CONECT   13    4   17   20                                                  
CONECT   14    5   18   21                                                  
CONECT   15    8   11   24                                                  
CONECT   16   12   25   26                                                  
CONECT   17   13   27   28                                                  
CONECT   18   14   29   30                                                  
CONECT   19   12                                                            
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22    6    7    8                                                  
CONECT   23   10                                                            
CONECT   24   15                                                            
CONECT   25   16                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   18                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₈N₄O₈

Average Mass

428.4369 Da

Monoisotopic Mass

428.19071 Da

IUPAC Name

4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-hydroxypentyl)-5-hydroxypyridin-1-ium

Traditional Name

4-(2-amino-2-carboxyethyl)-3-(3-amino-3-carboxypropyl)-1-(5-amino-5-carboxy-2-hydroxypentyl)-5-hydroxypyridin-1-ium

CAS Registry Number

Not Available

SMILES

NC(CCC(O)C[N+]1=CC(CCC(N)C(O)=O)=C(CC(N)C([O-])=O)C(O)=C1)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)

InChI Key

LCYXYLLJXMAEMT-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Tricarboxylic acid or derivatives
Pyridinolate
Aralkylamine
Pyridine
Pyridinium
Heteroaromatic compound
Amino acid
Secondary alcohol
Carboxylic acid
Azacycle
Organoheterocyclic compound
Alcohol
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.9	ALOGPS
logP	-13	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	0.73	ChemAxon
pKa (Strongest Basic)	9.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	237.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	114.84 m³·mol⁻¹	ChemAxon
Polarizability	43.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010805

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pyridinoline

METLIN ID

Not Available

PubChem Compound

10928089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pyridinoline (NP0086518)

MOL for NP0086518 (Pyridinoline)

3D MOL for NP0086518 (Pyridinoline)

3D SDF for NP0086518 (Pyridinoline)

3D-SDF for NP0086518 (Pyridinoline)

PDB for NP0086518 (Pyridinoline)

3D PDB for NP0086518 (Pyridinoline)

SMILES for NP0086518 (Pyridinoline)

INCHI for NP0086518 (Pyridinoline)

Structure for NP0086518 (Pyridinoline)

3D Structure for NP0086518 (Pyridinoline)