NP-MRD: Showing NP-Card for Azotochelin (NP0069605)

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Record Information

Version

2.0

Created at

2022-04-28 14:58:38 UTC

Updated at

2022-04-28 14:58:39 UTC

NP-MRD ID

NP0069605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azotochelin

Description

Azotochelin belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Azotochelin is found in Azotobacter vinelandii. Based on a literature review very few articles have been published on Azotochelin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216582D          

 30 31  0  0  1  0            999 V2000
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   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
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   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
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -2.8302    1.3669   -2.0246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445    1.6771   -0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888    2.6740   -0.1115 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444    3.3468   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    2.5642   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2523    1.2490   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    0.6845   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025   -0.7436   -1.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6595   -1.1906   -0.6678 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.2035    0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.7889    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -1.7150    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3319   -2.3601   -0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5921   -2.9127   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -2.8300    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192   -2.1865    2.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1728   -2.1167    3.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749   -1.6336    2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.9896    3.0113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858   -0.7641   -2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -1.0325   -3.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1605   -0.5077   -2.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6701    0.9697   -0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232    0.0602   -1.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3015   -0.6213   -1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0724   -0.4522   -0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6239    0.4421    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3638    0.6589    1.8290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4290    1.1429    0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522    2.0183    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3828    2.9889    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    4.3183    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    3.6286   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3993    2.3603    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4981    3.2286   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    1.3787   -1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9923    0.4967   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    1.3075   -0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    0.6296    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.3286   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.5282   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -2.4515   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047   -3.4053   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -3.2787    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7787   -1.6464    4.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0056   -0.8849    3.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2970   -0.5244   -3.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683   -0.1241   -2.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6363   -1.3278   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0090   -0.9946   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2274    0.1390    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5849    2.2128    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 20  1  0
 20 21  2  0
 20  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 23  1  0
 23 29  2  0
 29 30  1  0
 29 27  1  0
 27 28  1  0
 27 26  2  0
 26 25  1  0
 25 24  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 18  2  0
 18 19  1  0
 18 16  1  0
 16 17  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 24 23  1  0
 13 12  1  0
 22 47  1  0
  8 40  1  1
  7 38  1  0
  7 39  1  0
  6 36  1  0
  6 37  1  0
  5 34  1  0
  5 35  1  0
  4 32  1  0
  4 33  1  0
  3 31  1  0
 30 52  1  0
 28 51  1  0
 26 50  1  0
 25 49  1  0
 24 48  1  0
  9 41  1  0
 19 46  1  0
 17 45  1  0
 15 44  1  0
 14 43  1  0
 13 42  1  0
M  END


  Mrv1652304282216582D          

 30 31  0  0  1  0            999 V2000
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   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
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   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
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  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  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)[C@H](CCCCNC(=O)C1=C(O)C(O)=CC=C1)NC(=O)C1=C(O)C(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1

> <INCHI_KEY>
KQPFLOCEYZIIRD-ZDUSSCGKSA-N

> <FORMULA>
C20H22N2O8

> <MOLECULAR_WEIGHT>
418.402

> <EXACT_MASS>
418.137615676

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39334741894291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2,6-bis[(2,3-dihydroxyphenyl)formamido]hexanoic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.7211687929999995

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.00798014656832

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.108923812657126

> <JCHEM_PKA_STRONGEST_BASIC>
-6.328913961671945

> <JCHEM_POLAR_SURFACE_AREA>
176.42

> <JCHEM_REFRACTIVITY>
105.96169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2,6-bis[(2,3-dihydroxyphenyl)formamido]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       8.002 -12.320   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.004 -12.320   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      20.005 -10.010   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2    6   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30    1                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Value	Source
N,N'-bis(2,3-dihydroxybenzoyl)-L-lysine	MeSH
N,N'-bis(2,3-dihydroxybenzoyl)lysine	MeSH

Chemical Formula

C₂₀H₂₂N₂O₈

Average Mass

418.4020 Da

Monoisotopic Mass

418.13762 Da

IUPAC Name

(2S)-2,6-bis[(2,3-dihydroxyphenyl)formamido]hexanoic acid

Traditional Name

(2S)-2,6-bis[(2,3-dihydroxyphenyl)formamido]hexanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)[C@H](CCCCNC(=O)C1=C(O)C(O)=CC=C1)NC(=O)C1=C(O)C(O)=CC=C1

InChI Identifier

InChI=1S/C20H22N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,23-26H,1-2,7,10H2,(H,21,27)(H,22,28)(H,29,30)/t13-/m0/s1

InChI Key

KQPFLOCEYZIIRD-ZDUSSCGKSA-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
Azotobacter vinelandii	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Hippuric acid
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Salicylamide
Benzoyl
Catechol
Medium-chain fatty acid
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino fatty acid
Hydroxy fatty acid
Phenol
Fatty acyl
Fatty acid
Vinylogous acid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.68	ALOGPS
logP	2.72	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.11	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	176.42 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	105.96 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

Not Available

KNApSAcK ID

C00027914

Chemspider ID

168002

KEGG Compound ID

C06446

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Azotochelin (NP0069605)

MOL for NP0069605 (Azotochelin)

3D MOL for NP0069605 (Azotochelin)

3D SDF for NP0069605 (Azotochelin)

3D-SDF for NP0069605 (Azotochelin)

PDB for NP0069605 (Azotochelin)

3D PDB for NP0069605 (Azotochelin)

SMILES for NP0069605 (Azotochelin)

INCHI for NP0069605 (Azotochelin)

Structure for NP0069605 (Azotochelin)

3D Structure for NP0069605 (Azotochelin)