NP-MRD: Showing NP-Card for 2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid (NP0282836)

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Record Information

Version

2.0

Created at

2022-09-09 09:49:49 UTC

Updated at

2022-09-09 09:49:49 UTC

NP-MRD ID

NP0282836

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid

Description

SCHEMBL16018850 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. 2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid is found in Methanothermobacter thermautotrophicus. Based on a literature review very few articles have been published on SCHEMBL16018850.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092211492D          

 53 55  0  0  0  0            999 V2000
   20.9999    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8249    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.2999    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8874    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 51 53  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092211492D          

 53 55  0  0  0  0            999 V2000
   20.9999    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5874    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    6.7914    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    7.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8249    5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6499    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0624    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8874    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1249    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624    4.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624    7.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5999    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5999    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124    4.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5999    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0124    3.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8374    3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5999    2.5046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    2.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624    1.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3624    3.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7749    3.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499    6.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3499    8.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    8.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    7.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8749    6.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    6.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6374    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8124    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3999    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    6.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0499    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8749    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6374    4.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1124    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    8.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    9.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 16 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 36 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0282836

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=CC(=O)C=CC2=CC2=C(O)N=C(O)N=C12)C(O)=NC(CCC(O)=NC(CCC(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)

> <INCHI_KEY>
XXFFZHQKSZLLIT-UHFFFAOYSA-N

> <FORMULA>
C29H36N5O18P

> <MOLECULAR_WEIGHT>
773.598

> <EXACT_MASS>
773.179296337

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.35815525471695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-carboxy-4-{[2-({[(5-{2,4-dihydroxy-8-oxo-8H,10H-pyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy](hydroxy)phosphoryl}oxy)-1-hydroxypropylidene]amino}-1-hydroxybutylidene)amino]pentanedioic acid

> <JCHEM_LOGP>
-1.3509909282791936

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9758236296547755

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3794193227662102

> <JCHEM_PKA_STRONGEST_BASIC>
3.4910061969729136

> <JCHEM_POLAR_SURFACE_AREA>
380.08000000000004

> <JCHEM_REFRACTIVITY>
177.11980000000017

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      39.200  15.345   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.430  14.011   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      39.200  12.677   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0      40.740  12.677   0.000  0.00  0.00           P+0
HETATM    5  O   UNK     0      40.740  14.217   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.740  11.137   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      42.280  12.677   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      43.050  11.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.590  11.344   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      45.360  12.677   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      45.360  10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      44.590   8.676   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      46.900  10.010   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      47.670  11.344   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      47.670   8.676   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      49.210   8.676   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      49.980  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.210  11.344   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.980  12.677   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      49.210  14.011   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      51.520  12.677   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.290  11.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      51.520  10.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.290   8.676   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.520   7.343   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      52.290   6.009   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      53.830   6.009   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      51.520   4.675   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      49.980   4.675   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      49.210   3.342   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      49.210   6.009   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      49.980   7.343   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.890  14.011   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      36.120  12.677   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      36.120  15.345   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      34.580  15.345   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.810  14.011   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.270  14.011   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.500  12.677   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      32.270  11.344   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      29.960  12.677   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      29.190  11.344   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      27.650  11.344   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.880  10.010   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.340  10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      24.570   8.676   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.570  11.344   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      29.960  10.010   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      31.500  10.010   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      29.190   8.676   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      33.810  16.678   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      32.270  16.678   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      34.580  18.012   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   32                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   16                                                  
CONECT   33    2   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   51                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   42   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   36   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆N₅O₁₈P

Average Mass

773.5980 Da

Monoisotopic Mass

773.17930 Da

IUPAC Name

2-[(4-carboxy-4-{[2-({[(5-{2,4-dihydroxy-8-oxo-8H,10H-pyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy](hydroxy)phosphoryl}oxy)-1-hydroxypropylidene]amino}-1-hydroxybutylidene)amino]pentanedioic acid

Traditional Name

2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid

CAS Registry Number

Not Available

SMILES

CC(OP(O)(=O)OCC(O)C(O)C(O)CN1C2=CC(=O)C=CC2=CC2=C(O)N=C(O)N=C12)C(O)=NC(CCC(O)=NC(CCC(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,36-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H2,32,33,43,48)

InChI Key

XXFFZHQKSZLLIT-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Methanothermobacter thermautotrophicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Gamma-glutamyl alpha-amino acid
Glutamic acid or derivatives
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Pyridopyrimidine
Quinoline
Pyrido[2,3-d]pyrimidine
Tricarboxylic acid or derivatives
Phosphoethanolamine
Dialkyl phosphate
Pyrimidone
Fatty acyl
Fatty amide
Benzenoid
N-acyl-amine
Alkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Pyridine
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Carboxamide group
Lactam
Cyclic ketone
Urea
Secondary carboxylic acid amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Carboxylic acid
Polyol
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic oxide
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	-1.4	ChemAxon
pKa (Strongest Acidic)	1.38	ChemAxon
pKa (Strongest Basic)	3.49	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	380.08 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	177.12 m³·mol⁻¹	ChemAxon
Polarizability	71.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

944

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid (NP0282836)

MOL for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

3D MOL for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

3D SDF for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

3D-SDF for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

PDB for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

3D PDB for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

SMILES for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

INCHI for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

Structure for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)

3D Structure for NP0282836 (2-({4-carboxy-4-[(2-{[(5-{2,4-dihydroxy-8-oxopyrimido[4,5-b]quinolin-10-yl}-2,3,4-trihydroxypentyl)oxy(hydroxy)phosphoryl]oxy}-1-hydroxypropylidene)amino]-1-hydroxybutylidene}amino)pentanedioic acid)