NP-MRD: Showing NP-Card for Promysalin (NP0010455)

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Record Information

Version

2.0

Created at

2021-01-05 19:58:06 UTC

Updated at

2021-07-15 17:06:09 UTC

NP-MRD ID

NP0010455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Promysalin

Provided By

NPAtlas

Description

Promysalin belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Promysalin is found in Pseudomonas putida. Promysalin was first documented in 2011 (PMID: 22035801). Based on a literature review a small amount of articles have been published on Promysalin (PMID: 32608431) (PMID: 32347922) (PMID: 32286041) (PMID: 29801413).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107383D          

 74 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  6
 14 60  1  0
 16 61  1  0
 16 62  1  0
 21 63  1  6
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
 29 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
M  END


  Mrv1652306242107383D          

 74 75  0  0  0  0            999 V2000
    1.1816   -5.0858   -2.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -5.4038   -1.9726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2669   -4.7875   -2.7596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1017   -3.3022   -2.8249 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0992   -2.6255   -1.4725 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9309   -1.1478   -1.7230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9072   -0.3227   -0.4779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1751   -0.4475    0.3359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0241    0.4285    1.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2563    0.3670    2.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4922    0.8244    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3874    2.2582    1.2568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6522    2.6949    0.5470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7583    2.6176    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    4.0832    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    4.4735   -0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905    4.9826    0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -0.4312    0.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375    0.5357    0.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245    1.6552    0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    0.3803    1.4378 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8970    0.1685    2.9135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4917    1.5632    3.2728 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4545    2.4296    2.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1285    1.5567    1.5320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345    1.9502    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    3.0790    1.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    1.2759   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3448   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -0.2844   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    0.0407   -2.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634    0.9628   -1.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    1.5833   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1349    2.4784    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -4.2698   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138   -4.8114   -3.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7960   -6.0321   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3937   -0.6079    2.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1947    2.9528    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    2.3298    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0947   -0.5694    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4509    1.7620    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    1.6918    4.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    2.8133    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    3.2921    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.0578   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -1.0005   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.4533   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9987    3.0576    1.1781 H   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 15 17  2  0  0  0  0
  7 18  1  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  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  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
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 25 21  1  0  0  0  0
 33 28  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
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 21 63  1  6  0  0  0
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 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 31 72  1  0  0  0  0
 32 73  1  0  0  0  0
 34 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-10,14,16,19,21,23,29-30H,2-8,11-13,15,17-18H2,1H3,(H2,27,31)/t19-,21-,23+/m0/s1

> <INCHI_KEY>
WMHMGPUINRVYES-SWCONJRYSA-N

> <FORMULA>
C26H40N2O6

> <MOLECULAR_WEIGHT>
476.614

> <EXACT_MASS>
476.288637016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.221686018286825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,7S)-1-carbamoyl-1-hydroxytridecan-7-yl (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.680599493666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.190609743962384

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.16553796664382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8988814897269641

> <JCHEM_POLAR_SURFACE_AREA>
130.16

> <JCHEM_REFRACTIVITY>
129.65489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S)-1-carbamoyl-1-hydroxytridecan-7-yl (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 75  0  0  0  0  0  0  0  0999 V2000
    1.1816   -5.0858   -2.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -5.4038   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2669   -4.7875   -2.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -3.3022   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992   -2.6255   -1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -1.1478   -1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0241    0.4285    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3874    2.2582    1.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7583    2.6176    1.3672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4870    4.0832    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4917    1.5632    3.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.4296    2.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3345    1.9502    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1947    2.9528    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    2.3298    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    2.0681   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    1.7545    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    5.0298   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    4.1890   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.5387    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.5694    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -0.1243    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    1.7620    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    1.6918    4.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    2.8133    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    3.2921    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.0578   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -1.0005   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.4533   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    1.2168   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    3.0576    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
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 15 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
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 21 22  1  0
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 23 24  1  0
 24 25  1  0
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 26 27  2  0
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 28 29  2  0
 29 30  1  0
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 31 32  1  0
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 33 34  1  0
 25 21  1  0
 33 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
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  7 48  1  6
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 34 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.182  -5.086  -2.625  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.147  -5.404  -1.973  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.267  -4.787  -2.760  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.102  -3.302  -2.825  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.099  -2.626  -1.472  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.931  -1.148  -1.723  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.907  -0.323  -0.478  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.175  -0.448   0.336  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.024   0.429   1.564  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.256   0.367   2.442  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.492   0.824   1.735  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.387   2.258   1.257  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.652   2.695   0.547  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.758   2.618   1.367  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.487   4.083   0.083  0.00  0.00           C+0
HETATM   16  N   UNK     0      -4.412   4.473  -0.786  0.00  0.00           N+0
HETATM   17  O   UNK     0      -6.290   4.983   0.436  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.223  -0.431   0.306  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.137   0.536   0.589  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.925   1.655   0.074  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.343   0.380   1.438  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.897   0.169   2.914  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.492   1.563   3.273  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.454   2.430   2.524  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.128   1.557   1.532  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.335   1.950   0.928  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.852   3.079   1.319  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.111   1.276  -0.084  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.566   0.345  -0.929  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.254  -0.284  -1.968  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.564   0.041  -2.172  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.163   0.963  -1.364  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.456   1.583  -0.325  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.135   2.478   0.423  0.00  0.00           O+0
HETATM   35  H   UNK     0       1.704  -4.270  -2.069  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.014  -4.811  -3.671  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.796  -6.032  -2.592  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.331  -6.506  -1.960  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.158  -5.080  -0.927  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.269  -5.029  -2.307  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.284  -5.236  -3.771  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.195  -3.059  -3.416  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.960  -2.910  -3.447  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.256  -3.062  -0.903  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.021  -2.895  -0.962  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.034  -1.016  -2.355  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.792  -0.848  -2.356  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.916   0.754  -0.836  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.044  -0.008  -0.231  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.383  -1.490   0.642  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.126   0.147   2.157  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.897   1.483   1.249  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.075   1.094   3.279  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.394  -0.608   2.906  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.335   0.799   2.458  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.760   0.156   0.912  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.195   2.953   2.079  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.577   2.330   0.476  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.826   2.068  -0.373  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.227   1.755   1.228  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.545   5.030  -1.642  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.422   4.189  -0.560  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.908  -0.539   1.150  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.095  -0.569   2.969  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.826  -0.124   3.438  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.451   1.762   2.948  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.592   1.692   4.388  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.198   2.813   3.251  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.005   3.292   2.026  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.531   0.058  -0.855  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.767  -1.000  -2.585  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.110  -0.453  -2.992  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.195   1.217  -1.528  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.999   3.058   1.178  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   38   39                                             
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8   18   48                                             
CONECT    8    7    9   49   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   57   58                                             
CONECT   13   12   14   15   59                                             
CONECT   14   13   60                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15   61   62                                                  
CONECT   17   15                                                            
CONECT   18    7   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25   63                                             
CONECT   22   21   23   64   65                                             
CONECT   23   22   24   66   67                                             
CONECT   24   23   25   68   69                                             
CONECT   25   24   26   21                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30   70                                                  
CONECT   30   29   31   71                                                  
CONECT   31   30   32   72                                                  
CONECT   32   31   33   73                                                  
CONECT   33   32   34   28                                                  
CONECT   34   33   74                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   31                                                            
CONECT   73   32                                                            
CONECT   74   34                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  150    0
END

RDKit          3D

74 75  0  0  0  0  0  0  0  0999 V2000
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   -0.1465   -5.4038   -1.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2563    0.3670    2.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4922    0.8244    1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1107    1.2759   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3448   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -0.2844   -1.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1349    2.4784    0.4225 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5769    2.3298    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259    2.0681   -0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2272    1.7545    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5454    5.0298   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    4.1890   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.5387    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0947   -0.5694    2.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265   -0.1243    3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509    1.7620    2.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922    1.6918    4.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    2.8133    3.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    3.2921    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5307    0.0578   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671   -1.0005   -2.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -0.4533   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1949    1.2168   -1.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987    3.0576    1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  7 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 25 21  1  0
 33 28  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  6
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  6
 14 60  1  0
 16 61  1  0
 16 62  1  0
 21 63  1  6
 22 64  1  0
 22 65  1  0
 23 66  1  0
 23 67  1  0
 24 68  1  0
 24 69  1  0
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 30 71  1  0
 31 72  1  0
 32 73  1  0
 34 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-Hydroxy-8-[(2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carbonyloxy]tetradecanimidate	Generator

Chemical Formula

C₂₆H₄₀N₂O₆

Average Mass

476.6140 Da

Monoisotopic Mass

476.28864 Da

IUPAC Name

(1R,7S)-1-carbamoyl-1-hydroxytridecan-7-yl (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate

Traditional Name

(1R,7S)-1-carbamoyl-1-hydroxytridecan-7-yl (2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCC(CCCCCC(O)C(N)=O)OC(=O)[C@@H]1CCCN1C(=O)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C26H40N2O6/c1-2-3-4-6-12-19(13-7-5-8-17-23(30)24(27)31)34-26(33)21-15-11-18-28(21)25(32)20-14-9-10-16-22(20)29/h9-10,14,16,19,21,23,29-30H,2-8,11-13,15,17-18H2,1H3,(H2,27,31)/t19?,21-,23?/m0/s1

InChI Key

WMHMGPUINRVYES-SWCONJRYSA-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
Pseudomonas putida	NPAtlas	22035801

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

Proline or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Salicylic acid or derivatives
Salicylamide
Benzoic acid or derivatives
Benzamide
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine carboxylic acid
N-acylpyrrolidine
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	4.14	ALOGPS
logP	4.68	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.17	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	130.16 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	129.65 m³·mol⁻¹	ChemAxon
Polarizability	53.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024634

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122380159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li W, Estrada-de los Santos P, Matthijs S, Xie GL, Busson R, Cornelis P, Rozenski J, De Mot R: Promysalin, a salicylate-containing Pseudomonas putida antibiotic, promotes surface colonization and selectively targets other Pseudomonas. Chem Biol. 2011 Oct 28;18(10):1320-30. doi: 10.1016/j.chembiol.2011.08.006. [PubMed:22035801 ]
Melander RJ, Basak AK, Melander C: Natural products as inspiration for the development of bacterial antibiofilm agents. Nat Prod Rep. 2020 Nov 1;37(11):1454-1477. doi: 10.1039/d0np00022a. Epub 2020 Jul 1. [PubMed:32608431 ]
Daura-Pich O, Hernandez I, Pinyol-Escala L, Lara JM, Martinez-Servat S, Fernandez C, Lopez-Garcia B: No antibiotic and toxic metabolites produced by the biocontrol agent Pseudomonas putida strain B2017. FEMS Microbiol Lett. 2020 May 1;367(9). pii: 5826813. doi: 10.1093/femsle/fnaa075. [PubMed:32347922 ]
Post SJ, Keohane CE, Rossiter LM, Kaplan AR, Khowsathit J, Matuska K, Karanicolas J, Wuest WM: Target-Based Design of Promysalin Analogues Identifies a New Putative Binding Cleft in Succinate Dehydrogenase. ACS Infect Dis. 2020 Jun 12;6(6):1372-1377. doi: 10.1021/acsinfecdis.0c00024. Epub 2020 Apr 14. [PubMed:32286041 ]
Giglio KM, Keohane CE, Stodghill PV, Steele AD, Fetzer C, Sieber SA, Filiatrault MJ, Wuest WM: Transcriptomic Profiling Suggests That Promysalin Alters the Metabolic Flux, Motility, and Iron Regulation in Pseudomonas putida KT2440. ACS Infect Dis. 2018 Aug 10;4(8):1179-1187. doi: 10.1021/acsinfecdis.8b00041. Epub 2018 Jun 5. [PubMed:29801413 ]

Showing NP-Card for Promysalin (NP0010455)

MOL for NP0010455 (Promysalin)

3D MOL for NP0010455 (Promysalin)

3D SDF for NP0010455 (Promysalin)

3D-SDF for NP0010455 (Promysalin)

PDB for NP0010455 (Promysalin)

3D PDB for NP0010455 (Promysalin)

SMILES for NP0010455 (Promysalin)

INCHI for NP0010455 (Promysalin)

Structure for NP0010455 (Promysalin)

3D Structure for NP0010455 (Promysalin)