MiMeDB: Showing metabocard for Pseudomonine (MMDBc0014314)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:22:50 UTC

Update Date

2024-04-30 19:34:52 UTC

Metabolite ID

MMDBc0014314

Metabolite Identification

Common Name

Pseudomonine

Description

Pseudomonine belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Pseudomonine has been detected, but not quantified in, fishes. This could make pseudomonine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pseudomonine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0041438
     RDKit          3D
Pseudomonine
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7149    1.8730    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7615    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    2.4072    1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    2.1624    0.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.5222    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.0368    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.7393    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -1.2295    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8868    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8414   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.1332   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.5964   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    2.9799   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    2.4537    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    1.1138   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.6889   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5505   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -0.7261   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.7142   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.0602   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -3.4802   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.5351   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.1573   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.3363   -2.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.8539    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.7025    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.3030    3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    3.8391    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.7189    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    1.9392    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.3600    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.1672   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.0855    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -2.3783    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -2.3114   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    3.1956   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.3929    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.3966    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -3.8016    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -4.5352   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -2.8275   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    0.6117   -2.9653 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14  2  1  0
 23 18  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END


  Mrv0541 02241216312D          

 24 26  0  0  0  0            999 V2000
    0.5358    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5366   -0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8571   -0.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536    2.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703    0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5267    0.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8669    0.8661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -0.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -1.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -3.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -2.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241   -1.1142    0.0000 N   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
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014314

> <DATABASE_NAME>
MIME

> <SMILES>
CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)

> <INCHI_KEY>
XYEWTJQWOJBDBL-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O4

> <MOLECULAR_WEIGHT>
330.3385

> <EXACT_MASS>
330.132805084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.05635691698619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.8994441267196494

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.372917823643537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.192083042767088

> <JCHEM_PKA_STRONGEST_BASIC>
6.538070901227551

> <JCHEM_POLAR_SURFACE_AREA>
107.55

> <JCHEM_REFRACTIVITY>
85.00410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041438
     RDKit          3D
Pseudomonine
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7149    1.8730    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7615    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    2.4072    1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    2.1624    0.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.5222    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.0368    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.7393    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -1.2295    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8868    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8414   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.1332   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.5964   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    2.9799   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    2.4537    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    1.1138   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.6889   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5505   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -0.7261   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.7142   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.0602   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -3.4802   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.5351   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.1573   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.3363   -2.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.8539    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.7025    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.3030    3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    3.8391    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.7189    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    1.9392    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.3600    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.1672   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.0855    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -2.3783    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -2.3114   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    3.1956   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.3929    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.3966    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -3.8016    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -4.5352   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -2.8275   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    0.6117   -2.9653 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14  2  1  0
 23 18  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       1.000   1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.386   0.693   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.002  -0.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.542  -0.538   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.467  -1.772   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -3.158   5.470   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.772   6.086   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.847   4.853   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.772   3.621   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.158   3.928   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.391   3.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.238   1.463   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.850   0.847   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      -1.618   1.617   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.233  -0.847   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.309  -2.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.080  -3.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.620  -3.467   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.391  -4.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.620  -6.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.080  -6.086   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.309  -4.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.232  -4.853   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      -0.232  -2.080   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4   24                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4                                                            
CONECT    6    7   10                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    6    9   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13    4   12   14                                                  
CONECT   14    2   13                                                       
CONECT   15   16                                                            
CONECT   16   15   17   24                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   17   21   23                                                  
CONECT   23   22                                                            
CONECT   24    3   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0041438
HETATM    1  C1  UNL     1      -1.715   1.873   2.388  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.772   2.762   1.550  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.489   2.407   1.940  1.00  0.00           O  
HETATM    4  N1  UNL     1       1.226   2.162   0.858  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.553   1.522   0.842  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.355   0.037   0.723  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.604  -0.739   0.663  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.264  -1.230   1.777  1.00  0.00           C  
HETATM    9  N2  UNL     1       5.334  -1.887   1.331  1.00  0.00           N  
HETATM   10  C7  UNL     1       5.391  -1.841  -0.036  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.321  -1.133  -0.397  1.00  0.00           N  
HETATM   12  C8  UNL     1       0.545   2.596  -0.312  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.988   2.980  -1.377  1.00  0.00           O  
HETATM   14  C9  UNL     1      -0.870   2.454   0.106  1.00  0.00           C  
HETATM   15  N4  UNL     1      -1.358   1.114  -0.183  1.00  0.00           N  
HETATM   16  C10 UNL     1      -2.339   0.689  -1.031  1.00  0.00           C  
HETATM   17  O3  UNL     1      -2.978   1.550  -1.718  1.00  0.00           O  
HETATM   18  C11 UNL     1      -2.655  -0.726  -1.160  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.016  -1.714  -0.444  1.00  0.00           C  
HETATM   20  C13 UNL     1      -2.279  -3.060  -0.525  1.00  0.00           C  
HETATM   21  C14 UNL     1      -3.278  -3.480  -1.406  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.940  -2.535  -2.140  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.652  -1.157  -2.038  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.397  -0.336  -2.828  1.00  0.00           O  
HETATM   25  H1  UNL     1      -1.245   0.854   2.522  1.00  0.00           H  
HETATM   26  H2  UNL     1      -2.685   1.703   1.920  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.758   2.303   3.409  1.00  0.00           H  
HETATM   28  H4  UNL     1      -0.993   3.839   1.772  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.972   1.719   1.853  1.00  0.00           H  
HETATM   30  H6  UNL     1       3.139   1.939   0.026  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.762  -0.360   1.581  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.794  -0.167  -0.233  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.946  -1.085   2.830  1.00  0.00           H  
HETATM   34  H10 UNL     1       6.032  -2.378   1.937  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.172  -2.311  -0.622  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.469   3.196  -0.429  1.00  0.00           H  
HETATM   37  H13 UNL     1      -0.825   0.393   0.395  1.00  0.00           H  
HETATM   38  H14 UNL     1      -1.231  -1.397   0.254  1.00  0.00           H  
HETATM   39  H15 UNL     1      -1.759  -3.802   0.047  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.521  -4.535  -1.504  1.00  0.00           H  
HETATM   41  H17 UNL     1      -4.723  -2.828  -2.837  1.00  0.00           H  
HETATM   42  H18 UNL     1      -4.425   0.612  -2.965  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   14   28
CONECT    3    4
CONECT    4    5   12
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8    8   11
CONECT    8    9   33
CONECT    9   10   34
CONECT   10   11   11   35
CONECT   12   13   13   14
CONECT   14   15   36
CONECT   15   16   37
CONECT   16   17   17   18
CONECT   18   19   19   23
CONECT   19   20   38
CONECT   20   21   21   39
CONECT   21   22   40
CONECT   22   23   23   41
CONECT   23   24
CONECT   24   42
END

HMDB0041438
     RDKit          3D
Pseudomonine
 42 44  0  0  0  0  0  0  0  0999 V2000
   -1.7149    1.8730    2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    2.7615    1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    2.4072    1.9403 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    2.1624    0.8577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.5222    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.0368    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041   -0.7393    0.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2636   -1.2295    1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337   -1.8868    1.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.8414   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3210   -1.1332   -0.3972 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    2.5964   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878    2.9799   -1.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    2.4537    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    1.1138   -0.1828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393    0.6889   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.5505   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -0.7261   -1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0163   -1.7142   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -3.0602   -0.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2781   -3.4802   -1.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403   -2.5351   -2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524   -1.1573   -2.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.3363   -2.8284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452    0.8539    2.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    1.7025    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.3030    3.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9928    3.8391    1.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    1.7189    1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393    1.9392    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.3600    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -0.1672   -0.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.0855    2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0318   -2.3783    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719   -2.3114   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4685    3.1956   -0.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249    0.3929    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.3966    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -3.8016    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5212   -4.5352   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7232   -2.8275   -2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    0.6117   -2.9653 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 14  2  1  0
 23 18  1  0
 11  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 14 36  1  0
 15 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
 22 41  1  0
 24 42  1  0
M  END

Synonyms

Value	Source
2-Hydroxy-N-{2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzene-1-carboximidate	HMDB
Pseudomonine	MeSH

Molecular Formula

C₁₆H₁₈N₄O₄

Average Mass

330.3385

Monoisotopic Mass

330.132805084

IUPAC Name

2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide

Traditional Name

2-hydroxy-N-{2-[2-(1H-imidazol-4-yl)ethyl]-5-methyl-3-oxo-1,2-oxazolidin-4-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC1ON(CCC2=CNC=N2)C(=O)C1NC(=O)C1=C(O)C=CC=C1

InChI Identifier

InChI=1S/C16H18N4O4/c1-10-14(19-15(22)12-4-2-3-5-13(12)21)16(23)20(24-10)7-6-11-8-17-9-18-11/h2-5,8-10,14,21H,6-7H2,1H3,(H,17,18)(H,19,22)

InChI Key

XYEWTJQWOJBDBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) 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 and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Oxazolidinone
Benzenoid
Heteroaromatic compound
Azole
Vinylogous acid
Imidazole
Isoxazolidine
Carboxamide group
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.64 g/L	ALOGPS
logP	1.08	ALOGPS
logP	0.9	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	6.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	107.55 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85 m³·mol⁻¹	ChemAxon
Polarizability	33.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-9810000000-2afaeb864dbbccf9a295	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9723000000-95363b07884822775aaf	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-9307000000-825490c91b72af8ddc63	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2911000000-5df1831cc351f2211f47	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9100000000-4fb6765e98ec90a6ffe7	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0924000000-0231dc834b47ca7d6e10	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-6912000000-15892bf148d7bdc37550	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9500000000-e62a606994d2c0a9e58f	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1409000000-44f247efb610e8327bd0	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9712000000-9696246936a231084222	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9200000000-edc685c91d5e6271196f	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-1619000000-fd28f0dab7a46b30955d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ko-6962000000-51fc425c3ff1b2c1f462	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9210000000-2c5734b2390ae018c58e	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human ; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0041438

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021389

KNApSAcK ID

C00057144

Chemspider ID

154353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

177258

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Pseudomonine (MMDBc0014314)

MOL for #<Metabolite:0x00007fecfde67ed0>

3D MOL for #<Metabolite:0x00007fecfde67ed0>

3D SDF for #<Metabolite:0x00007fecfde67ed0>

3D-SDF for #<Metabolite:0x00007fecfde67ed0>

PDB for #<Metabolite:0x00007fecfde67ed0>

3D PDB for #<Metabolite:0x00007fecfde67ed0>

SMILES for #<Metabolite:0x00007fecfde67ed0>

INCHI for #<Metabolite:0x00007fecfde67ed0>

Structure for #<Metabolite:0x00007fecfde67ed0>

3D Structure for #<Metabolite:0x00007fecfde67ed0>