NP-MRD: Showing NP-Card for Transvalencin Z (NP0006521)

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Record Information

Version

2.0

Created at

2020-12-09 03:30:53 UTC

Updated at

2021-07-15 16:55:03 UTC

NP-MRD ID

NP0006521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Transvalencin Z

Provided By

NPAtlas

Description

Transvalencin Z 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. Transvalencin Z is found in Nocardia. Transvalencin Z was first documented in 2006 (PMID: 16915823). Based on a literature review very few articles have been published on Transvalencin Z.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 47 48  0  0  0  0            999 V2000
    6.8771    1.2082    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118283D          

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  8 37  1  6  0  0  0
  9 38  1  0  0  0  0
 12 39  1  1  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]1([H])N=C(OC1([H])[H])C1=C([H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O6/c21-10-18-8-4-3-6-12(17(24)25)19-15(23)13-9-26-16(20-13)11-5-1-2-7-14(11)22/h1-2,5,7,10,12-13,22H,3-4,6,8-9H2,(H,18,21)(H,19,23)(H,24,25)/t12-,13+/m0/s1

> <INCHI_KEY>
AORLEWGZMFBGQF-UHFFFAOYSA-N

> <FORMULA>
C17H21N3O6

> <MOLECULAR_WEIGHT>
363.37

> <EXACT_MASS>
363.143035408

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.022925906900966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-6-formamidohexanoic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.9465712326666664

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.36577041801152

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.350469426132983

> <JCHEM_PKA_STRONGEST_BASIC>
0.44208123011428574

> <JCHEM_POLAR_SURFACE_AREA>
137.32

> <JCHEM_REFRACTIVITY>
90.7107

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-6-formamidohexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    6.8771    1.2082    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    2.3818    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    2.5448   -0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    1.3742   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    0.7183    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.6232    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.6487   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.9951   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8637   -1.6350    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8737    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.6071   -1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.3294    1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3284    1.1759    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    1.4661    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    0.2981    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    0.2427    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -1.0270    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -1.0988   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    0.0342   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.2696   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    1.3794    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    2.6651    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.6816    0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -3.0980   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -3.0517   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -4.4270   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    3.2229    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.5053   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    1.7678   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.6205   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    1.3936    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.5938    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.7486    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -1.4035    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.2118   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.6915   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.8957   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.9171    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.4446    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.3023   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.7801    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.8642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109   -2.1062   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609   -0.0582   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    2.1660   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.9479    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -5.0446   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15 23  2  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 23 12  1  0
 21 16  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 12 39  1  1
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 26 47  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  O   UNK     0       6.877   1.208   1.119  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.488   2.382   0.841  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.334   2.545  -0.039  0.00  0.00           N+0
HETATM    4  C   UNK     0       4.686   1.374  -0.519  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.991   0.718   0.642  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.374  -0.623   0.374  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.569  -0.649  -0.845  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.681  -1.995  -0.879  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.864  -1.635   0.310  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.310  -0.874   0.050  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.596  -0.607  -1.169  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.252  -0.329   1.028  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.328   1.176   0.667  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.688   1.466   0.843  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.419   0.298   0.595  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.853   0.243   0.286  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.460  -1.027   0.156  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.790  -1.099  -0.136  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.530   0.034  -0.301  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.979   1.270  -0.184  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.610   1.379   0.116  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.130   2.665   0.224  0.00  0.00           O+0
HETATM   23  N   UNK     0      -2.643  -0.682   0.693  0.00  0.00           N+0
HETATM   24  C   UNK     0       2.561  -3.098  -0.751  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.797  -3.052  -0.444  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.035  -4.427  -0.950  0.00  0.00           O+0
HETATM   27  H   UNK     0       7.019   3.223   1.250  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.021   3.505  -0.252  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.895   1.768  -1.254  0.00  0.00           H+0
HETATM   30  H   UNK     0       5.315   0.621  -1.034  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.197   1.394   1.047  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.742   0.594   1.472  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.640  -0.749   1.277  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.160  -1.403   0.514  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.875   0.212  -0.875  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.114  -0.692  -1.807  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.084  -1.896  -1.753  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.138  -1.917   1.217  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.011  -0.445   2.075  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.114   1.302  -0.427  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.592   1.780   1.206  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.821  -1.864   0.311  0.00  0.00           H+0
HETATM   43  H   UNK     0      -7.211  -2.106  -0.242  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.561  -0.058  -0.530  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.583   2.166  -0.317  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.229   2.948   0.421  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.253  -5.045  -0.109  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   24   37                                             
CONECT    9    8   10   38                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   45                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21   46                                                       
CONECT   23   15   12                                                       
CONECT   24    8   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   47                                                       
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   26                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
    6.8771    1.2082    1.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4879    2.3818    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    2.5448   -0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862    1.3742   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    0.7183    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.6232    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694   -0.6487   -0.8446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.9951   -0.8794 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8637   -1.6350    0.3104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8737    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5955   -0.6071   -1.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.3294    1.0280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3284    1.1759    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    1.4661    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4187    0.2981    0.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532    0.2427    0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -1.0270    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -1.0988   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5304    0.0342   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9788    1.2696   -0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102    1.3794    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    2.6651    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429   -0.6816    0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -3.0980   -0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -3.0517   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -4.4270   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0187    3.2229    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208    3.5053   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954    1.7678   -1.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3149    0.6205   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1974    1.3936    1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7420    0.5938    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -0.7486    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -1.4035    0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.2118   -0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138   -0.6915   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.8957   -1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.9171    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.4446    2.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1143    1.3023   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5919    1.7801    1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8206   -1.8642    0.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2109   -2.1062   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5609   -0.0582   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5830    2.1660   -0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    2.9479    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -5.0446   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 15 23  2  0
  8 24  1  0
 24 25  2  0
 24 26  1  0
 23 12  1  0
 21 16  1  0
  2 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  6
  9 38  1  0
 12 39  1  1
 13 40  1  0
 13 41  1  0
 17 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 22 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-({hydroxy[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)-6-[(hydroxymethylidene)amino]hexanoate	Generator

Chemical Formula

C₁₇H₂₁N₃O₆

Average Mass

363.3700 Da

Monoisotopic Mass

363.14304 Da

IUPAC Name

(2S)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-6-formamidohexanoic acid

Traditional Name

(2S)-2-{[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]formamido}-6-formamidohexanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CCCCNC=O)NC(=O)C1COC(=N1)C1=CC=CC=C1O

InChI Identifier

InChI=1S/C17H21N3O6/c21-10-18-8-4-3-6-12(17(24)25)19-15(23)13-9-26-16(20-13)11-5-1-2-7-14(11)22/h1-2,5,7,10,12-13,22H,3-4,6,8-9H2,(H,18,21)(H,19,23)(H,24,25)

InChI Key

AORLEWGZMFBGQF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Nocardia	NPAtlas	16915823

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

N-acyl-alpha-amino acid
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Fatty acid
Benzenoid
Oxazoline
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.21	ALOGPS
logP	0.95	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.32 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.71 m³·mol⁻¹	ChemAxon
Polarizability	37.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008689

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28283528

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135497915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mukai A, Fukai T, Matsumoto Y, Ishikawa J, Hoshino Y, Yazawa K, Harada K, Mikami Y: Transvalencin Z, a new antimicrobial compound with salicylic acid residue from Nocardia transvalensis IFM 10065. J Antibiot (Tokyo). 2006 Jun;59(6):366-9. doi: 10.1038/ja.2006.53. [PubMed:16915823 ]

Showing NP-Card for Transvalencin Z (NP0006521)

MOL for NP0006521 (Transvalencin Z)

3D MOL for NP0006521 (Transvalencin Z)

3D SDF for NP0006521 (Transvalencin Z)

3D-SDF for NP0006521 (Transvalencin Z)

PDB for NP0006521 (Transvalencin Z)

3D PDB for NP0006521 (Transvalencin Z)

SMILES for NP0006521 (Transvalencin Z)

INCHI for NP0006521 (Transvalencin Z)

Structure for NP0006521 (Transvalencin Z)

3D Structure for NP0006521 (Transvalencin Z)