NP-MRD: Showing NP-Card for Polyoxin J (NP0021609)

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Record Information

Version

2.0

Created at

2021-01-06 06:53:34 UTC

Updated at

2021-07-15 17:36:48 UTC

NP-MRD ID

NP0021609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyoxin J

Provided By

NPAtlas

Description

Polyoxin J is found in Streptomyces and Streptomyces cacaoi. Based on a literature review very few articles have been published on Polyoxin J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105173D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242105173D          

 59 60  0  0  0  0            999 V2000
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   -4.8694   -0.5045    2.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    0.6994    2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641    0.7596    3.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    3.1921    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    3.4236    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    3.9322    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    2.5431    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    0.3861   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -1.0306   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -2.2710    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.8299   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -3.2495   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -0.8164   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -2.4572   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -1.7261   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.9725    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    0.3812    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    1.3580   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.1346    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.0949   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    4.3580    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    4.4922    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -4.5174   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.3817    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.6890   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.1498   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.5121   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.3315    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33  2  1  0  0  0  0
 28  5  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
  3 38  1  0  0  0  0
  5 39  1  6  0  0  0
  7 40  1  6  0  0  0
  8 41  1  1  0  0  0
  9 42  1  0  0  0  0
 12 43  1  6  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  6  0  0  0
 15 47  1  0  0  0  0
 16 48  1  1  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  1  0  0  0
 27 56  1  0  0  0  0
 28 57  1  1  0  0  0
 29 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])OC(=O)N([H])[H])[C@@]1([H])O[C@@]([H])(N2C([H])=C(C(=O)N([H])C2=O)C([H])([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N5O12/c1-4-2-22(17(32)21-12(4)27)14-10(26)9(25)11(34-14)7(15(29)30)20-13(28)6(18)8(24)5(23)3-33-16(19)31/h2,5-11,14,23-26H,3,18H2,1H3,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1

> <INCHI_KEY>
MUIVXLDDXLZVGN-YVKGXWRCSA-N

> <FORMULA>
C17H25N5O12

> <MOLECULAR_WEIGHT>
491.41

> <EXACT_MASS>
491.149971265

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.24982179347359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]acetic acid

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-7.438454510720024

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.953471107751374

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.080386454338893

> <JCHEM_PKA_STRONGEST_BASIC>
7.529974447244137

> <JCHEM_POLAR_SURFACE_AREA>
284.29999999999995

> <JCHEM_REFRACTIVITY>
103.00439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido][(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 60  0  0  0  0  0  0  0  0999 V2000
   -4.6478    3.1770    2.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.8329    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.6696    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689    0.5025    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.3076   -0.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5273   -0.9878   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.9947   -1.3219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4267   -2.1611   -0.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9145   -2.0640   -1.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.2833   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.5707    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.1748   -1.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3564   -1.6908   -2.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.4924   -0.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4254   -2.0375    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.0055   -0.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2705    0.6177   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    0.3966    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.7784    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.5057    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    3.9156    1.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    1.9159    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -3.3745   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -4.1168   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -3.6659   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    0.3542   -0.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3303    0.7197   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    1.2180   -1.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558    1.5263   -2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.5878    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -1.7415    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -0.5045    2.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    0.6994    2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641    0.7596    3.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    3.1921    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    3.4236    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    3.9322    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    2.5431    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    0.3861   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -1.0306   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -2.2710    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.8299   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -3.2495   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -0.8164   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -2.4572   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -1.7261   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.9725    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    0.3812    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    1.3580   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.1346    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.0949   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    4.3580    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    4.4922    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -4.5174   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.3817    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.6890   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.1498   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.5121   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.3315    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33  2  1  0
 28  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  6
  7 40  1  6
  8 41  1  1
  9 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 16 48  1  1
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 21 53  1  0
 25 54  1  0
 26 55  1  1
 27 56  1  0
 28 57  1  1
 29 58  1  0
 32 59  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      -4.648   3.177   2.890  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.503   1.833   2.250  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.825   1.670   1.044  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.669   0.502   0.440  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.975   0.308  -0.812  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.527  -0.988  -0.859  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.235  -0.995  -1.322  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.427  -2.161  -0.897  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.915  -2.064  -1.437  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.075  -2.283  -0.632  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.967  -2.571   0.577  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.424  -2.175  -1.223  0.00  0.00           C+0
HETATM   13  N   UNK     0       3.356  -1.691  -2.591  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.442  -1.492  -0.382  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.425  -2.038   0.902  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.295  -0.006  -0.258  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.271   0.618  -1.508  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.073   0.397   0.524  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.979   1.778   0.737  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.906   2.506   1.435  0.00  0.00           C+0
HETATM   21  N   UNK     0       3.741   3.916   1.607  0.00  0.00           N+0
HETATM   22  O   UNK     0       4.905   1.916   1.926  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.063  -3.374  -1.518  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.480  -4.117  -2.341  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.355  -3.666  -1.148  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.641   0.354  -0.999  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.330   0.720  -1.940  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.873   1.218  -1.126  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.956   1.526  -2.513  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.197  -0.588   1.026  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.102  -1.742   0.531  0.00  0.00           O+0
HETATM   32  N   UNK     0      -4.869  -0.504   2.197  0.00  0.00           N+0
HETATM   33  C   UNK     0      -5.033   0.699   2.825  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.664   0.760   3.917  0.00  0.00           O+0
HETATM   35  H   UNK     0      -4.162   3.192   3.891  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.727   3.424   3.021  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.162   3.932   2.224  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.416   2.543   0.594  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.807   0.386  -1.595  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.302  -1.031  -2.452  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.422  -2.271   0.209  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.050  -1.830  -2.433  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.778  -3.249  -1.334  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.817  -0.816  -2.679  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.979  -2.457  -3.219  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.440  -1.726  -0.832  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.754  -2.973   0.848  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.206   0.381   0.269  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.628   1.358  -1.525  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.026  -0.135   1.509  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.151   0.095  -0.027  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.827   4.358   1.486  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.566   4.492   1.856  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.535  -4.517  -0.601  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.255   0.382   0.046  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.502   1.689  -1.776  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.806   2.150  -0.543  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.908   2.512  -2.665  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.284  -1.331   2.663  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   38                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   28   39                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   26   40                                             
CONECT    8    7    9   23   41                                             
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   43                                             
CONECT   13   12   44   45                                                  
CONECT   14   12   15   16   46                                             
CONECT   15   14   47                                                       
CONECT   16   14   17   18   48                                             
CONECT   17   16   49                                                       
CONECT   18   16   19   50   51                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   52   53                                                  
CONECT   22   20                                                            
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   54                                                       
CONECT   26    7   27   28   55                                             
CONECT   27   26   56                                                       
CONECT   28   26   29    5   57                                             
CONECT   29   28   58                                                       
CONECT   30    4   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   59                                                  
CONECT   33   32   34    2                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   32                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

RDKit          3D

59 60  0  0  0  0  0  0  0  0999 V2000
   -4.6478    3.1770    2.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035    1.8329    2.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    1.6696    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6689    0.5025    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754    0.3076   -0.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5273   -0.9878   -0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347   -0.9947   -1.3219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4267   -2.1611   -0.8965 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9145   -2.0640   -1.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -2.2833   -0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -2.5707    0.5769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.1748   -1.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3564   -1.6908   -2.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.4924   -0.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4254   -2.0375    0.9018 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -0.0055   -0.2575 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2705    0.6177   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    0.3966    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.7784    0.7365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    2.5057    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    3.9156    1.6065 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9048    1.9159    1.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -3.3745   -1.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -4.1168   -2.3409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553   -3.6659   -1.1478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    0.3542   -0.9993 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3303    0.7197   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726    1.2180   -1.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9558    1.5263   -2.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972   -0.5878    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -1.7415    0.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694   -0.5045    2.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329    0.6994    2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6641    0.7596    3.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    3.1921    3.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7266    3.4236    3.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    3.9322    2.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    2.5431    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    0.3861   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -1.0306   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221   -2.2710    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.8299   -2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778   -3.2495   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -0.8164   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795   -2.4572   -3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -1.7261   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538   -2.9725    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    0.3812    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6279    1.3580   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0258   -0.1346    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1509    0.0949   -0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    4.3580    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    4.4922    1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -4.5174   -0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2551    0.3817    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    1.6890   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    2.1498   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    2.5121   -2.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2843   -1.3315    2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  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
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
  8 23  1  0
 23 24  2  0
 23 25  1  0
  7 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  4 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  2  0
 33  2  1  0
 28  5  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  5 39  1  6
  7 40  1  6
  8 41  1  1
  9 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  6
 15 47  1  0
 16 48  1  1
 17 49  1  0
 18 50  1  0
 18 51  1  0
 21 52  1  0
 21 53  1  0
 25 54  1  0
 26 55  1  1
 27 56  1  0
 28 57  1  1
 29 58  1  0
 32 59  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-{[(2S,3S,4S)-2-amino-1,3,4-trihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]acetate	Generator

Chemical Formula

C₁₇H₂₅N₅O₁₂

Average Mass

491.4100 Da

Monoisotopic Mass

491.14997 Da

IUPAC Name

(2S)-2-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]acetic acid

Traditional Name

(S)-[(2S,3S,4S)-2-amino-5-(carbamoyloxy)-3,4-dihydroxypentanamido][(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC1=CN([C@@H]2O[C@H]([C@H](NC(=O)[C@@H](N)[C@H](O)[C@@H](O)COC(N)=O)C(O)=O)[C@@H](O)[C@H]2O)C(=O)NC1=O

InChI Identifier

InChI=1S/C17H25N5O12/c1-4-2-22(17(32)21-12(4)27)14-10(26)9(25)11(34-14)7(15(29)30)20-13(28)6(18)8(24)5(23)3-33-16(19)31/h2,5-11,14,23-26H,3,18H2,1H3,(H2,19,31)(H,20,28)(H,29,30)(H,21,27,32)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1

InChI Key

MUIVXLDDXLZVGN-YVKGXWRCSA-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
Streptomyces	NPAtlas	5358618
Streptomyces cacaoi	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-2.3	ALOGPS
logP	-7.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	284.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103 m³·mol⁻¹	ChemAxon
Polarizability	44.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA024649

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9191644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11016459

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Polyoxin J (NP0021609)

MOL for NP0021609 (Polyoxin J)

3D MOL for NP0021609 (Polyoxin J)

3D SDF for NP0021609 (Polyoxin J)

3D-SDF for NP0021609 (Polyoxin J)

PDB for NP0021609 (Polyoxin J)

3D PDB for NP0021609 (Polyoxin J)

SMILES for NP0021609 (Polyoxin J)

INCHI for NP0021609 (Polyoxin J)

Structure for NP0021609 (Polyoxin J)

3D Structure for NP0021609 (Polyoxin J)