NP-MRD: Showing NP-Card for Enniatin J1 (NP0005351)

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Record Information

Version

2.0

Created at

2020-12-09 02:36:53 UTC

Updated at

2021-07-15 16:51:45 UTC

NP-MRD ID

NP0005351

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enniatin J1

Provided By

NPAtlas

Description

Enniatin J1 is found in Fusarium, Fusarium sp. F31 and Pinus sylvestris. Based on a literature review very few articles have been published on enniatin J1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

 96 96  0  0  0  0            999 V2000
    5.2978    2.8864    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.0577   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8201    0.8336   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.6255   -0.5682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6519    2.8756   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    3.9711   -0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    2.9423   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    2.6249    0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978    2.2694    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7031    3.4083    2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    1.9670    2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    1.5079    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.3705    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.5516   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    1.1082   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    1.9668    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9944   -0.4192    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0323   -2.5286    0.3660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1753   -1.7864   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9107   -3.4241    0.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -4.4225    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2430   -2.8719   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5134   -1.7748   -1.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4327   -2.0884    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4301   -0.4287   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.3212   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5323    1.3548   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    2.9058    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    3.9251    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2632    0.3427   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    2.5808    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2039    2.5323   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.3395   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4040    4.8029    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    4.8658   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -1.5246   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -3.4801   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -1.3121    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -1.0046   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -2.5324   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4065   -1.9704    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -4.0411   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -3.6967    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7247    1.1559   -3.7487 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
  2  4  1  0  0  0  0
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M  END

     RDKit          3D

 96 96  0  0  0  0  0  0  0  0999 V2000
    5.2978    2.8864    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.0577   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8201    0.8336   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.6255   -0.5682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6519    2.8756   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    3.9711   -0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7031    3.4083    2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118023D          

 96 96  0  0  0  0            999 V2000
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 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005351

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C31H53N3O9/c1-15(2)21-30(39)42-23(17(5)6)26(35)32(12)20(11)29(38)41-24(18(7)8)27(36)33(13)22(16(3)4)31(40)43-25(19(9)10)28(37)34(21)14/h15-25H,1-14H3/t20-,21-,22-,23+,24+,25+/m0/s1

> <INCHI_KEY>
IEUFDXNGDNWAKU-MAKNZWJESA-N

> <FORMULA>
C31H53N3O9

> <MOLECULAR_WEIGHT>
611.777

> <EXACT_MASS>
611.378180299

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
65.02770487770377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,4,10,16-tetramethyl-6,9,12,15,18-pentakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.076872131666665

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.28124172679382

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.80358927304323

> <JCHEM_PKA_STRONGEST_BASIC>
-5.522623883664375

> <JCHEM_POLAR_SURFACE_AREA>
139.83000000000004

> <JCHEM_REFRACTIVITY>
157.60310000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R)-3,6,9,12,18-pentaisopropyl-4,10,15,16-tetramethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96 96  0  0  0  0  0  0  0  0999 V2000
    5.2978    2.8864    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.0577   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5080    1.6255   -0.5682 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.3227    3.9711   -0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7031    3.4083    2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
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  7  8  1  0
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  9 11  1  0
  8 12  1  0
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 14 15  1  0
 14 16  1  0
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 17 18  1  0
 17 19  1  0
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 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  8 52  1  1
  9 53  1  6
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  1
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 18 66  1  0
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 23 71  1  6
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 25 73  1  0
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 30 80  1  0
 30 81  1  0
 31 82  1  1
 32 83  1  0
 32 84  1  0
 32 85  1  0
 36 86  1  6
 37 87  1  1
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       5.298   2.886   0.516  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.985   2.058  -0.737  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.820   0.834  -0.782  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.508   1.626  -0.568  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.652   2.876  -0.487  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.323   3.971  -0.497  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.325   2.942  -0.410  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.347   2.625   0.535  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.898   2.269   1.881  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.703   3.408   2.484  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.248   1.967   2.819  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.519   1.508   0.071  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.091   0.371   0.170  0.00  0.00           O+0
HETATM   14  N   UNK     0      -1.840   1.552  -0.431  0.00  0.00           N+0
HETATM   15  C   UNK     0      -2.051   1.108  -1.819  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.973   1.967   0.354  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.975   2.862  -0.251  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.711   2.371  -1.463  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.477   4.283  -0.428  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.636   0.734   0.967  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.776   1.008   1.420  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.994  -0.419   0.963  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.795  -1.595   0.307  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.032  -2.529   0.366  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.175  -1.786  -0.289  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.422  -2.712   1.832  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.614  -2.303   0.864  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.162  -1.766   1.954  0.00  0.00           O+0
HETATM   29  N   UNK     0      -0.911  -3.424   0.440  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.663  -4.423   1.542  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.372  -3.832  -0.813  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.562  -4.550  -1.522  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.243  -2.872  -1.721  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.617  -2.257  -2.430  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.542  -2.632  -1.839  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.513  -1.775  -1.215  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.433  -2.088   0.220  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.766  -3.603   0.354  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.338  -1.426   1.179  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.430  -0.429  -1.730  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.350  -0.321  -2.518  0.00  0.00           O+0
HETATM   42  N   UNK     0       3.120   0.778  -1.664  0.00  0.00           N+0
HETATM   43  C   UNK     0       3.532   1.355  -2.981  0.00  0.00           C+0
HETATM   44  H   UNK     0       4.474   2.906   1.235  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.540   3.925   0.237  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.158   2.393   1.045  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.091   2.702  -1.631  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.246   0.010  -1.236  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.088   0.568   0.280  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.752   1.026  -1.368  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.480   1.220   0.427  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.273   3.559   0.674  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.541   1.378   1.784  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.695   3.090   2.830  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.729   4.221   1.725  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.174   3.825   3.355  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.108   1.645   3.820  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.833   2.906   2.930  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.931   1.200   2.382  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.942   1.888  -2.562  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.992   0.553  -1.950  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.263   0.343  -2.095  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.530   2.581   1.209  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.793   2.987   0.532  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.204   2.532  -2.424  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.105   1.339  -1.306  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.683   2.964  -1.599  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.481   4.332  -0.883  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.404   4.803   0.555  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.197   4.866  -1.034  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.634  -1.525  -0.788  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.798  -3.480  -0.092  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.860  -1.312   0.443  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.823  -1.005  -0.983  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.819  -2.532  -0.844  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.249  -2.036   2.117  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.576  -2.480   2.511  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.787  -3.741   1.974  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.125  -5.122   1.296  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.582  -5.038   1.696  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.370  -3.879   2.463  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.314  -4.737  -0.658  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.221  -3.749  -1.877  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.015  -5.287  -0.861  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.096  -5.078  -2.374  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.496  -2.288  -1.561  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.407  -1.970   0.596  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.572  -4.041  -0.635  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.862  -3.697   0.528  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.247  -4.061   1.187  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.227  -1.046   0.644  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.756  -2.195   1.889  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.842  -0.614   1.764  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.507   0.941  -3.300  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.615   2.439  -2.960  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.725   1.156  -3.749  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3    4   47                                             
CONECT    3    2   48   49   50                                             
CONECT    4    2    5   42   51                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   12   52                                             
CONECT    9    8   10   11   53                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   57   58   59                                             
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   60   61   62                                             
CONECT   16   14   17   20   63                                             
CONECT   17   16   18   19   64                                             
CONECT   18   17   65   66   67                                             
CONECT   19   17   68   69   70                                             
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   27   71                                             
CONECT   24   23   25   26   72                                             
CONECT   25   24   73   74   75                                             
CONECT   26   24   76   77   78                                             
CONECT   27   23   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29   79   80   81                                             
CONECT   31   29   32   33   82                                             
CONECT   32   31   83   84   85                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   40   86                                             
CONECT   37   36   38   39   87                                             
CONECT   38   37   88   89   90                                             
CONECT   39   37   91   92   93                                             
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43    4                                                  
CONECT   43   42   94   95   96                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  192    0
END

RDKit          3D

96 96  0  0  0  0  0  0  0  0999 V2000
    5.2978    2.8864    0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    2.0577   -0.7372 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8201    0.8336   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080    1.6255   -0.5682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6519    2.8756   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3227    3.9711   -0.4967 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251    2.9423   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466    2.6249    0.5346 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8978    2.2694    1.8812 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7031    3.4083    2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2482    1.9670    2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193    1.5079    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    0.3705    0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8404    1.5516   -0.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0509    1.1082   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    1.9668    0.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9751    2.8619   -0.2514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7108    2.3708   -1.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768    4.2830   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364    0.7344    0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7756    1.0076    1.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -0.4192    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.5951    0.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0323   -2.5286    0.3660 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1753   -1.7864   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219   -2.7117    1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6140   -2.3031    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1624   -1.7655    1.9535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9107   -3.4241    0.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -4.4225    1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -3.8324   -0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5620   -4.5504   -1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.8719   -1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -2.2566   -2.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -2.6325   -1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5134   -1.7748   -1.2150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4327   -2.0884    0.2197 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7662   -3.6032    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3378   -1.4256    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -0.4287   -1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.3212   -2.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.7784   -1.6635 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.3548   -2.9810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744    2.9058    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5396    3.9251    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    2.3928    1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    2.7022   -1.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    0.0096   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    0.5675    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518    1.0258   -1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797    1.2202    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    3.5595    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5412    1.3778    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950    3.0898    2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    4.2213    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    3.8251    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    1.6449    3.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327    2.9056    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    1.1996    2.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415    1.8883   -2.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919    0.5529   -1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    0.3427   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299    2.5808    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932    2.9866    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    2.5323   -2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1047    1.3395   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    2.9643   -1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    4.3316   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040    4.8029    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1972    4.8658   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344   -1.5246   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -3.4801   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8601   -1.3121    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231   -1.0046   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -2.5324   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2489   -2.0356    2.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -2.4799    2.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871   -3.7414    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1254   -5.1225    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -5.0380    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3144   -4.7366   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -3.7489   -1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -5.2866   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -5.0776   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   -2.2880   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -1.9704    0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720   -4.0411   -0.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8623   -3.6967    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2468   -4.0615    1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.0459    0.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -2.1948    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8425   -0.6136    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.9410   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150    2.4386   -2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.1559   -3.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  4  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  6
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  8 52  1  1
  9 53  1  6
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
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 39 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₅₃N₃O₉

Average Mass

611.7770 Da

Monoisotopic Mass

611.37818 Da

IUPAC Name

(3S,6R,9S,12R,15S,18R)-3,4,10,16-tetramethyl-6,9,12,15,18-pentakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6R,9S,12R,15S,18R)-3,6,9,12,18-pentaisopropyl-4,10,15,16-tetramethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(C(C)C)N(C)C(=O)[C@]([H])(OC(=O)[C@]([H])(C(C)C)N(C)C(=O)[C@]([H])(OC1=O)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C31H53N3O9/c1-15(2)21-30(39)42-23(17(5)6)26(35)32(12)20(11)29(38)41-24(18(7)8)27(36)33(13)22(16(3)4)31(40)43-25(19(9)10)28(37)34(21)14/h15-25H,1-14H3/t20-,21-,22-,23+,24+,25+/m0/s1

InChI Key

IEUFDXNGDNWAKU-MAKNZWJESA-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
Fusarium	NPAtlas	15165149
Fusarium sp. F31	Fungi	KNApSAcK
Pinus sylvestris	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	3.44	ALOGPS
logP	4.08	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	18.8	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	139.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	157.6 m³·mol⁻¹	ChemAxon
Polarizability	65.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000512

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043483

Chemspider ID

9988768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11814110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Enniatin J1 (NP0005351)

MOL for NP0005351 (Enniatin J1)

3D MOL for NP0005351 (Enniatin J1)

3D SDF for NP0005351 (Enniatin J1)

3D-SDF for NP0005351 (Enniatin J1)

PDB for NP0005351 (Enniatin J1)

3D PDB for NP0005351 (Enniatin J1)

SMILES for NP0005351 (Enniatin J1)

INCHI for NP0005351 (Enniatin J1)

Structure for NP0005351 (Enniatin J1)

3D Structure for NP0005351 (Enniatin J1)