NP-MRD: Showing NP-Card for Enniatin O3 (NP0005696)

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Record Information

Version

2.0

Created at

2020-12-09 02:52:33 UTC

Updated at

2021-07-15 16:52:44 UTC

NP-MRD ID

NP0005696

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Enniatin O3

Provided By

NPAtlas

Description

Enniatin O3 is found in Torrubiella hemipterigena and Verticillium. Based on a literature review very few articles have been published on (3S,6R,9S,12R,15S,18R)-12-(butan-2-yl)-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetrakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

110110  0  0  0  0            999 V2000
   -3.9553   -4.1079   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -3.4530   -0.8518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9346   -2.6404   -1.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7136   -1.5664   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -2.1164   -0.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2211   -1.3434    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.1029    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.8760    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    0.1659    1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2794   -0.1753    0.9642 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3625    0.8154    1.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7307    0.1627    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    2.0714    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.2346    0.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.9968    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.9201   -0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4845    3.2929   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    2.0863   -0.7489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5428    2.3670   -2.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1043    1.3297   -3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    3.6864   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.2794   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    3.6075   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    4.7477   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.6801    0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0752    3.4687    1.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1643    2.6520    2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    3.8678    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    2.2357   -0.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    3.2775   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.9096   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528    0.7519   -1.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.2855   -0.8348 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2949   -1.3431   -1.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4464   -0.7570   -3.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -1.6733   -1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476   -0.7535    0.4369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7593   -1.1411    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720   -0.3365    2.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258   -2.5364    1.6288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2317   -3.1423    2.6806 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6766   -3.1728    2.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -2.2632    3.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -3.3421    0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -4.4294    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -3.2750   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -4.3782   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -5.0842   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8517   -3.4517   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151   -4.2802   -2.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -4.2920   -0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3416   -2.8490   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011   -3.3685   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273   -1.3097   -3.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -1.9164   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -0.6989   -1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -1.5216   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9439    0.2993    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3663   -0.7494   -0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -1.0123    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088    0.9846    2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -0.8141    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5091    0.8683    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6772   -0.0235   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8762    2.0176   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4003    2.4991    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    2.8412    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    3.0235    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    1.5293    2.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.0620    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    1.5761   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8293    3.8537    0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.1953   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5346    2.5193   -2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983    1.3235   -3.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    1.6538   -4.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6304    0.3348   -3.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    3.9689   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    4.5108   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    3.5586   -2.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    1.8430    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    4.3653    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    2.0383    2.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9517    3.3139    2.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356    1.8993    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6539    4.3084    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    2.9102    3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    4.4729    2.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333    4.1686   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950    3.5034   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    2.9448   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.0799   -1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381   -2.2274   -1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371    0.3434   -3.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610   -0.9910   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -1.1550   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -1.3041   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -1.3683   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.7919   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -2.5307    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -4.1367    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -4.1744    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -2.4607    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -3.0908    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.3777    3.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.9198    3.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -2.8319    4.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -5.2968   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -4.8615    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -4.1570   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 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
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46  5  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 53  1  6  0  0  0
  4 54  1  0  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  5 57  1  6  0  0  0
  9 58  1  1  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 11 61  1  1  0  0  0
 12 62  1  0  0  0  0
 12 63  1  0  0  0  0
 12 64  1  0  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
 15 69  1  0  0  0  0
 15 70  1  0  0  0  0
 16 71  1  6  0  0  0
 17 72  1  0  0  0  0
 18 73  1  6  0  0  0
 19 74  1  6  0  0  0
 20 75  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 21 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 25 81  1  1  0  0  0
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 33 92  1  6  0  0  0
 34 93  1  6  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 35 96  1  0  0  0  0
 36 97  1  0  0  0  0
 36 98  1  0  0  0  0
 36 99  1  0  0  0  0
 40100  1  1  0  0  0
 41101  1  1  0  0  0
 42102  1  0  0  0  0
 42103  1  0  0  0  0
 42104  1  0  0  0  0
 43105  1  0  0  0  0
 43106  1  0  0  0  0
 43107  1  0  0  0  0
 45108  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
M  END

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   -3.9553   -4.1079   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -3.4530   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -2.6404   -1.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7136   -1.5664   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -2.1164   -0.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2211   -1.3434    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.1029    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.8760    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    0.1659    1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2794   -0.1753    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.8154    1.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7307    0.1627    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3402    2.0714    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1726    1.2346    0.8575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510    1.9968    1.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752    1.9201   -0.3046 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4845    3.2929   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    2.0863   -0.7489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5428    2.3670   -2.2314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1043    1.3297   -3.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    3.6864   -2.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    3.2794   -0.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    3.6075   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    4.7477   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846    2.6801    0.4800 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0752    3.4687    1.5194 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1643    2.6520    2.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    3.8678    2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187    2.2357   -0.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178    3.2775   -1.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    0.9096   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118043D          

110110  0  0  0  0            999 V2000
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 45110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005696

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H63N3O9/c1-16-23(12)29-32(41)38(15)26(20(6)7)35(44)46-28(22(10)11)31(40)37(14)25(19(4)5)34(43)45-27(21(8)9)30(39)36(13)24(17-18(2)3)33(42)47-29/h18-30,39H,16-17H2,1-15H3/t23-,24+,25+,26+,27-,28-,29-,30+/m1/s1

> <INCHI_KEY>
UBTDCNJVVJEHMG-WFQSNVLJSA-N

> <FORMULA>
C35H63N3O9

> <MOLECULAR_WEIGHT>
669.901

> <EXACT_MASS>
669.456430621

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
72.92357978937986

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,17S,18R)-12-[(2R)-butan-2-yl]-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetrakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
6.15938949

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.92778767121347

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.560335692499475

> <JCHEM_PKA_STRONGEST_BASIC>
5.293348398569991

> <JCHEM_POLAR_SURFACE_AREA>
142.99

> <JCHEM_REFRACTIVITY>
177.15140000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,17S,18R)-12-[(2R)-butan-2-yl]-17-hydroxy-3,6,9,18-tetraisopropyl-4,10,16-trimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
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    1.1001   -3.3421    0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683   -4.4294    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -3.2750   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -4.3782   -1.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4610   -0.9910   -3.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356   -1.1550   -3.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7373   -1.3041   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4787   -1.3683   -1.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -2.7919   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -2.5307    2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222   -4.1367    3.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -4.1744    2.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -2.4607    3.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9867   -3.0908    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990   -1.3777    3.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0076   -1.9198    3.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -2.8319    4.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -5.2968   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -4.8615    1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -4.1570   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 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
 19 21  1  0
 18 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 33 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46  5  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  6
  4 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  6
  9 58  1  1
 10 59  1  0
 10 60  1  0
 11 61  1  1
 12 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 13 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  6
 17 72  1  0
 18 73  1  6
 19 74  1  6
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 21 80  1  0
 25 81  1  1
 26 82  1  6
 27 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 33 92  1  6
 34 93  1  6
 35 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 36 99  1  0
 40100  1  1
 41101  1  1
 42102  1  0
 42103  1  0
 42104  1  0
 43105  1  0
 43106  1  0
 43107  1  0
 45108  1  0
 45109  1  0
 45110  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      -3.955  -4.108  -1.689  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.857  -3.453  -0.852  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.935  -2.640  -1.718  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.714  -1.566  -2.398  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.769  -2.116  -0.872  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.221  -1.343   0.134  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.020  -1.103   1.125  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.249  -1.876   2.157  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.882   0.166   1.298  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.279  -0.175   0.964  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.362   0.815   1.110  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.731   0.163   0.717  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.340   2.071   0.336  0.00  0.00           C+0
HETATM   14  N   UNK     0      -2.173   1.235   0.858  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.551   1.997   1.954  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.075   1.920  -0.305  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.485   3.293  -0.226  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.604   2.086  -0.749  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.543   2.367  -2.231  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.104   1.330  -3.124  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.222   3.686  -2.566  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.072   3.279  -0.148  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.252   3.607  -0.043  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.652   4.748  -0.396  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.285   2.680   0.480  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.075   3.469   1.519  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.164   2.652   2.137  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.122   3.868   2.650  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.119   2.236  -0.597  0.00  0.00           N+0
HETATM   30  C   UNK     0       3.618   3.277  -1.511  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.511   0.910  -0.859  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.753   0.752  -1.140  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.611  -0.286  -0.835  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.295  -1.343  -1.722  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.446  -0.757  -3.133  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.625  -1.673  -1.102  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.548  -0.754   0.437  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.759  -1.141   1.404  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.272  -0.337   2.279  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.326  -2.536   1.629  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.232  -3.142   2.681  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.677  -3.173   2.378  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.046  -2.263   3.929  0.00  0.00           C+0
HETATM   44  N   UNK     0       1.100  -3.342   0.481  0.00  0.00           N+0
HETATM   45  C   UNK     0       2.068  -4.429   0.236  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.059  -3.275  -0.460  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.256  -4.378  -1.091  0.00  0.00           O+0
HETATM   48  H   UNK     0      -4.275  -5.084  -1.243  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.852  -3.452  -1.637  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.615  -4.280  -2.725  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.379  -4.292  -0.313  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.342  -2.849  -0.057  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.501  -3.369  -2.471  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.327  -1.310  -3.407  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.765  -1.916  -2.488  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.725  -0.699  -1.714  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.181  -1.522  -1.660  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.944   0.299   2.461  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.366  -0.749  -0.010  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.560  -1.012   1.695  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.509   0.985   2.219  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.771  -0.814   1.238  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.509   0.868   1.013  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.677  -0.024  -0.374  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.876   2.018  -0.641  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.400   2.499   0.246  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.829   2.841   0.948  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.957   3.023   2.036  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.798   1.529   2.935  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.464   2.062   1.794  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.604   1.576  -1.206  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.829   3.854   0.209  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.066   1.195  -0.432  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.535   2.519  -2.544  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.198   1.323  -3.127  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.826   1.654  -4.183  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.630   0.335  -3.023  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.949   3.969  -3.617  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.936   4.511  -1.913  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.312   3.559  -2.538  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.747   1.843   0.924  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.462   4.365   1.024  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.704   2.038   2.959  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.952   3.314   2.502  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.536   1.899   1.398  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.654   4.308   3.492  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.664   2.910   3.036  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.280   4.473   2.267  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.933   4.169  -0.942  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.795   3.503  -2.243  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.473   2.945  -2.100  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.654  -0.080  -1.352  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.638  -2.227  -1.749  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.337   0.343  -3.121  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.461  -0.991  -3.538  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.636  -1.155  -3.767  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.737  -1.304  -0.063  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.479  -1.368  -1.762  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.759  -2.792  -1.006  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.323  -2.531   2.214  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.822  -4.137   3.007  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.072  -4.174   2.733  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.261  -2.461   3.044  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.987  -3.091   1.339  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.699  -1.378   3.800  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.008  -1.920   3.970  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.358  -2.832   4.831  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.548  -5.297  -0.273  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.374  -4.862   1.211  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.873  -4.157  -0.436  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51   52                                             
CONECT    3    2    4    5   53                                             
CONECT    4    3   54   55   56                                             
CONECT    5    3    6   46   57                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   13   61                                             
CONECT   12   11   62   63   64                                             
CONECT   13   11   65   66   67                                             
CONECT   14    9   15   16                                                  
CONECT   15   14   68   69   70                                             
CONECT   16   14   17   18   71                                             
CONECT   17   16   72                                                       
CONECT   18   16   19   22   73                                             
CONECT   19   18   20   21   74                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   78   79   80                                             
CONECT   22   18   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29   81                                             
CONECT   26   25   27   28   82                                             
CONECT   27   26   83   84   85                                             
CONECT   28   26   86   87   88                                             
CONECT   29   25   30   31                                                  
CONECT   30   29   89   90   91                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37   92                                             
CONECT   34   33   35   36   93                                             
CONECT   35   34   94   95   96                                             
CONECT   36   34   97   98   99                                             
CONECT   37   33   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44  100                                             
CONECT   41   40   42   43  101                                             
CONECT   42   41  102  103  104                                             
CONECT   43   41  105  106  107                                             
CONECT   44   40   45   46                                                  
CONECT   45   44  108  109  110                                             
CONECT   46   44   47    5                                                  
CONECT   47   46                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   30                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   43                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  220    0
END

RDKit          3D

110110  0  0  0  0  0  0  0  0999 V2000
   -3.9553   -4.1079   -1.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8570   -3.4530   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -2.6404   -1.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7136   -1.5664   -2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690   -2.1164   -0.8719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2211   -1.3434    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.1029    1.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2493   -1.8760    2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816    0.1659    1.2980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2794   -0.1753    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    0.8154    1.1104 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₆₃N₃O₉

Average Mass

669.9010 Da

Monoisotopic Mass

669.45643 Da

IUPAC Name

(3S,6R,9S,12R,15S,17S,18R)-12-[(2R)-butan-2-yl]-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-tetrakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

Traditional Name

(3S,6R,9S,12R,15S,17S,18R)-12-[(2R)-butan-2-yl]-17-hydroxy-3,6,9,18-tetraisopropyl-4,10,16-trimethyl-15-(2-methylpropyl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone

CAS Registry Number

Not Available

SMILES

CCC(C)[C@H]1OC(=O)[C@H](CC(C)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)C1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C35H63N3O9/c1-16-23(12)29-32(41)38(15)26(20(6)7)35(44)46-28(22(10)11)31(40)37(14)25(19(4)5)34(43)45-27(21(8)9)30(39)36(13)24(17-18(2)3)33(42)47-29/h18-30,39H,16-17H2,1-15H3/t23?,24-,25-,26-,27+,28+,29+,30?/m0/s1

InChI Key

UBTDCNJVVJEHMG-WFQSNVLJSA-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, 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	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, 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, 151 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
[Torrubiella] hemipterigena	LOTUS Database	35616633
Verticillium	NPAtlas	15712668

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	4.21	ALOGPS
logP	6.16	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	5.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.99 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	177.15 m³·mol⁻¹	ChemAxon
Polarizability	72.92 Å³	ChemAxon
Number of Rings	1	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

NPA013315

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437851

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Enniatin O3 (NP0005696)

MOL for NP0005696 (Enniatin O3)

3D MOL for NP0005696 (Enniatin O3)

3D SDF for NP0005696 (Enniatin O3)

3D-SDF for NP0005696 (Enniatin O3)

PDB for NP0005696 (Enniatin O3)

3D PDB for NP0005696 (Enniatin O3)

SMILES for NP0005696 (Enniatin O3)

INCHI for NP0005696 (Enniatin O3)

Structure for NP0005696 (Enniatin O3)

3D Structure for NP0005696 (Enniatin O3)