NP-MRD: Showing NP-Card for Tunicamycin C (NP0021673)

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Record Information

Version

2.0

Created at

2021-01-06 06:57:04 UTC

Updated at

2021-07-15 17:36:58 UTC

NP-MRD ID

NP0021673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tunicamycin C

Provided By

NPAtlas

Description

Tunicamycin C is found in Streptomyces lysosuperificus. Based on a literature review very few articles have been published on (2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2R)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

117120  0  0  0  0            999 V2000
   -0.1197   -5.4265   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -5.0441   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -5.0323   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.7357   -0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -4.3476    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0274   -3.0168    0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -2.1822   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.9792   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8021   -0.7355   -1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.2309   -0.8591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8979    0.2046   -1.8311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0671    1.0599   -1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6524    0.7511   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    2.5083   -1.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4812    2.9521   -3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    4.2822   -3.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1873    4.7063   -4.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354    6.0199   -4.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    6.5263   -5.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8759    5.6534   -6.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1905    6.0997   -8.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7255    4.3430   -6.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3875    3.8812   -5.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2503    2.6532   -5.2779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    4.5103   -2.2901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7026    5.0998   -1.0894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4700    3.0626   -2.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1627    3.0025   -0.8497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336    1.5209   -0.7155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2973    1.7697   -1.8862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626    1.3506    0.4012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2180    2.5035    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0944    0.2143   -0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0327   -0.0611    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.3031    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466   -0.2640   -0.9137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4531   -0.6067    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368   -0.6996    2.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.0130    3.1869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0036   -1.1252    2.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4140    0.1927    1.7644 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5669    0.0996    0.8191 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8271   -0.4819    1.3566 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8380   -0.4703    0.2229 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1657   -1.0186    0.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9982   -0.3756    1.5761 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4841    1.0042    1.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4719    2.0818    1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3335    1.4021    2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -3.0782    2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -3.5144    3.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2813   -2.3938    3.6071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2609   -2.8975    4.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429   -4.6514    2.5231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5435   -5.6045    3.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -5.3692    1.4030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2211   -6.4466    0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -5.1649   -3.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561   -6.4926   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -4.8392   -2.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453   -4.7768   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -4.3384   -0.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0275   -2.5150    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861   -0.8977    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949   -0.1657    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    0.3030   -2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -0.8725   -1.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9269    0.6904   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1876    1.3138    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6263    3.1416   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993    4.9482   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1797    6.7103   -3.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8022    7.5760   -6.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743    3.6744   -7.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8545    5.0837   -2.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7619    5.4506   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9258    2.6372   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9627    3.5809   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    2.3824   -0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136    2.4440   -2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266    1.0974    1.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299    2.8464    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    0.4347   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872   -0.0880    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3997   -0.8299    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -0.5391    3.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -0.1801    3.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955   -1.9822    3.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -1.4772    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -1.9119    1.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.8442    2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259    0.8171    1.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    1.1690    0.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4033   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6462   -1.5665    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2487    0.0418    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3906   -1.1513   -0.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092    0.5083   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0586   -2.1053    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7373   -1.0662   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   -1.0255    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -0.5079    2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1993    0.9983    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    2.3261    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5042    1.8581    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8217    3.0601    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3100    0.8344    2.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7283    1.1601    3.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5193    2.4912    2.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -3.9254    3.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444   -1.7717    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6977   -1.6774    4.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6758   -3.7093    4.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506   -4.2099    2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640   -6.1003    3.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -5.7187    1.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -6.2255    0.1357 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
  2  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  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  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
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56  5  1  0  0  0  0
 33  8  1  0  0  0  0
 27 14  1  0  0  0  0
 23 17  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  1 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  6  0  0  0
  6 63  1  1  0  0  0
  8 64  1  1  0  0  0
 10 65  1  1  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  6  0  0  0
 13 69  1  0  0  0  0
 14 70  1  1  0  0  0
 16 71  1  1  0  0  0
 18 72  1  0  0  0  0
 19 73  1  0  0  0  0
 22 74  1  0  0  0  0
 25 75  1  6  0  0  0
 26 76  1  0  0  0  0
 27 77  1  6  0  0  0
 28 78  1  0  0  0  0
 29 79  1  1  0  0  0
 30 80  1  0  0  0  0
 31 81  1  1  0  0  0
 32 82  1  0  0  0  0
 33 83  1  6  0  0  0
 34 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 40 90  1  0  0  0  0
 41 91  1  0  0  0  0
 41 92  1  0  0  0  0
 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 44 97  1  0  0  0  0
 44 98  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
 47103  1  6  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 49107  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 51110  1  1  0  0  0
 52111  1  0  0  0  0
 52112  1  0  0  0  0
 53113  1  0  0  0  0
 54114  1  6  0  0  0
 55115  1  0  0  0  0
 56116  1  1  0  0  0
 57117  1  0  0  0  0
M  END

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   -0.1197   -5.4265   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -5.0441   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -5.0323   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.7357   -0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -4.3476    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0274   -3.0168    0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -2.1822   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.9792   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8021   -0.7355   -1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7766    0.2309   -0.8591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8979    0.2046   -1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    1.0599   -1.6095 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6524    0.7511   -0.3492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0212    2.5083   -1.8257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4812    2.9521   -3.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    4.2822   -3.1321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1873    4.7063   -4.4692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3354    6.0199   -4.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    6.5263   -5.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108013D          

117120  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[C@@]([H])(O[H])[C@@]3([H])O[C@@]([H])(N4C([H])=C([H])C(=O)N([H])C4=O)[C@]([H])(O[H])[C@]3([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])N([H])C(=O)C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
YJQCOFNZVFGCAF-WPTOCQRYSA-N

> <FORMULA>
C37H60N4O16

> <MOLECULAR_WEIGHT>
816.899

> <EXACT_MASS>
816.400431868

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
85.54697359866887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(2S,3R,4R,5R,6R)-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-1.6253184320000005

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.916844322594098

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.698617107661153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5179609021292784

> <JCHEM_POLAR_SURFACE_AREA>
306.37

> <JCHEM_REFRACTIVITY>
195.65800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2S,3R,4R,5R,6R)-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
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   12.3335    1.4021    2.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4432   -3.0782    2.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4138   -3.5144    3.0936 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.120  -5.426  -2.781  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.287  -5.044  -1.921  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.392  -5.032  -2.567  0.00  0.00           O+0
HETATM    4  N   UNK     0      -1.201  -4.736  -0.583  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.316  -4.348   0.292  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.027  -3.017   0.897  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.442  -2.182  -0.010  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.035  -0.979  -0.157  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.802  -0.736  -1.292  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.777   0.231  -0.859  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.898   0.205  -1.831  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.067   1.060  -1.609  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.652   0.751  -0.349  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.021   2.508  -1.826  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.481   2.952  -3.023  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.824   4.282  -3.132  0.00  0.00           C+0
HETATM   17  N   UNK     0      -6.187   4.706  -4.469  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.335   6.020  -4.708  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.672   6.526  -5.930  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.876   5.653  -6.990  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.191   6.100  -8.141  0.00  0.00           O+0
HETATM   22  N   UNK     0      -6.726   4.343  -6.740  0.00  0.00           N+0
HETATM   23  C   UNK     0      -6.388   3.881  -5.501  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.250   2.653  -5.278  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.079   4.510  -2.290  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.703   5.100  -1.089  0.00  0.00           O+0
HETATM   27  C   UNK     0      -7.470   3.063  -2.026  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.163   3.002  -0.850  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.034   1.521  -0.716  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.297   1.770  -1.886  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.963   1.351   0.401  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.218   2.503   0.540  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.094   0.214  -0.032  0.00  0.00           C+0
HETATM   34  N   UNK     0      -0.033  -0.061   0.891  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.260  -0.303   0.360  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.447  -0.264  -0.914  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.453  -0.607   1.129  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.537  -0.700   2.431  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.786  -1.013   3.187  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.004  -1.125   2.342  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.414   0.193   1.764  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.567   0.100   0.819  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.827  -0.482   1.357  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.838  -0.470   0.223  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.166  -1.019   0.550  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.998  -0.376   1.576  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.484   1.004   1.350  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.472   2.082   1.172  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.334   1.402   2.578  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.443  -3.078   2.170  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.414  -3.514   3.094  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.281  -2.394   3.607  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.261  -2.898   4.496  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.243  -4.651   2.523  0.00  0.00           C+0
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HETATM   62  H   UNK     0      -3.228  -4.338  -0.310  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.027  -2.515   1.141  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.786  -0.898   0.686  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.095  -0.166   0.155  0.00  0.00           H+0
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HETATM   67  H   UNK     0      -5.274  -0.873  -1.839  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.927   0.690  -2.321  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.188   1.314   0.324  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.626   3.142  -1.004  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.999   4.948  -2.785  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.180   6.710  -3.890  0.00  0.00           H+0
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HETATM   75  H   UNK     0      -7.854   5.084  -2.800  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.762   5.451  -1.122  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.926   2.637  -2.911  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.963   3.581  -0.951  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.623   2.382  -0.406  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.714   2.444  -2.451  0.00  0.00           H+0
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HETATM   89  H   UNK     0       5.864  -1.477   2.968  0.00  0.00           H+0
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HETATM   91  H   UNK     0       5.803   0.844   2.629  0.00  0.00           H+0
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HETATM   93  H   UNK     0       6.809   1.169   0.529  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.262  -0.403  -0.133  0.00  0.00           H+0
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HETATM   96  H   UNK     0       8.249   0.042   2.217  0.00  0.00           H+0
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HETATM   98  H   UNK     0       8.909   0.508  -0.258  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.059  -2.105   0.838  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.737  -1.066  -0.432  0.00  0.00           H+0
HETATM  101  H   UNK     0      11.930  -1.026   1.685  0.00  0.00           H+0
HETATM  102  H   UNK     0      10.486  -0.508   2.565  0.00  0.00           H+0
HETATM  103  H   UNK     0      12.199   0.998   0.461  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.382   2.326   0.069  0.00  0.00           H+0
HETATM  105  H   UNK     0       9.504   1.858   1.604  0.00  0.00           H+0
HETATM  106  H   UNK     0      10.822   3.060   1.608  0.00  0.00           H+0
HETATM  107  H   UNK     0      13.310   0.834   2.560  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.728   1.160   3.474  0.00  0.00           H+0
HETATM  109  H   UNK     0      12.519   2.491   2.528  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.857  -3.925   3.960  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.744  -1.772   2.833  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.698  -1.677   4.262  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.676  -3.709   4.173  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.151  -4.210   2.061  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.364  -6.100   3.299  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.499  -5.719   1.743  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.732  -6.226   0.136  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   61                                                  
CONECT    5    4    6   56   62                                             
CONECT    6    5    7   50   63                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   33   64                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   29   65                                             
CONECT   11   10   12   66   67                                             
CONECT   12   11   13   14   68                                             
CONECT   13   12   69                                                       
CONECT   14   12   15   27   70                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25   71                                             
CONECT   17   16   18   23                                                  
CONECT   18   17   19   72                                                  
CONECT   19   18   20   73                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   74                                                  
CONECT   23   22   24   17                                                  
CONECT   24   23                                                            
CONECT   25   16   26   27   75                                             
CONECT   26   25   76                                                       
CONECT   27   25   28   14   77                                             
CONECT   28   27   78                                                       
CONECT   29   10   30   31   79                                             
CONECT   30   29   80                                                       
CONECT   31   29   32   33   81                                             
CONECT   32   31   82                                                       
CONECT   33   31   34    8   83                                             
CONECT   34   33   35   84                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   85                                                  
CONECT   38   37   39   86                                                  
CONECT   39   38   40   87   88                                             
CONECT   40   39   41   89   90                                             
CONECT   41   40   42   91   92                                             
CONECT   42   41   43   93   94                                             
CONECT   43   42   44   95   96                                             
CONECT   44   43   45   97   98                                             
CONECT   45   44   46   99  100                                             
CONECT   46   45   47  101  102                                             
CONECT   47   46   48   49  103                                             
CONECT   48   47  104  105  106                                             
CONECT   49   47  107  108  109                                             
CONECT   50    6   51                                                       
CONECT   51   50   52   54  110                                             
CONECT   52   51   53  111  112                                             
CONECT   53   52  113                                                       
CONECT   54   51   55   56  114                                             
CONECT   55   54  115                                                       
CONECT   56   54   57    5  116                                             
CONECT   57   56  117                                                       
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    8                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   16                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   22                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   47                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   49                                                            
CONECT  109   49                                                            
CONECT  110   51                                                            
CONECT  111   52                                                            
CONECT  112   52                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   55                                                            
CONECT  116   56                                                            
CONECT  117   57                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  240    0
END

RDKit          3D

117120  0  0  0  0  0  0  0  0999 V2000
   -0.1197   -5.4265   -2.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -5.0441   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916   -5.0323   -2.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.7357   -0.5834 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156   -4.3476    0.2924 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0274   -3.0168    0.8973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4422   -2.1822   -0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0355   -0.9792   -0.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8021   -0.7355   -1.2916 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  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  1  0
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 16 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 10 29  1  0
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 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
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 41 42  1  0
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 46 47  1  0
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  6 50  1  0
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 51 52  1  0
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 56 57  1  0
 56  5  1  0
 33  8  1  0
 27 14  1  0
 23 17  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  5 62  1  6
  6 63  1  1
  8 64  1  1
 10 65  1  1
 11 66  1  0
 11 67  1  0
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 16 71  1  1
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 19 73  1  0
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 25 75  1  6
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 27 77  1  6
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 31 81  1  1
 32 82  1  0
 33 83  1  6
 34 84  1  0
 37 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  0
 41 92  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
 47103  1  6
 48104  1  0
 48105  1  0
 48106  1  0
 49107  1  0
 49108  1  0
 49109  1  0
 51110  1  1
 52111  1  0
 52112  1  0
 53113  1  0
 54114  1  6
 55115  1  0
 56116  1  1
 57117  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(2R)-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enimidate	Generator

Chemical Formula

C₃₇H₆₀N₄O₁₆

Average Mass

816.8990 Da

Monoisotopic Mass

816.40043 Da

IUPAC Name

(2E)-N-[(2S,3R,4R,5R,6R)-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide

Traditional Name

(2E)-N-[(2S,3R,4R,5R,6R)-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-2-{[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-3-yl]-12-methyltridec-2-enamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCC\C=C\C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C[C@@H](O)[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=CC(=O)NC2=O)O[C@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O

InChI Identifier

InChI=1S/C37H60N4O16/c1-18(2)12-10-8-6-4-5-7-9-11-13-23(45)39-26-30(50)27(47)21(54-36(26)57-35-25(38-19(3)43)29(49)28(48)22(17-42)55-35)16-20(44)33-31(51)32(52)34(56-33)41-15-14-24(46)40-37(41)53/h11,13-15,18,20-22,25-36,42,44,47-52H,4-10,12,16-17H2,1-3H3,(H,38,43)(H,39,45)(H,40,46,53)/b13-11+/t20-,21-,22+,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35+,36+/m1/s1

InChI Key

YJQCOFNZVFGCAF-WPTOCQRYSA-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 lysosuperificus	NPAtlas	5572750

Species Where Detected

Species Name	Source	Reference
Streptomyces griseoflavus JA 10124	KNApSAcK Database	22123792

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	0.9	ALOGPS
logP	-1.6	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.7	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	306.37 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	195.66 m³·mol⁻¹	ChemAxon
Polarizability	85.55 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009017

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17347361

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tunicamycin C (NP0021673)

MOL for NP0021673 (Tunicamycin C)

3D MOL for NP0021673 (Tunicamycin C)

3D SDF for NP0021673 (Tunicamycin C)

3D-SDF for NP0021673 (Tunicamycin C)

PDB for NP0021673 (Tunicamycin C)

3D PDB for NP0021673 (Tunicamycin C)

SMILES for NP0021673 (Tunicamycin C)

INCHI for NP0021673 (Tunicamycin C)

Structure for NP0021673 (Tunicamycin C)

3D Structure for NP0021673 (Tunicamycin C)