NP-MRD: Showing NP-Card for Spicamycin (NP0021900)

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Record Information

Version

1.0

Created at

2021-01-06 07:09:05 UTC

Updated at

2021-07-15 17:37:36 UTC

NP-MRD ID

NP0021900

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Spicamycin

Provided By

NPAtlas

Description

Spicamycin is found in Streptomyces sp. It was first documented in 1983 (PMID: 6576995). Based on a literature review very few articles have been published on N-({[(2R,3R,4R,5R,6S)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108023D          

 95 97  0  0  0  0            999 V2000
   11.4842    2.0824    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    0.9087   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0654    0.7640   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9970   -0.3878    0.2880 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5555   -0.8079    0.2808 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3690   -2.1401    0.9867 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9007   -2.5421    1.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1029   -1.5563    1.7622 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6316   -1.8994    1.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0921   -1.9410    0.4440 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5944   -2.1864    0.3381 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8580   -1.0839    1.0772 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3834   -1.1151    0.9772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6619   -2.3180    1.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1855   -2.0909    1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0099   -1.9359   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -2.4271   -0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.3232   -0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -0.7272   -1.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2958   -0.2145   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.2983    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.2498   -1.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.7847   -0.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8969    0.0103   -0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8926   -0.9260   -1.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0658   -1.7219   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928   -0.3052   -3.3348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0437   -1.3602   -4.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9784    0.8813   -0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319    1.1723    0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4546    1.6232    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1533    2.6828    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5301    3.4493   -0.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1169    4.4791   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3794    4.8224   -0.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0654    4.0959   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3293    4.1900    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5054    3.1945    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3714    2.4833    1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    3.0063    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    1.9193    1.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6757    3.1245    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040    1.0503    0.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6012    1.7588    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7353    2.3658   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    1.7801    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.9500    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    1.0874   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258    1.7813   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    0.1202   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0015    0.3325   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6606   -1.1636   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3329   -0.2657    1.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551   -0.8338   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820   -0.0304    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8717   -2.9069    0.3505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8124   -2.0798    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300   -2.5396   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679   -3.5704    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1541   -0.5273    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4658   -1.4320    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.1023    2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5047   -2.8353    2.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5430   -2.8638   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3572   -1.0694   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -2.1498   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3465   -3.1902    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.0267    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.1010    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.2581    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -0.7348   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -2.5514    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -3.2453    0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -1.0716    1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -2.8666    1.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   -1.6182   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109   -1.2884   -2.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.2173   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    0.1788   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396    1.8729   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0337   -0.6704    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0430   -1.6225   -1.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4190   -1.6451   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1921    0.3783   -3.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9885    0.2186   -3.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4917   -2.1302   -3.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0610    0.1257    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0333    1.0897    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5541    5.0501   -1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4320    3.0216    1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2108    1.6563    1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1448    2.0375    2.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9063    3.2707   -0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8862    0.1059    1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129    2.3249    0.5790 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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 23  1  0  0  0  0
 40 32  1  0  0  0  0
 40 36  2  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  6  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  0  0  0  0
  4 53  1  0  0  0  0
  5 54  1  0  0  0  0
  5 55  1  0  0  0  0
  6 56  1  0  0  0  0
  6 57  1  0  0  0  0
  7 58  1  0  0  0  0
  7 59  1  0  0  0  0
  8 60  1  0  0  0  0
  8 61  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 64  1  0  0  0  0
 10 65  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  0  0  0  0
 12 69  1  0  0  0  0
 13 70  1  0  0  0  0
 13 71  1  0  0  0  0
 14 72  1  0  0  0  0
 14 73  1  0  0  0  0
 15 74  1  0  0  0  0
 15 75  1  0  0  0  0
 18 76  1  0  0  0  0
 19 77  1  0  0  0  0
 19 78  1  0  0  0  0
 22 79  1  0  0  0  0
 23 80  1  6  0  0  0
 24 81  1  1  0  0  0
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 26 83  1  0  0  0  0
 27 84  1  0  0  0  0
 27 85  1  0  0  0  0
 28 86  1  0  0  0  0
 30 87  1  1  0  0  0
 31 88  1  0  0  0  0
 34 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 41 92  1  1  0  0  0
 42 93  1  0  0  0  0
 43 94  1  1  0  0  0
 44 95  1  0  0  0  0
M  END

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   11.4842    2.0824    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    0.9087   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0654    0.7640   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9970   -0.3878    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -0.8079    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690   -2.1401    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9007   -2.5421    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029   -1.5563    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.8994    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -1.9410    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.1864    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -1.0839    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.1151    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.3180    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.0909    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -1.9359   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9575   -2.4271   -0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.3232   -0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -0.7272   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958   -0.2145   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785   -0.2983    0.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    0.2498   -1.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6674    0.7847   -0.5431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8969    0.0103   -0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8926   -0.9260   -1.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0658   -1.7219   -1.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9928   -0.3052   -3.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0437   -1.3602   -4.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9784    0.8813   -0.7701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1319    1.1723    0.6117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4546    1.6232    0.8593 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1533    2.6828    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5301    3.4493   -0.6515 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1169    4.4791   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3794    4.8224   -0.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0654    4.0959   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3293    4.1900    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5054    3.1945    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3714    2.4833    1.3675 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4515    3.0063    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9892    1.9193    1.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6757    3.1245    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7040    1.0503    0.9940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6012    1.7588    1.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7353    2.3658   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9509    1.7801    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    2.9500    0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3812    1.0874   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9258    1.7813   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061    0.1202   -2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0015    0.3325   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108023D          

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 31 88  1  0  0  0  0
 34 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  0  0  0  0
 41 92  1  1  0  0  0
 42 93  1  0  0  0  0
 43 94  1  1  0  0  0
 44 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021900

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]([H])(O[H])[C@]1([H])O[C@]([H])(N([H])C2=NC([H])=NC3=C2N([H])C([H])=N3)[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])N([H])C(=O)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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20-,23+,25+,26+,27-,30-/m0/s1

> <INCHI_KEY>
YBZRLMLGUBIIDN-NZSGCTDASA-N

> <FORMULA>
C30H51N7O7

> <MOLECULAR_WEIGHT>
621.78

> <EXACT_MASS>
621.38499701

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.90188060572886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-[(7H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.6129972493333309

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.236758018966556

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.109197147204101

> <JCHEM_PKA_STRONGEST_BASIC>
3.1812177524021092

> <JCHEM_POLAR_SURFACE_AREA>
214.83999999999995

> <JCHEM_REFRACTIVITY>
165.62979999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 97  0  0  0  0  0  0  0  0999 V2000
   11.4842    2.0824    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    0.9087   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0654    0.7640   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9970   -0.3878    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -0.8079    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690   -2.1401    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9007   -2.5421    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029   -1.5563    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.8994    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -1.9410    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.1864    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -1.0839    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.1151    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.3180    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.0909    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9575   -2.4271   -0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1889   -0.7272   -1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3812    1.0874   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1551   -0.8338   -0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8124   -2.0798    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8679   -3.5704    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1541   -0.5273    1.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3572   -1.0694   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3465   -3.1902    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924   -1.0267    2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2112   -0.1010    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.2581    1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8422   -2.5514    2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9008   -3.2453    0.8948 H   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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
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 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 30 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 43 23  1  0
 40 32  1  0
 40 36  2  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  6
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
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 13 70  1  0
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 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 22 79  1  0
 23 80  1  6
 24 81  1  1
 25 82  1  6
 26 83  1  0
 27 84  1  0
 27 85  1  0
 28 86  1  0
 30 87  1  1
 31 88  1  0
 34 89  1  0
 38 90  1  0
 39 91  1  0
 41 92  1  1
 42 93  1  0
 43 94  1  1
 44 95  1  0
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      11.484   2.082   0.122  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.263   0.909  -0.427  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.065   0.764  -1.894  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.997  -0.388   0.288  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.556  -0.808   0.281  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.369  -2.140   0.987  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.901  -2.542   1.010  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.103  -1.556   1.762  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.632  -1.899   1.817  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.092  -1.941   0.444  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.594  -2.186   0.338  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.858  -1.084   1.077  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.383  -1.115   0.977  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.662  -2.318   1.454  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.186  -2.091   1.226  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.010  -1.936  -0.267  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.958  -2.427  -0.976  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.116  -1.323  -0.805  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.189  -0.727  -1.390  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.296  -0.215  -0.441  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.978  -0.298   0.760  0.00  0.00           O+0
HETATM   22  N   UNK     0      -4.474   0.250  -1.008  0.00  0.00           N+0
HETATM   23  C   UNK     0      -5.667   0.785  -0.543  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.897   0.010  -0.825  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.893  -0.926  -1.982  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.066  -1.722  -1.855  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.993  -0.305  -3.335  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.044  -1.360  -4.282  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.978   0.881  -0.770  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.132   1.172   0.612  0.00  0.00           C+0
HETATM   31  N   UNK     0      -9.455   1.623   0.859  0.00  0.00           N+0
HETATM   32  C   UNK     0     -10.153   2.683   0.261  0.00  0.00           C+0
HETATM   33  N   UNK     0      -9.530   3.449  -0.652  0.00  0.00           N+0
HETATM   34  C   UNK     0     -10.117   4.479  -1.255  0.00  0.00           C+0
HETATM   35  N   UNK     0     -11.379   4.822  -0.991  0.00  0.00           N+0
HETATM   36  C   UNK     0     -12.065   4.096  -0.093  0.00  0.00           C+0
HETATM   37  N   UNK     0     -13.329   4.190   0.362  0.00  0.00           N+0
HETATM   38  C   UNK     0     -13.505   3.195   1.256  0.00  0.00           C+0
HETATM   39  N   UNK     0     -12.371   2.483   1.367  0.00  0.00           N+0
HETATM   40  C   UNK     0     -11.451   3.006   0.550  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.989   1.919   1.178  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.676   3.124   0.618  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.704   1.050   0.994  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.601   1.759   1.377  0.00  0.00           O+0
HETATM   45  H   UNK     0      10.735   2.366  -0.679  0.00  0.00           H+0
HETATM   46  H   UNK     0      10.951   1.780   1.039  0.00  0.00           H+0
HETATM   47  H   UNK     0      12.136   2.950   0.283  0.00  0.00           H+0
HETATM   48  H   UNK     0      13.381   1.087  -0.278  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.926   1.781  -2.319  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.206   0.120  -2.114  0.00  0.00           H+0
HETATM   51  H   UNK     0      13.002   0.333  -2.353  0.00  0.00           H+0
HETATM   52  H   UNK     0      12.661  -1.164  -0.145  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.333  -0.266   1.353  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.155  -0.834  -0.739  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.982  -0.030   0.817  0.00  0.00           H+0
HETATM   56  H   UNK     0      10.872  -2.907   0.351  0.00  0.00           H+0
HETATM   57  H   UNK     0      10.812  -2.080   1.982  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.530  -2.540  -0.055  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.868  -3.570   1.445  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.154  -0.527   1.347  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.466  -1.432   2.827  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.175  -1.102   2.469  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.505  -2.835   2.383  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.543  -2.864  -0.047  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.357  -1.069  -0.157  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.340  -2.150  -0.734  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.346  -3.190   0.710  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.192  -1.027   2.161  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.211  -0.101   0.650  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.031  -0.258   1.661  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.063  -0.735  -0.021  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.842  -2.551   2.512  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.901  -3.245   0.895  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.043  -1.072   1.635  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.442  -2.867   1.655  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.640  -1.618  -2.066  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.811  -1.288  -2.140  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.880   0.217  -1.950  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.454   0.179  -2.114  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.740   1.873  -0.922  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.034  -0.670   0.092  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.043  -1.623  -1.852  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.419  -1.645  -0.936  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.192   0.378  -3.634  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.989   0.219  -3.436  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.492  -2.130  -3.804  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.061   0.126   1.072  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.033   1.090   1.621  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.554   5.050  -1.988  0.00  0.00           H+0
HETATM   90  H   UNK     0     -14.432   3.022   1.791  0.00  0.00           H+0
HETATM   91  H   UNK     0     -12.211   1.656   1.987  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.145   2.038   2.288  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.906   3.271  -0.308  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.886   0.106   1.479  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.313   2.325   0.579  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3    4   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   52   53                                             
CONECT    5    4    6   54   55                                             
CONECT    6    5    7   56   57                                             
CONECT    7    6    8   58   59                                             
CONECT    8    7    9   60   61                                             
CONECT    9    8   10   62   63                                             
CONECT   10    9   11   64   65                                             
CONECT   11   10   12   66   67                                             
CONECT   12   11   13   68   69                                             
CONECT   13   12   14   70   71                                             
CONECT   14   13   15   72   73                                             
CONECT   15   14   16   74   75                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   76                                                  
CONECT   19   18   20   77   78                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   79                                                  
CONECT   23   22   24   43   80                                             
CONECT   24   23   25   29   81                                             
CONECT   25   24   26   27   82                                             
CONECT   26   25   83                                                       
CONECT   27   25   28   84   85                                             
CONECT   28   27   86                                                       
CONECT   29   24   30                                                       
CONECT   30   29   31   41   87                                             
CONECT   31   30   32   88                                                  
CONECT   32   31   33   40                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   89                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   90                                                  
CONECT   39   38   40   91                                                  
CONECT   40   39   32   36                                                  
CONECT   41   30   42   43   92                                             
CONECT   42   41   93                                                       
CONECT   43   41   44   23   94                                             
CONECT   44   43   95                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62    9                                                            
CONECT   63    9                                                            
CONECT   64   10                                                            
CONECT   65   10                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   14                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   34                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  194    0
END

RDKit          3D

95 97  0  0  0  0  0  0  0  0999 V2000
   11.4842    2.0824    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    0.9087   -0.4265 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0654    0.7640   -1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9970   -0.3878    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5555   -0.8079    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3690   -2.1401    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9007   -2.5421    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1029   -1.5563    1.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.8994    1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -1.9410    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944   -2.1864    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8580   -1.0839    1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -1.1151    0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6619   -2.3180    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -2.0909    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3812    1.0874   -0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8124   -2.0798    1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3572   -1.0694   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -2.1498   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3129    2.3249    0.5790 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  1  0
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 14 72  1  0
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 30 87  1  1
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 34 89  1  0
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 41 92  1  1
 42 93  1  0
 43 94  1  1
 44 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-({[(2R,3R,4R,5R,6S)-2-(1,2-dihydroxyethyl)-4,5-dihydroxy-6-[(9H-purin-6-yl)amino]oxan-3-yl]-C-hydroxycarbonimidoyl}methyl)-14-methylpentadecanimidate	Generator

Chemical Formula

C₃₀H₅₁N₇O₇

Average Mass

621.7800 Da

Monoisotopic Mass

621.38500 Da

IUPAC Name

N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-[(7H-purin-6-yl)amino]oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

Traditional Name

N-({[(2R,3R,4R,5R,6S)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxy-6-(7H-purin-6-ylamino)oxan-3-yl]carbamoyl}methyl)-14-methylpentadecanamide

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCCCC(=O)NCC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](NC2=NC=NC3=C2NC=N3)O[C@H]1C(O)CO

InChI Identifier

InChI=1S/C30H51N7O7/c1-19(2)13-11-9-7-5-3-4-6-8-10-12-14-21(40)31-15-22(41)36-23-25(42)26(43)30(44-27(23)20(39)16-38)37-29-24-28(33-17-32-24)34-18-35-29/h17-20,23,25-27,30,38-39,42-43H,3-16H2,1-2H3,(H,31,40)(H,36,41)(H2,32,33,34,35,37)/t20?,23-,25-,26-,27+,30+/m1/s1

InChI Key

YBZRLMLGUBIIDN-NZSGCTDASA-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 sp.	NPAtlas	6576995

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.51	ALOGPS
logP	1.61	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	214.84 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	165.63 m³·mol⁻¹	ChemAxon
Polarizability	69.9 Å³	ChemAxon
Number of Rings	3	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

NPA004363

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8230208

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10054648

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hayakawa Y, Nakagawa M, Kawai H, Tanabe K, Nakayama H, Shimazu A, Seto H, Otake N: Studies on the differentiation inducers of myeloid leukemic cells. III. Spicamycin, a new inducer of differentiation of HL-60 human promyelocytic leukemia cells. J Antibiot (Tokyo). 1983 Jul;36(7):934-7. doi: 10.7164/antibiotics.36.934. [PubMed:6576995 ]

Showing NP-Card for Spicamycin (NP0021900)

MOL for NP0021900 (Spicamycin)

3D MOL for NP0021900 (Spicamycin)

3D SDF for NP0021900 (Spicamycin)

3D-SDF for NP0021900 (Spicamycin)

PDB for NP0021900 (Spicamycin)

3D PDB for NP0021900 (Spicamycin)

SMILES for NP0021900 (Spicamycin)

INCHI for NP0021900 (Spicamycin)

Structure for NP0021900 (Spicamycin)

3D Structure for NP0021900 (Spicamycin)