MiMeDB: Showing metabocard for Pradimicin-T1 (MMDBc0016258)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:56:42 UTC

Update Date

2022-08-31 06:40:43 UTC

Metabolite ID

MMDBc0016258

Metabolite Identification

Common Name

Pradimicin-T1

Description

Pradimicin-T1 belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on Pradimicin-T1.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108562D          

 81 88  0  0  1  0            999 V2000
    5.3085   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0735   -1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992   -1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.4695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7976   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1011   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -5.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8661   -1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -6.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -4.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -5.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -5.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -0.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -2.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679   -0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -1.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -3.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -5.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -1.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -5.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 25  1  0  0  0  0
 29 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 21  2  0  0  0  0
 32 24  1  0  0  0  0
 33 23  2  0  0  0  0
 33 25  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 37 16  1  0  0  0  0
 37 29  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 21  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43  7  1  4  0  0  0
 43 39  2  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  2  0  0  0  0
 48 20  1  0  0  0  0
 49 26  1  0  0  0  0
 50 27  2  0  0  0  0
 51 28  2  0  0  0  0
 29 52  1  6  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 39  1  0  0  0  0
 61  8  1  0  0  0  0
 61 40  1  0  0  0  0
 62  9  1  0  0  0  0
 62 41  1  0  0  0  0
 63 11  1  0  0  0  0
 63 42  1  0  0  0  0
 64 12  1  0  0  0  0
 64 40  1  0  0  0  0
 37 65  1  1  0  0  0
 65 42  1  0  0  0  0
 66 38  1  0  0  0  0
 66 41  1  0  0  0  0
 67 11  1  0  0  0  0
 68 18  1  0  0  0  0
 69 19  1  0  0  0  0
 70 26  1  0  0  0  0
 29 71  1  1  0  0  0
 72 30  1  0  0  0  0
 73 31  1  0  0  0  0
 74 34  1  0  0  0  0
 75 35  1  0  0  0  0
 76 36  1  0  0  0  0
 37 77  1  6  0  0  0
 78 38  1  0  0  0  0
 79 40  1  0  0  0  0
 80 41  1  0  0  0  0
 81 42  1  0  0  0  0
M  END


  Mrv1652305152108562D          

 81 88  0  0  1  0            999 V2000
    5.3085   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471   -1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -5.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4013   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7048   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0234   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6363   -3.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398   -2.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9958   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0735   -1.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -6.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -4.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9305   -3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2992   -1.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -2.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1563   -3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.4695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7976   -4.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8753   -0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -3.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -0.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.6983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1011   -1.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105   -4.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4882   -0.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -5.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -1.6983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884   -3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8661   -1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -6.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0919   -2.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4381   -1.3551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -4.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3361   -0.6686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921   -5.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698    0.2466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -4.2153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -5.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5250   -5.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -3.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6864   -1.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121   -2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179   -4.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213   -1.1263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6956   -0.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974   -2.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5903   -4.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6679   -0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8937   -1.2407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -3.9864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2808   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995   -5.3593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6771    0.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029   -0.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195   -1.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5066   -1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -5.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    0.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5158   -0.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 10  3  2  0  0  0  0
 11  2  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  2  0  0  0  0
 15  6  1  0  0  0  0
 16  3  1  0  0  0  0
 17  5  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22 13  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 26 11  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 13  1  0  0  0  0
 28 25  1  0  0  0  0
 29 14  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32 21  2  0  0  0  0
 32 24  1  0  0  0  0
 33 23  2  0  0  0  0
 33 25  1  0  0  0  0
 34 30  1  0  0  0  0
 35 31  1  0  0  0  0
 37 16  1  0  0  0  0
 37 29  1  0  0  0  0
 38 26  1  0  0  0  0
 38 36  1  0  0  0  0
 39 21  1  0  0  0  0
 40 34  1  0  0  0  0
 41 35  1  0  0  0  0
 42 36  1  0  0  0  0
 43  7  1  4  0  0  0
 43 39  2  0  0  0  0
 44 17  1  0  0  0  0
 45 18  1  0  0  0  0
 46 19  1  0  0  0  0
 47 20  2  0  0  0  0
 48 20  1  0  0  0  0
 49 26  1  0  0  0  0
 50 27  2  0  0  0  0
 51 28  2  0  0  0  0
 29 52  1  6  0  0  0
 53 30  1  0  0  0  0
 54 31  1  0  0  0  0
 55 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57 34  1  0  0  0  0
 58 35  1  0  0  0  0
 59 36  1  0  0  0  0
 60 39  1  0  0  0  0
 61  8  1  0  0  0  0
 61 40  1  0  0  0  0
 62  9  1  0  0  0  0
 62 41  1  0  0  0  0
 63 11  1  0  0  0  0
 63 42  1  0  0  0  0
 64 12  1  0  0  0  0
 64 40  1  0  0  0  0
 37 65  1  1  0  0  0
 65 42  1  0  0  0  0
 66 38  1  0  0  0  0
 66 41  1  0  0  0  0
 67 11  1  0  0  0  0
 68 18  1  0  0  0  0
 69 19  1  0  0  0  0
 70 26  1  0  0  0  0
 29 71  1  1  0  0  0
 72 30  1  0  0  0  0
 73 31  1  0  0  0  0
 74 34  1  0  0  0  0
 75 35  1  0  0  0  0
 76 36  1  0  0  0  0
 37 77  1  6  0  0  0
 78 38  1  0  0  0  0
 79 40  1  0  0  0  0
 80 41  1  0  0  0  0
 81 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016258

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1(O)COC([H])(OC2=CC3=C(C(O)=C2)C(=O)C2=C(C(O)=C4C(=C2)[C@]([H])(O)[C@@]([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(OC5([H])OCC([H])(O)C([H])(O)C5([H])O)C2([H])O)C2=C4C(O)=C(C(O)=NCC(O)=O)C(C)=C2)C3=O)C([H])(O)C1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C42H45NO23/c1-10-3-16-24(32(55)21(10)39(60)43-7-20(47)48)23-14(29(52)37(16)65-42-36(59)38(26(49)11(2)63-42)66-41-35(58)31(54)19(46)9-62-41)6-15-25(33(23)56)28(51)13-4-12(5-17(44)22(13)27(15)50)64-40-34(57)30(53)18(45)8-61-40/h3-6,11,18-19,26,29-31,34-38,40-42,44-46,49,52-59H,7-9H2,1-2H3,(H,43,60)(H,47,48)/t11?,18?,19?,26?,29-,30?,31?,34?,35?,36?,37-,38?,40?,41?,42?/m0/s1

> <INCHI_KEY>
GVEWVQWSVLNZPE-OWSWPROSSA-N

> <FORMULA>
C42H45NO23

> <MOLECULAR_WEIGHT>
931.806

> <EXACT_MASS>
931.238236713

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
90.34126321193976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[(10S,11S)-10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-7-methyl-15,22-dioxo-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.0981454626666681

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.8334265821734075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.086453581355555

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470641588629993

> <JCHEM_POLAR_SURFACE_AREA>
402.17000000000013

> <JCHEM_REFRACTIVITY>
214.3389000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(10S,11S)-10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-7-methyl-15,22-dioxo-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       9.909  -7.014   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.019  -5.946   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.060  -5.092   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.297  -7.655   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.147  -5.733   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.141  -3.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.539 -11.072   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.216  -5.946   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.827  -3.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.430  -6.587   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.649  -4.452   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.777  -7.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.188  -6.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.621  -3.811   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.032  -4.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.580  -4.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.037  -4.665   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.325  -7.014   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.937  -2.102   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.019 -11.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.320  -7.655   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.558  -5.092   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.991  -5.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.470  -5.733   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.401  -5.946   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.759  -3.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.448  -4.024   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.292  -7.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.731  -2.743   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.956  -8.509   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.567  -0.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.840  -7.228   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.881  -6.374   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.476  -8.936   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.088  -0.180   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.909  -1.462   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.210  -3.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.389  -1.889   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.690  -9.150   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.366  -7.868   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.978  -1.248   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.799  -2.529   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0       9.169  -9.577   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -3.407  -3.170   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.805  -6.587   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      18.417  -2.529   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      12.128 -10.431   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      11.389 -12.994   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      13.238  -3.811   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.818  -2.529   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.662  -8.509   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.361  -1.248   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -10.065  -9.577   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.677   0.460   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.731  -8.296   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       3.251  -7.868   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -7.106 -10.431   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.718   1.315   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.539   0.033   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.580 -10.218   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.736  -6.374   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      14.348  -2.743   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.169  -4.024   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.887  -8.296   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       7.320  -2.102   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.498  -0.821   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0      12.128  -4.879   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.435  -8.082   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      18.047  -1.035   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      12.868  -2.316   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.840  -1.675   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.846  -7.441   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      15.458  -1.675   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.586 -10.004   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      16.197   0.887   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.019  -0.394   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.690  -3.597   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.279  -2.957   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.996  -9.363   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.608   0.247   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.430  -1.035   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   11                                                            
CONECT    3   10   16                                                       
CONECT    4   12   13                                                       
CONECT    5   12   17                                                       
CONECT    6   14   15                                                       
CONECT    7   20   43                                                       
CONECT    8   18   61                                                       
CONECT    9   19   62                                                       
CONECT   10    1    3   21                                                  
CONECT   11    2   26   63   67                                             
CONECT   12    4    5   64                                                  
CONECT   13    4   22   28                                                  
CONECT   14    6   23   29                                                  
CONECT   15    6   25   27                                                  
CONECT   16    3   24   37                                                  
CONECT   17    5   22   44                                                  
CONECT   18    8   30   45   68                                             
CONECT   19    9   31   46   69                                             
CONECT   20    7   47   48                                                  
CONECT   21   10   32   39                                                  
CONECT   22   13   17   27                                                  
CONECT   23   14   24   33                                                  
CONECT   24   16   23   32                                                  
CONECT   25   15   28   33                                                  
CONECT   26   11   38   49   70                                             
CONECT   27   15   22   50                                                  
CONECT   28   13   25   51                                                  
CONECT   29   14   37   52   71                                             
CONECT   30   18   34   53   72                                             
CONECT   31   19   35   54   73                                             
CONECT   32   21   24   55                                                  
CONECT   33   23   25   56                                                  
CONECT   34   30   40   57   74                                             
CONECT   35   31   41   58   75                                             
CONECT   36   38   42   59   76                                             
CONECT   37   16   29   65   77                                             
CONECT   38   26   36   66   78                                             
CONECT   39   21   43   60                                                  
CONECT   40   34   61   64   79                                             
CONECT   41   35   62   66   80                                             
CONECT   42   36   63   65   81                                             
CONECT   43    7   39                                                       
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   29                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   34                                                            
CONECT   58   35                                                            
CONECT   59   36                                                            
CONECT   60   39                                                            
CONECT   61    8   40                                                       
CONECT   62    9   41                                                       
CONECT   63   11   42                                                       
CONECT   64   12   40                                                       
CONECT   65   37   42                                                       
CONECT   66   38   41                                                       
CONECT   67   11                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   26                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
CONECT   76   36                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   40                                                            
CONECT   80   41                                                            
CONECT   81   42                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  176    0
END

Synonyms

Not Available

Molecular Formula

C₄₂H₄₅NO₂₃

Average Mass

931.806

Monoisotopic Mass

931.238236713

IUPAC Name

2-({[(10S,11S)-10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-7-methyl-15,22-dioxo-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

Traditional Name

({[(10S,11S)-10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-7-methyl-15,22-dioxo-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16(21),17,19-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O)COC([H])(OC2=CC3=C(C(O)=C2)C(=O)C2=C(C(O)=C4C(=C2)[C@]([H])(O)[C@@]([H])(OC2([H])OC([H])(C)C([H])(O)C([H])(OC5([H])OCC([H])(O)C([H])(O)C5([H])O)C2([H])O)C2=C4C(O)=C(C(O)=NCC(O)=O)C(C)=C2)C3=O)C([H])(O)C1([H])O

InChI Identifier

InChI=1S/C42H45NO23/c1-10-3-16-24(32(55)21(10)39(60)43-7-20(47)48)23-14(29(52)37(16)65-42-36(59)38(26(49)11(2)63-42)66-41-35(58)31(54)19(46)9-62-41)6-15-25(33(23)56)28(51)13-4-12(5-17(44)22(13)27(15)50)64-40-34(57)30(53)18(45)8-61-40/h3-6,11,18-19,26,29-31,34-38,40-42,44-46,49,52-59H,7-9H2,1-2H3,(H,43,60)(H,47,48)/t11?,18?,19?,26?,29-,30?,31?,34?,35?,36?,37-,38?,40?,41?,42?/m0/s1

InChI Key

GVEWVQWSVLNZPE-OWSWPROSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
1,4-anthraquinone
9,10-anthraquinone
Phenolic glycoside
Anthracene
Phenanthrene
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxamide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
1-naphthol
O-glycosyl compound
Disaccharide
Glycosyl compound
Salicylic acid or derivatives
Alpha-amino acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Carboxamide group
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.44 g/L	ALOGPS
logP	0.09	ALOGPS
logP	0.098	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	402.17 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	214.34 m³·mol⁻¹	ChemAxon
Polarizability	90.34 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Actinobacteria	1	Human ; Human feces; Human saliva; Human urine; Human supragingival plaque; Human sputum; Human subgingival plaque	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445299

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587564

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Pradimicin-T1 (MMDBc0016258)

MOL for #<Metabolite:0x0000564af383f010>

3D MOL for #<Metabolite:0x0000564af383f010>

3D SDF for #<Metabolite:0x0000564af383f010>

3D-SDF for #<Metabolite:0x0000564af383f010>

PDB for #<Metabolite:0x0000564af383f010>

3D PDB for #<Metabolite:0x0000564af383f010>

SMILES for #<Metabolite:0x0000564af383f010>

INCHI for #<Metabolite:0x0000564af383f010>

Structure for #<Metabolite:0x0000564af383f010>

3D Structure for #<Metabolite:0x0000564af383f010>