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Showing metabocard for Maduramycin (HMDB0254295)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 13:31:30 UTC
Update Date2021-09-26 23:08:12 UTC
HMDB IDHMDB0254295
Secondary Accession NumbersNone
Metabolite Identification
Common NameMaduramycin
DescriptionMaduramycin belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Based on a literature review a significant number of articles have been published on Maduramycin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Maduramycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Maduramycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0254295 (Maduramycin)


  Mrv1652309112115312D          

 64 70  0  0  0  0            999 V2000
   -5.5956    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -1.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0400    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  4 64  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254295 (Maduramycin)

HMDB0254295
     RDKit          3D
Maduramycin
144150  0  0  0  0  0  0  0  0999 V2000
   -4.3627    3.7122    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    2.8489    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    3.5647   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.9393   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985    1.5217   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461    0.6396   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -0.3137   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -1.6990   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -2.3525   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -3.2480   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -4.2178   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -5.3212    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090   -6.0000    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -6.1849    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -4.9300    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685   -5.8653    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856   -3.5359    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -2.5271    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.8894    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -1.3575   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.5811   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.5863   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.4588   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.4296   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    1.3972    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.0449   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4929    2.5949   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0006   -0.1018    3.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    0.0974    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.2626    1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9429    1.0094    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    0.8120   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0673    1.2798   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4754    1.9203   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.6598   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    3.4279   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5336    4.0587    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4167    5.1204    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    4.4795    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    4.2003    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    3.1706    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    4.6468   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    3.5593   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    3.0675   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    1.2434   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.1195   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0762   -4.9562    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -6.9130    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -5.5816    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -5.8543    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -3.2934    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7051   -1.7655    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.3870    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1311   -0.8154    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.3189   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.3837   -3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    1.2149   -3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.5311   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.4910   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.9587    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    1.5295    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    2.1528   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.7793    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.5736   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.4535   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -2.3247   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.2747    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.0271    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.4584    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    0.0556    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    3.1267    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    3.1166    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    3.8566   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    4.6322    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.9772   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    2.5754   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    3.5098   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    4.1684   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.3898   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    1.3221   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    3.3930   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    3.0287    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229    2.3095   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.7344   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    0.0062    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.5627   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642   -0.8311   -2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845   -4.4369   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954   -2.2846    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -2.8927    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   -2.6708    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500   -3.9226    0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715   -1.3697    2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8903    0.5830    3.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2935   -1.1101    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2436    0.3136    3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4065   -0.4807    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8405    0.7619    3.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7790    1.8437    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441    2.4921    3.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8274    1.5447    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5146    2.4963   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2850    0.6943   -0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0473    1.7276    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6478    3.8221   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3675    4.8369    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9062    5.7964   -0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5025    5.7296    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  6  1  0
  6  7  1  0
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  9 10  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
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  9 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
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 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
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 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  2  0
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 51 52  1  0
 50 53  1  0
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 62 63  1  0
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 58 22  1  0
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 61140  1  0
 62141  1  0
 64142  1  0
 64143  1  0
 64144  1  0
M  END
Download

3D SDF for HMDB0254295 (Maduramycin)


  Mrv1652309112115312D          

 64 70  0  0  0  0            999 V2000
   -5.5956    0.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6818   -0.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4355   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -1.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8543   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006   -1.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332   -0.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -0.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0400    0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2330    0.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3725   -0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817    0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3525    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245    1.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0108    0.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0937    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    2.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062    4.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312    4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3312    2.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7437    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3156   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5453   -2.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2754   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  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
  8 12  1  0  0  0  0
 11 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  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  0  0  0  0
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 46  1  0  0  0  0
 24 47  1  0  0  0  0
 18 48  1  0  0  0  0
 13 49  1  0  0  0  0
 10 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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 55 57  1  0  0  0  0
 54 58  1  0  0  0  0
 58 59  1  0  0  0  0
 53 60  1  0  0  0  0
 60 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  4 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254295

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1CC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)OC(C)C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)

> <INCHI_KEY>
RWVUEZAROXKXRT-UHFFFAOYSA-N

> <FORMULA>
C47H80O17

> <MOLECULAR_WEIGHT>
917.14

> <EXACT_MASS>
916.539551116

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
100.45968508573165

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[1-(2-{3'-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
4.773507452666665

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.601708936684355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007434245318878

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9289581892304097

> <JCHEM_POLAR_SURFACE_AREA>
208.74999999999997

> <JCHEM_REFRACTIVITY>
227.28170000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[1-(2-{3'-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254295 (Maduramycin)

HMDB0254295
     RDKit          3D
Maduramycin
144150  0  0  0  0  0  0  0  0999 V2000
   -4.3627    3.7122    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0979    2.8489    0.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    3.5647   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3372    2.9393   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985    1.5217   -2.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461    0.6396   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253   -0.3137   -2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489   -1.6990   -1.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -2.3525   -1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -3.2480   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189   -4.2178   -0.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2647   -5.3212    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6090   -6.0000    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -6.1849    0.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -4.9300    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9685   -5.8653    2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856   -3.5359    2.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -2.5271    1.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.8894    2.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -1.3575   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.5811   -1.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.5863   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.4588   -2.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    1.4296   -0.5733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457    1.3972    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    0.0449   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9258   -0.1409    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.4746   -0.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -0.2154    1.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    0.6792    1.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020    1.2890    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    2.8028    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    3.4092   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8137    4.5376   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    2.4322   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    3.1980   -2.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    1.3275   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8649    1.3638   -1.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4929    2.5949   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    0.1744   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718    0.2877   -0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -1.0400   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7758   -0.8878   -0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375   -1.5759   -1.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8180   -2.8925   -2.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729   -3.4597   -1.4159 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4882   -3.5606   -3.3877 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7576   -1.8242    0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6106   -2.8914    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -0.8310    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -0.0413    1.8749 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -0.1018    3.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724    0.0974    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490    1.2626    1.7887 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7958    1.5388    2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    1.0094    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    0.8120   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    0.0539   -1.5683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0673    1.2798   -1.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4754    1.9203   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8913    1.6598   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1955    3.4279   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5336    4.0587    0.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4167    5.1204    0.4881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    4.4795    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    4.2003    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    3.1706    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4315    4.6468   -0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9139    3.5593   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2921    3.0675   -2.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8126    1.2434   -3.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7176   -0.1195   -3.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9761   -1.5692   -1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930   -2.1832   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729   -2.9927   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241   -3.7595    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6058   -7.0593    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -5.9763   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4294   -5.4656    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7546   -6.4782    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762   -4.9562    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8834   -6.9130    2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0427   -5.5816    2.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -5.8543    3.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710   -3.2934    3.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643   -3.5982    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7051   -1.7655    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228   -2.3870    3.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8740   -1.9556    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -0.8154    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5651   -1.3189   -2.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.3837   -3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534    1.2149   -3.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8541    2.5311   -2.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.4910   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1371    0.9587    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872    1.5295    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4106    2.1528   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.7793    0.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -1.5736   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.4535   -1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8370   -2.3247   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -1.2747    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.0271    2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.4584    2.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    0.0556    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    3.1267    1.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4635    3.1166    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    3.8566   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0385    4.6322    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.9772   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1226    2.5754   -3.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    3.5098   -3.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    4.1684   -2.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184    0.3898   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    1.3221   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219    3.3930   -1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    3.0287    0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5229    2.3095   -0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161   -0.7344   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    0.0062    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1463   -1.5627   -2.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7642   -0.8311   -2.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8845   -4.4369   -3.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3417   -2.8927    2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   -2.6708    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5025    5.7296    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0254295 (Maduramycin)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -10.445   1.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.606  -0.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.013  -0.645   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.174  -2.176   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.928  -3.082   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.521  -2.455   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -9.360  -0.924   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.953  -0.297   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.633   1.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.102   1.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.475  -0.037   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.620  -1.067   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.969  -0.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.808   1.174   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.302   1.495   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.532   0.161   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.562  -0.983   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.465  -0.476   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.140  -0.564   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.450  -1.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.680  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.990  -1.897   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.760  -3.231   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.300  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.070  -1.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.300  -0.564   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.760  -0.564   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.606   0.252   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.552   1.791   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      11.858   2.608   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.192   2.514   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.354   0.975   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.610  -1.897   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.070  -4.565   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.300  -5.898   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.990  -4.565   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.760  -5.898   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.450   3.437   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.320  -1.506   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.445  -1.822   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.332   2.704   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.102   4.037   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.642   4.037   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.412   5.371   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.642   6.705   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.102   6.705   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.332   5.371   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.332   8.038   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.412   8.038   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -9.952   8.038   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -9.952   5.371   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -10.722   6.705   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.789  -4.358   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.351  -4.510   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -13.581  -2.803   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   64                                                  
CONECT    5    4    6   62   63                                             
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   50                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   17   49                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   13                                                       
CONECT   18   16   19   22   48                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   27                                             
CONECT   22   21   18                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   47                                                  
CONECT   25   24   26   46                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   21                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32   44                                                  
CONECT   32   31   33   42                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36   40                                             
CONECT   35   34   30                                                       
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34                                                            
CONECT   41   33                                                            
CONECT   42   32   43                                                       
CONECT   43   42                                                            
CONECT   44   31   45                                                       
CONECT   45   44                                                            
CONECT   46   25                                                            
CONECT   47   24                                                            
CONECT   48   18                                                            
CONECT   49   13                                                            
CONECT   50   10   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   60                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55                                                            
CONECT   58   54   59                                                       
CONECT   59   58                                                            
CONECT   60   53   61                                                       
CONECT   61   60                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    4                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END
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3D PDB for HMDB0254295 (Maduramycin)

COMPND    HMDB0254295
HETATM    1  C1  UNL     1      -4.363   3.712   1.178  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.098   2.849   0.377  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.669   3.565  -0.645  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.337   2.939  -1.959  1.00  0.00           C  
HETATM    5  C4  UNL     1      -5.799   1.522  -2.014  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.946   0.640  -1.343  1.00  0.00           O  
HETATM    7  C5  UNL     1      -4.425  -0.314  -2.201  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.049  -1.699  -1.854  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.934  -2.353  -1.134  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.337  -3.248  -0.005  1.00  0.00           C  
HETATM   11  O3  UNL     1      -5.219  -4.218  -0.441  1.00  0.00           O  
HETATM   12  C9  UNL     1      -5.265  -5.321   0.409  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.609  -6.000   0.174  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.235  -6.185   0.067  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.120  -4.930   1.848  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.968  -5.865   2.682  1.00  0.00           C  
HETATM   17  C13 UNL     1      -5.686  -3.536   2.010  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.944  -2.527   1.161  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.884  -1.889   2.056  1.00  0.00           C  
HETATM   20  O5  UNL     1      -3.042  -1.357  -0.746  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.007  -0.581  -1.930  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.075   0.586  -1.768  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.009   1.459  -2.989  1.00  0.00           C  
HETATM   24  C19 UNL     1      -2.376   1.430  -0.573  1.00  0.00           C  
HETATM   25  C20 UNL     1      -1.046   1.397   0.196  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.542   0.045  -0.218  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.926  -0.141   0.073  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.317  -1.475  -0.577  1.00  0.00           C  
HETATM   29  C24 UNL     1       1.105  -0.215   1.545  1.00  0.00           C  
HETATM   30  C25 UNL     1       2.250   0.679   1.843  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.602   1.289   0.513  1.00  0.00           C  
HETATM   32  C27 UNL     1       2.506   2.803   0.593  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.000   3.409  -0.673  1.00  0.00           C  
HETATM   34  O6  UNL     1       3.814   4.538  -0.441  1.00  0.00           O  
HETATM   35  C29 UNL     1       3.638   2.432  -1.638  1.00  0.00           C  
HETATM   36  C30 UNL     1       4.392   3.198  -2.667  1.00  0.00           C  
HETATM   37  C31 UNL     1       4.380   1.328  -0.976  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.865   1.364  -1.047  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.493   2.595  -0.436  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.474   0.174  -0.368  1.00  0.00           C  
HETATM   41  O7  UNL     1       7.872   0.288  -0.569  1.00  0.00           O  
HETATM   42  C35 UNL     1       8.435  -1.040  -0.611  1.00  0.00           C  
HETATM   43  O8  UNL     1       9.776  -0.888  -0.329  1.00  0.00           O  
HETATM   44  C36 UNL     1       8.237  -1.576  -1.981  1.00  0.00           C  
HETATM   45  C37 UNL     1       8.818  -2.892  -2.197  1.00  0.00           C  
HETATM   46  O9  UNL     1       9.573  -3.460  -1.416  1.00  0.00           O  
HETATM   47  O10 UNL     1       8.488  -3.561  -3.388  1.00  0.00           O  
HETATM   48  C38 UNL     1       7.758  -1.824   0.474  1.00  0.00           C  
HETATM   49  C39 UNL     1       8.611  -2.891   1.125  1.00  0.00           C  
HETATM   50  C40 UNL     1       7.460  -0.831   1.591  1.00  0.00           C  
HETATM   51  O11 UNL     1       8.561  -0.041   1.875  1.00  0.00           O  
HETATM   52  C41 UNL     1       9.001  -0.102   3.177  1.00  0.00           C  
HETATM   53  C42 UNL     1       6.272   0.097   1.125  1.00  0.00           C  
HETATM   54  O12 UNL     1       6.549   1.263   1.789  1.00  0.00           O  
HETATM   55  C43 UNL     1       5.796   1.539   2.876  1.00  0.00           C  
HETATM   56  O13 UNL     1       3.943   1.009   0.270  1.00  0.00           O  
HETATM   57  O14 UNL     1       1.751   0.812  -0.431  1.00  0.00           O  
HETATM   58  O15 UNL     1      -0.793   0.054  -1.568  1.00  0.00           O  
HETATM   59  O16 UNL     1      -7.067   1.280  -1.562  1.00  0.00           O  
HETATM   60  C44 UNL     1      -7.475   1.920  -0.432  1.00  0.00           C  
HETATM   61  C45 UNL     1      -8.891   1.660  -0.040  1.00  0.00           C  
HETATM   62  C46 UNL     1      -7.196   3.428  -0.492  1.00  0.00           C  
HETATM   63  O17 UNL     1      -7.534   4.059   0.680  1.00  0.00           O  
HETATM   64  C47 UNL     1      -8.417   5.120   0.488  1.00  0.00           C  
HETATM   65  H1  UNL     1      -5.076   4.480   1.577  1.00  0.00           H  
HETATM   66  H2  UNL     1      -3.527   4.200   0.646  1.00  0.00           H  
HETATM   67  H3  UNL     1      -3.901   3.171   2.044  1.00  0.00           H  
HETATM   68  H4  UNL     1      -5.431   4.647  -0.621  1.00  0.00           H  
HETATM   69  H5  UNL     1      -5.914   3.559  -2.729  1.00  0.00           H  
HETATM   70  H6  UNL     1      -4.292   3.068  -2.274  1.00  0.00           H  
HETATM   71  H7  UNL     1      -5.813   1.243  -3.105  1.00  0.00           H  
HETATM   72  H8  UNL     1      -4.718  -0.120  -3.260  1.00  0.00           H  
HETATM   73  H9  UNL     1      -5.976  -1.569  -1.290  1.00  0.00           H  
HETATM   74  H10 UNL     1      -5.293  -2.183  -2.819  1.00  0.00           H  
HETATM   75  H11 UNL     1      -3.373  -2.993  -1.865  1.00  0.00           H  
HETATM   76  H12 UNL     1      -3.424  -3.759   0.356  1.00  0.00           H  
HETATM   77  H13 UNL     1      -6.606  -7.059   0.462  1.00  0.00           H  
HETATM   78  H14 UNL     1      -6.865  -5.976  -0.923  1.00  0.00           H  
HETATM   79  H15 UNL     1      -7.429  -5.466   0.688  1.00  0.00           H  
HETATM   80  H16 UNL     1      -3.755  -6.478   0.868  1.00  0.00           H  
HETATM   81  H17 UNL     1      -4.076  -4.956   2.219  1.00  0.00           H  
HETATM   82  H18 UNL     1      -5.883  -6.913   2.365  1.00  0.00           H  
HETATM   83  H19 UNL     1      -7.043  -5.582   2.687  1.00  0.00           H  
HETATM   84  H20 UNL     1      -5.638  -5.854   3.759  1.00  0.00           H  
HETATM   85  H21 UNL     1      -5.671  -3.293   3.088  1.00  0.00           H  
HETATM   86  H22 UNL     1      -6.764  -3.598   1.726  1.00  0.00           H  
HETATM   87  H23 UNL     1      -5.705  -1.766   0.844  1.00  0.00           H  
HETATM   88  H24 UNL     1      -3.823  -2.387   3.041  1.00  0.00           H  
HETATM   89  H25 UNL     1      -2.874  -1.956   1.597  1.00  0.00           H  
HETATM   90  H26 UNL     1      -4.131  -0.815   2.239  1.00  0.00           H  
HETATM   91  H27 UNL     1      -2.565  -1.319  -2.679  1.00  0.00           H  
HETATM   92  H28 UNL     1      -2.919   1.384  -3.620  1.00  0.00           H  
HETATM   93  H29 UNL     1      -1.153   1.215  -3.653  1.00  0.00           H  
HETATM   94  H30 UNL     1      -1.854   2.531  -2.675  1.00  0.00           H  
HETATM   95  H31 UNL     1      -2.583   2.491  -0.782  1.00  0.00           H  
HETATM   96  H32 UNL     1      -3.137   0.959   0.085  1.00  0.00           H  
HETATM   97  H33 UNL     1      -1.187   1.529   1.265  1.00  0.00           H  
HETATM   98  H34 UNL     1      -0.411   2.153  -0.296  1.00  0.00           H  
HETATM   99  H35 UNL     1      -1.065  -0.779   0.313  1.00  0.00           H  
HETATM  100  H36 UNL     1       2.417  -1.574  -0.409  1.00  0.00           H  
HETATM  101  H37 UNL     1       1.154  -1.454  -1.659  1.00  0.00           H  
HETATM  102  H38 UNL     1       0.837  -2.325  -0.069  1.00  0.00           H  
HETATM  103  H39 UNL     1       1.371  -1.275   1.826  1.00  0.00           H  
HETATM  104  H40 UNL     1       0.184   0.027   2.120  1.00  0.00           H  
HETATM  105  H41 UNL     1       2.017   1.458   2.609  1.00  0.00           H  
HETATM  106  H42 UNL     1       3.109   0.056   2.235  1.00  0.00           H  
HETATM  107  H43 UNL     1       3.178   3.127   1.411  1.00  0.00           H  
HETATM  108  H44 UNL     1       1.463   3.117   0.845  1.00  0.00           H  
HETATM  109  H45 UNL     1       2.096   3.857  -1.186  1.00  0.00           H  
HETATM  110  H46 UNL     1       4.039   4.632   0.521  1.00  0.00           H  
HETATM  111  H47 UNL     1       2.744   1.977  -2.181  1.00  0.00           H  
HETATM  112  H48 UNL     1       5.123   2.575  -3.205  1.00  0.00           H  
HETATM  113  H49 UNL     1       3.655   3.510  -3.472  1.00  0.00           H  
HETATM  114  H50 UNL     1       4.791   4.168  -2.303  1.00  0.00           H  
HETATM  115  H51 UNL     1       4.118   0.390  -1.603  1.00  0.00           H  
HETATM  116  H52 UNL     1       6.241   1.322  -2.110  1.00  0.00           H  
HETATM  117  H53 UNL     1       6.722   3.393  -1.171  1.00  0.00           H  
HETATM  118  H54 UNL     1       5.935   3.029   0.391  1.00  0.00           H  
HETATM  119  H55 UNL     1       7.523   2.310  -0.058  1.00  0.00           H  
HETATM  120  H56 UNL     1       6.116  -0.734  -0.830  1.00  0.00           H  
HETATM  121  H57 UNL     1      10.010   0.006   0.024  1.00  0.00           H  
HETATM  122  H58 UNL     1       7.146  -1.563  -2.262  1.00  0.00           H  
HETATM  123  H59 UNL     1       8.764  -0.831  -2.680  1.00  0.00           H  
HETATM  124  H60 UNL     1       8.884  -4.437  -3.637  1.00  0.00           H  
HETATM  125  H61 UNL     1       6.795  -2.285   0.185  1.00  0.00           H  
HETATM  126  H62 UNL     1       8.342  -2.893   2.242  1.00  0.00           H  
HETATM  127  H63 UNL     1       9.674  -2.671   1.107  1.00  0.00           H  
HETATM  128  H64 UNL     1       8.350  -3.923   0.820  1.00  0.00           H  
HETATM  129  H65 UNL     1       7.171  -1.370   2.506  1.00  0.00           H  
HETATM  130  H66 UNL     1       9.890   0.583   3.285  1.00  0.00           H  
HETATM  131  H67 UNL     1       9.294  -1.110   3.481  1.00  0.00           H  
HETATM  132  H68 UNL     1       8.244   0.314   3.885  1.00  0.00           H  
HETATM  133  H69 UNL     1       5.407  -0.481   1.450  1.00  0.00           H  
HETATM  134  H70 UNL     1       5.841   0.762   3.678  1.00  0.00           H  
HETATM  135  H71 UNL     1       4.779   1.844   2.611  1.00  0.00           H  
HETATM  136  H72 UNL     1       6.244   2.492   3.329  1.00  0.00           H  
HETATM  137  H73 UNL     1      -6.827   1.545   0.413  1.00  0.00           H  
HETATM  138  H74 UNL     1      -9.515   2.496  -0.459  1.00  0.00           H  
HETATM  139  H75 UNL     1      -9.285   0.694  -0.348  1.00  0.00           H  
HETATM  140  H76 UNL     1      -9.047   1.728   1.071  1.00  0.00           H  
HETATM  141  H77 UNL     1      -7.648   3.822  -1.405  1.00  0.00           H  
HETATM  142  H78 UNL     1      -9.368   4.837   0.036  1.00  0.00           H  
HETATM  143  H79 UNL     1      -7.906   5.796  -0.258  1.00  0.00           H  
HETATM  144  H80 UNL     1      -8.503   5.730   1.410  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3
CONECT    3    4   62   68
CONECT    4    5   69   70
CONECT    5    6   59   71
CONECT    6    7
CONECT    7    8   21   72
CONECT    8    9   73   74
CONECT    9   10   20   75
CONECT   10   11   18   76
CONECT   11   12
CONECT   12   13   14   15
CONECT   13   77   78   79
CONECT   14   80
CONECT   15   16   17   81
CONECT   16   82   83   84
CONECT   17   18   85   86
CONECT   18   19   87
CONECT   19   88   89   90
CONECT   20   21
CONECT   21   22   91
CONECT   22   23   24   58
CONECT   23   92   93   94
CONECT   24   25   95   96
CONECT   25   26   97   98
CONECT   26   27   58   99
CONECT   27   28   29   57
CONECT   28  100  101  102
CONECT   29   30  103  104
CONECT   30   31  105  106
CONECT   31   32   56   57
CONECT   32   33  107  108
CONECT   33   34   35  109
CONECT   34  110
CONECT   35   36   37  111
CONECT   36  112  113  114
CONECT   37   38   56  115
CONECT   38   39   40  116
CONECT   39  117  118  119
CONECT   40   41   53  120
CONECT   41   42
CONECT   42   43   44   48
CONECT   43  121
CONECT   44   45  122  123
CONECT   45   46   46   47
CONECT   47  124
CONECT   48   49   50  125
CONECT   49  126  127  128
CONECT   50   51   53  129
CONECT   51   52
CONECT   52  130  131  132
CONECT   53   54  133
CONECT   54   55
CONECT   55  134  135  136
CONECT   59   60
CONECT   60   61   62  137
CONECT   61  138  139  140
CONECT   62   63  141
CONECT   63   64
CONECT   64  142  143  144
END
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SMILES for HMDB0254295 (Maduramycin)

COC1CC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)OC(C)C1OC
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INCHI for HMDB0254295 (Maduramycin)

InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC47H80O17
Average Molecular Weight917.14
Monoisotopic Molecular Weight916.539551116
IUPAC Name2-{6-[1-(2-{3'-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetic acid
Traditional Name{6-[1-(2-{3'-[(4,5-dimethoxy-6-methyloxan-2-yl)oxy]-5'-(6-hydroxy-3,5,6-trimethyloxan-2-yl)-2-methyl-[2,2'-bioxolane]-5-yl}-9-hydroxy-2,8-dimethyl-1,6-dioxaspiro[4.5]decan-7-yl)ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl}acetic acid
CAS Registry NumberNot Available
SMILES
COC1CC(OC2CC(OC2C2(C)CCC(O2)C2(C)CCC3(CC(O)C(C)C(O3)C(C)C3OC(O)(CC(O)=O)C(C)C(OC)C3OC)O2)C2OC(C)(O)C(C)CC2C)OC(C)C1OC
InChI Identifier
InChI=1S/C47H80O17/c1-23-18-24(2)45(9,51)61-36(23)31-19-32(58-35-20-30(53-10)40(55-12)28(6)57-35)42(59-31)44(8)15-14-33(60-44)43(7)16-17-46(64-43)21-29(48)25(3)37(62-46)26(4)38-41(56-13)39(54-11)27(5)47(52,63-38)22-34(49)50/h23-33,35-42,48,51-52H,14-22H2,1-13H3,(H,49,50)
InChI KeyRWVUEZAROXKXRT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • C-glycosyl compound
  • O-glycosyl compound
  • Ketal
  • Monosaccharide
  • Oxane
  • Oxolane
  • Hemiacetal
  • Secondary alcohol
  • Acetal
  • Carboxylic acid derivative
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.22ALOGPS
logP4.77ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)4.01ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area208.75 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity227.28 m³·mol⁻¹ChemAxon
Polarizability100.46 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+289.02430932474
DeepCCS[M-H]-287.3730932474
DeepCCS[M-2H]-321.40530932474
DeepCCS[M+Na]+295.1830932474
AllCCS[M+H]+284.732859911
AllCCS[M+H-H2O]+284.432859911
AllCCS[M+NH4]+284.932859911
AllCCS[M+Na]+285.032859911
AllCCS[M-H]-270.832859911
AllCCS[M+Na-2H]-278.432859911
AllCCS[M+HCOO]-286.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramycin 10V, Positive-QTOFsplash10-00ls-0000000091-bae20375f2959d7b226f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramycin 20V, Positive-QTOFsplash10-014j-0100020293-3f3e6db2c27e3909d3b52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramycin 40V, Positive-QTOFsplash10-0f6x-7204112921-9e3d3deb3301d4b8a98d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramycin 10V, Negative-QTOFsplash10-014i-0000000189-8591625a77e1d6f430b32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramycin 20V, Negative-QTOFsplash10-0670-3000000093-45118aed42d1c3c4933d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Maduramycin 40V, Negative-QTOFsplash10-0006-9510000262-1ab171f3f0ac0e09aeb72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMaduramicin
METLIN IDNot Available
PubChem Compound13066507
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]