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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 23:57:56 UTC

Update Date

2021-09-23 23:57:56 UTC

HMDB ID

HMDB0303174

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Niazimicin A

Description

bis(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidate) belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on bis(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidate).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241219582D          

 48 50  0  0  0  0            999 V2000
   -5.0249    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5971    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -0.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    2.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    2.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    3.7754    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284   -2.1052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0201   -2.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -1.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9395   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077   -1.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132   -2.6436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3286   -3.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    3.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8143    2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4562    2.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8840    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986    2.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    3.8580    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -2.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -2.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1524   -3.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    3.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6667    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 47  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 46  2  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 39 45  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 43  1  0  0  0  0
 46 47  1  0  0  0  0
 35 48  1  0  0  0  0
M  END

HMDB0303174
     RDKit          3D
Niazimicin A
 94 96  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -2.5034    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.3520   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.4835   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.7167   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998    1.2370   -2.3373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    1.4687   -0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.0576    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.9324    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.2024   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.0862   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.7053   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.6199   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.2667   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -0.8347   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.3586   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -2.6149    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -0.3587    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.7393    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.9672    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    1.9134    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.4200   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    1.7423   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.4423    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.5608    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    0.0764   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8114   -0.0293    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -0.1885    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -0.3193    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.5581    2.7107 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.2404    0.6667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.3743    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -0.2857    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.0877   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.0188   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.1459    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.0889   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.1005   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -0.9588   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.3026   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -2.3613    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.0759    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -0.2415    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.0571   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.4991   -2.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    1.4147   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    2.1153   -2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.3498    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.4151    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550   -2.0625    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -2.7157   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -3.3475    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.3235    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.9746   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1188    2.6246   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910    0.5995    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    2.1147    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.4997   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.2983   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.0323    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -1.6753   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3936    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -3.1401    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -3.2233   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.1697    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -0.5954    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.7634   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    2.6184    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    2.2850    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    2.2010   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    0.1457    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    0.3448    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885   -0.9179   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814    0.4592   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    0.7180   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -0.9544    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    0.8279    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.0852   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    0.4166    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.3824    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.0195   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.1394   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.2125   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -1.7323   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -2.1497    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   -2.5885    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -3.2870   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.1770    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    0.2677    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157    1.9090   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.1734   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.0329   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    2.7776   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.4511    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -0.5744    3.0333 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
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 12 13  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 11 23  1  0
 23 24  2  0
 25 26  1  0
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 21 13  1  0
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  1 50  1  0
  1 51  1  0
  2 52  1  0
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  5 54  1  0
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 13 59  1  0
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 34 81  1  0
 37 82  1  0
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 40 84  1  0
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 41 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
M  END


  Mrv0541 02241219582D          

 48 50  0  0  0  0            999 V2000
   -5.0249    1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3448    2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2131   -1.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7734   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -2.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6667    2.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
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 46 47  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303174

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CCO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C16H23NO6S/c2*1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h2*4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)

> <INCHI_KEY>
FAHJOMFTPISLNV-UHFFFAOYSA-N

> <FORMULA>
C32H46N2O12S2

> <MOLECULAR_WEIGHT>
714.844

> <EXACT_MASS>
714.249216326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.321529070989044

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide

> <JCHEM_LOGP>
1.259106081666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.21374214571451

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691851830189181

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6122003585840474

> <JCHEM_POLAR_SURFACE_AREA>
100.41000000000001

> <JCHEM_REFRACTIVITY>
90.91990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303174
     RDKit          3D
Niazimicin A
 94 96  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -2.5034    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.3520   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.4835   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.7167   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998    1.2370   -2.3373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    1.4687   -0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.0576    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.9324    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.2024   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.0862   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.7053   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3061    0.4423    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7713    1.4147   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    2.1153   -2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.3498    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.4151    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 52  1  0
  2 53  1  0
  5 54  1  0
  7 55  1  0
  7 56  1  0
  9 57  1  0
 10 58  1  0
 13 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 17 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 26 75  1  0
 26 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 33 80  1  0
 34 81  1  0
 37 82  1  0
 39 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 41 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
 45 91  1  0
 46 92  1  0
 47 93  1  0
 48 94  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -9.380   2.537   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.380   0.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.046   0.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.715   0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.715   2.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.046   3.305   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.046  -1.318   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.650   5.505   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.380   4.631   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -6.650   7.047   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -3.988   5.294   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.601  -2.794   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.640  -3.930   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -8.177  -5.397   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.676  -5.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.638  -4.601   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.100  -3.138   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.220  -6.533   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.054  -2.005   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.131  -4.935   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -6.213  -7.202   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -8.187   5.629   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.987   4.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.718   4.421   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.718   2.691   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.718   1.149   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.052   0.378   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.383   1.149   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.383   2.691   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.052   3.459   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.052  -1.164   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.448   5.659   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.717   4.785   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0       5.448   7.202   0.000  0.00  0.00           S+0
HETATM   35  C   UNK     0       8.110   5.449   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.497  -2.639   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.458  -3.776   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.921  -5.243   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.422  -5.577   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.460  -4.447   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.998  -2.984   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.877  -6.379   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.044  -1.851   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.967  -4.781   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.884  -7.047   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       3.911   5.783   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       3.111   4.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.380   4.575   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5   23                                                  
CONECT    7    3   12                                                       
CONECT    8    9   10   22                                                  
CONECT    9    8   11                                                       
CONECT   10    8                                                            
CONECT   11    9   24                                                       
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   20                                                  
CONECT   17   12   16   19                                                  
CONECT   18   14                                                            
CONECT   19   17                                                            
CONECT   20   16                                                            
CONECT   21   15                                                            
CONECT   22    8   23                                                       
CONECT   23    6   22                                                       
CONECT   24   11                                                            
CONECT   25   26   30                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   25   29   47                                                  
CONECT   31   27   36                                                       
CONECT   32   33   34   46                                                  
CONECT   33   32   35                                                       
CONECT   34   32                                                            
CONECT   35   33   48                                                       
CONECT   36   31   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   45                                                  
CONECT   40   39   41   44                                                  
CONECT   41   36   40   43                                                  
CONECT   42   38                                                            
CONECT   43   41                                                            
CONECT   44   40                                                            
CONECT   45   39                                                            
CONECT   46   32   47                                                       
CONECT   47   30   46                                                       
CONECT   48   35                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

COMPND    HMDB0303174
HETATM    1  C1  UNL     1      -5.680  -2.503   0.540  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.875  -1.352  -0.218  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.921  -0.483  -0.346  1.00  0.00           O  
HETATM    4  C3  UNL     1      -5.795   0.717  -0.997  1.00  0.00           C  
HETATM    5  S1  UNL     1      -6.900   1.237  -2.337  1.00  0.00           S  
HETATM    6  N1  UNL     1      -4.842   1.469  -0.602  1.00  0.00           N  
HETATM    7  C4  UNL     1      -3.994   1.058   0.444  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.563   0.932   0.145  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.124   1.202  -1.131  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.761   1.086  -1.428  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.168   0.705  -0.473  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.474   0.620  -0.858  1.00  0.00           O  
HETATM   13  C9  UNL     1       2.586   0.267  -0.110  1.00  0.00           C  
HETATM   14  O3  UNL     1       3.192  -0.835  -0.750  1.00  0.00           O  
HETATM   15  C10 UNL     1       4.234  -1.359  -0.027  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.776  -2.615   0.684  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.831  -0.359   0.945  1.00  0.00           C  
HETATM   18  O4  UNL     1       6.075  -0.739   1.387  1.00  0.00           O  
HETATM   19  C13 UNL     1       4.969   0.967   0.198  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.626   1.913   0.977  1.00  0.00           O  
HETATM   21  C14 UNL     1       3.589   1.420  -0.211  1.00  0.00           C  
HETATM   22  O6  UNL     1       3.659   1.742  -1.581  1.00  0.00           O  
HETATM   23  C15 UNL     1      -0.306   0.442   0.794  1.00  0.00           C  
HETATM   24  C16 UNL     1      -1.666   0.561   1.081  1.00  0.00           C  
HETATM   25  C17 UNL     1       8.615   0.076  -0.727  1.00  0.00           C  
HETATM   26  C18 UNL     1       7.811  -0.029   0.557  1.00  0.00           C  
HETATM   27  O7  UNL     1       6.465  -0.188   0.214  1.00  0.00           O  
HETATM   28  C19 UNL     1       5.430  -0.319   1.132  1.00  0.00           C  
HETATM   29  S2  UNL     1       5.710  -0.558   2.711  1.00  0.00           S  
HETATM   30  N2  UNL     1       4.091  -0.240   0.667  1.00  0.00           N  
HETATM   31  C20 UNL     1       3.027  -0.374   1.607  1.00  0.00           C  
HETATM   32  C21 UNL     1       1.671  -0.286   1.078  1.00  0.00           C  
HETATM   33  C22 UNL     1       1.308  -0.088  -0.223  1.00  0.00           C  
HETATM   34  C23 UNL     1      -0.008  -0.019  -0.623  1.00  0.00           C  
HETATM   35  C24 UNL     1      -1.054  -0.146   0.268  1.00  0.00           C  
HETATM   36  O8  UNL     1      -2.380  -0.089  -0.052  1.00  0.00           O  
HETATM   37  C25 UNL     1      -2.978   0.101  -1.286  1.00  0.00           C  
HETATM   38  O9  UNL     1      -3.796  -0.959  -1.675  1.00  0.00           O  
HETATM   39  C26 UNL     1      -4.730  -1.303  -0.713  1.00  0.00           C  
HETATM   40  C27 UNL     1      -4.196  -2.361   0.191  1.00  0.00           C  
HETATM   41  C28 UNL     1      -5.204  -0.076   0.006  1.00  0.00           C  
HETATM   42  O10 UNL     1      -6.502  -0.242   0.514  1.00  0.00           O  
HETATM   43  C29 UNL     1      -5.206   1.057  -1.022  1.00  0.00           C  
HETATM   44  O11 UNL     1      -5.723   0.499  -2.198  1.00  0.00           O  
HETATM   45  C30 UNL     1      -3.771   1.415  -1.286  1.00  0.00           C  
HETATM   46  O12 UNL     1      -3.583   2.115  -2.465  1.00  0.00           O  
HETATM   47  C31 UNL     1      -0.701  -0.350   1.609  1.00  0.00           C  
HETATM   48  C32 UNL     1       0.621  -0.415   1.985  1.00  0.00           C  
HETATM   49  H1  UNL     1      -5.955  -2.063   1.518  1.00  0.00           H  
HETATM   50  H2  UNL     1      -6.597  -2.716  -0.018  1.00  0.00           H  
HETATM   51  H3  UNL     1      -5.016  -3.347   0.713  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.078  -1.323   0.476  1.00  0.00           H  
HETATM   53  H5  UNL     1      -4.660  -1.975  -1.136  1.00  0.00           H  
HETATM   54  H6  UNL     1      -7.119   2.625  -2.289  1.00  0.00           H  
HETATM   55  H7  UNL     1      -4.391   0.599   1.352  1.00  0.00           H  
HETATM   56  H8  UNL     1      -3.924   2.115   0.946  1.00  0.00           H  
HETATM   57  H9  UNL     1      -2.812   1.500  -1.896  1.00  0.00           H  
HETATM   58  H10 UNL     1      -0.420   1.298  -2.427  1.00  0.00           H  
HETATM   59  H11 UNL     1       2.338   0.032   0.923  1.00  0.00           H  
HETATM   60  H12 UNL     1       5.055  -1.675  -0.718  1.00  0.00           H  
HETATM   61  H13 UNL     1       3.141  -2.394   1.554  1.00  0.00           H  
HETATM   62  H14 UNL     1       4.716  -3.140   1.009  1.00  0.00           H  
HETATM   63  H15 UNL     1       3.235  -3.223  -0.062  1.00  0.00           H  
HETATM   64  H16 UNL     1       4.168  -0.170   1.802  1.00  0.00           H  
HETATM   65  H17 UNL     1       6.723  -0.595   0.670  1.00  0.00           H  
HETATM   66  H18 UNL     1       5.629   0.763  -0.672  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.994   2.618   1.266  1.00  0.00           H  
HETATM   68  H20 UNL     1       3.273   2.285   0.379  1.00  0.00           H  
HETATM   69  H21 UNL     1       4.524   2.201  -1.722  1.00  0.00           H  
HETATM   70  H22 UNL     1       0.409   0.146   1.542  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.986   0.345   2.084  1.00  0.00           H  
HETATM   72  H24 UNL     1       8.989  -0.918  -1.058  1.00  0.00           H  
HETATM   73  H25 UNL     1       7.981   0.459  -1.541  1.00  0.00           H  
HETATM   74  H26 UNL     1       9.507   0.718  -0.537  1.00  0.00           H  
HETATM   75  H27 UNL     1       8.138  -0.954   1.102  1.00  0.00           H  
HETATM   76  H28 UNL     1       7.997   0.828   1.224  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.952  -0.085  -0.361  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.156   0.417   2.400  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.144  -1.382   2.102  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.051   0.019  -0.969  1.00  0.00           H  
HETATM   81  H33 UNL     1      -0.239   0.139  -1.666  1.00  0.00           H  
HETATM   82  H34 UNL     1      -2.211   0.212  -2.064  1.00  0.00           H  
HETATM   83  H35 UNL     1      -5.608  -1.732  -1.251  1.00  0.00           H  
HETATM   84  H36 UNL     1      -3.232  -2.150   0.649  1.00  0.00           H  
HETATM   85  H37 UNL     1      -4.917  -2.588   1.002  1.00  0.00           H  
HETATM   86  H38 UNL     1      -4.054  -3.287  -0.433  1.00  0.00           H  
HETATM   87  H39 UNL     1      -4.527   0.177   0.851  1.00  0.00           H  
HETATM   88  H40 UNL     1      -6.561   0.268   1.357  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.816   1.909  -0.679  1.00  0.00           H  
HETATM   90  H42 UNL     1      -5.762   1.173  -2.932  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.380   2.033  -0.427  1.00  0.00           H  
HETATM   92  H44 UNL     1      -2.865   2.778  -2.386  1.00  0.00           H  
HETATM   93  H45 UNL     1      -1.518  -0.451   2.319  1.00  0.00           H  
HETATM   94  H46 UNL     1       0.855  -0.574   3.033  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4
CONECT    4    5    6    6
CONECT    5   54
CONECT    6    7
CONECT    7    8   55   56
CONECT    8    9    9   24
CONECT    9   10   57
CONECT   10   11   11   58
CONECT   11   12   23
CONECT   12   13
CONECT   13   14   21   59
CONECT   14   15
CONECT   15   16   17   60
CONECT   16   61   62   63
CONECT   17   18   19   64
CONECT   18   65
CONECT   19   20   21   66
CONECT   20   67
CONECT   21   22   68
CONECT   22   69
CONECT   23   24   24   70
CONECT   24   71
CONECT   25   26   72   73   74
CONECT   26   27   75   76
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   77
CONECT   31   32   78   79
CONECT   32   33   33   48
CONECT   33   34   80
CONECT   34   35   35   81
CONECT   35   36   47
CONECT   36   37
CONECT   37   38   45   82
CONECT   38   39
CONECT   39   40   41   83
CONECT   40   84   85   86
CONECT   41   42   43   87
CONECT   42   88
CONECT   43   44   45   89
CONECT   44   90
CONECT   45   46   91
CONECT   46   92
CONECT   47   48   48   93
CONECT   48   94
END

HMDB0303174
     RDKit          3D
Niazimicin A
 94 96  0  0  0  0  0  0  0  0999 V2000
   -5.6803   -2.5034    0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8746   -1.3520   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9209   -0.4835   -0.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7955    0.7167   -0.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8998    1.2370   -2.3373 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8416    1.4687   -0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9937    1.0576    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5633    0.9324    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.2024   -1.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7609    1.0862   -1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676    0.7053   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    0.6199   -0.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5861    0.2667   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -0.8347   -0.7499 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343   -1.3586   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -2.6149    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312   -0.3587    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   -0.7393    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.9672    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    1.9134    0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893    1.4200   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    1.7423   -1.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    0.4423    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    0.5608    1.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6146    0.0764   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8114   -0.0293    0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -0.1885    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4305   -0.3193    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -0.5581    2.7107 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.2404    0.6667 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0274   -0.3743    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711   -0.2857    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -0.0877   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.0188   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0536   -0.1459    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -0.0889   -0.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.1005   -1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -0.9588   -1.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7299   -1.3026   -0.7132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -2.3613    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2036   -0.0759    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5022   -0.2415    0.5140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057    1.0571   -1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7233    0.4991   -2.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    1.4147   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5830    2.1153   -2.4647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.3498    1.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6215   -0.4151    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9550   -2.0625    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5968   -2.7157   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0164   -3.3475    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0777   -1.3235    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6595   -1.9746   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1188    2.6246   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910    0.5995    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235    2.1147    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123    1.4997   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.2983   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    0.0323    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0550   -1.6753   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.3936    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -3.1401    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -3.2233   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   -0.1697    1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7234   -0.5954    0.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6292    0.7634   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    2.6184    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    2.2850    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    2.2010   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090    0.1457    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    0.3448    2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9885   -0.9179   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9814    0.4592   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065    0.7180   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1383   -0.9544    1.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    0.8279    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.0852   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    0.4166    2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1444   -1.3824    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0512    0.0195   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    0.1394   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2113    0.2125   -2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -1.7323   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -2.1497    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171   -2.5885    1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0539   -3.2870   -0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269    0.1770    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5606    0.2677    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8157    1.9090   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615    1.1734   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.0329   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    2.7776   -2.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.4511    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545   -0.5744    3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidic acid)	Generator
Bis(ethyl 1-sulphanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidate)	Generator
Bis(ethyl 1-sulphanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methanecarboximidic acid)	Generator

Chemical Formula

C₃₂H₄₆N₂O₁₂S₂

Average Molecular Weight

714.844

Monoisotopic Molecular Weight

714.249216326

IUPAC Name

(E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide

Traditional Name

(E)-(ethyl 1-sulfanyl-N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)methenecarboximidate); N-({4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]phenyl}methyl)ethoxycarbothioamide

CAS Registry Number

Not Available

SMILES

CCOC(=S)NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1.CCO\C(S)=N/CC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/2C16H23NO6S/c2*1-3-21-16(24)17-8-10-4-6-11(7-5-10)23-15-14(20)13(19)12(18)9(2)22-15/h2*4-7,9,12-15,18-20H,3,8H2,1-2H3,(H,17,24)

InChI Key

FAHJOMFTPISLNV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
O-glycosyl compound
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Thiocarbamic acid ester
Secondary alcohol
Thiocarbamic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.26	ChemAxon
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	100.41 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	90.92 m³·mol⁻¹	ChemAxon
Polarizability	37.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	256.815	32859911
AllCCS	[M+H-H2O]+	256.471	32859911
AllCCS	[M+Na]+	257.157	32859911
AllCCS	[M+NH4]+	257.087	32859911
AllCCS	[M-H]-	245.934	32859911
AllCCS	[M+Na-2H]-	249.425	32859911
AllCCS	[M+HCOO]-	253.357	32859911
DeepCCS	[M+H]+	239.836	30932474
DeepCCS	[M-H]-	238.012	30932474
DeepCCS	[M-2H]-	271.254	30932474
DeepCCS	[M+Na]+	245.498	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazimicin A,4TMS,isomer #1	CCOC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2900.9	Semi standard non polar	33892256
Niazimicin A,4TMS,isomer #1	CCOC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2706.0	Standard non polar	33892256
Niazimicin A,4TMS,isomer #1	CCOC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3234.0	Standard polar	33892256
Niazimicin A,4TMS,isomer #2	CCO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	2944.6	Semi standard non polar	33892256
Niazimicin A,4TMS,isomer #2	CCO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	2623.3	Standard non polar	33892256
Niazimicin A,4TMS,isomer #2	CCO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	3261.4	Standard polar	33892256
Niazimicin A,4TBDMS,isomer #1	CCOC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3743.7	Semi standard non polar	33892256
Niazimicin A,4TBDMS,isomer #1	CCOC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3348.4	Standard non polar	33892256
Niazimicin A,4TBDMS,isomer #1	CCOC(=S)N(CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C	3565.5	Standard polar	33892256
Niazimicin A,4TBDMS,isomer #2	CCO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)S[Si](C)(C)C(C)(C)C	3657.3	Semi standard non polar	33892256
Niazimicin A,4TBDMS,isomer #2	CCO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)S[Si](C)(C)C(C)(C)C	3184.0	Standard non polar	33892256
Niazimicin A,4TBDMS,isomer #2	CCO/C(=N\CC1=CC=C(OC2OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C=C1)S[Si](C)(C)C(C)(C)C	3575.6	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimicin A 10V, Positive-QTOF	splash10-014i-0000000900-64aecaf451b79cc2d58c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimicin A 20V, Positive-QTOF	splash10-014i-0000000900-64aecaf451b79cc2d58c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimicin A 40V, Positive-QTOF	splash10-014i-0000000900-64aecaf451b79cc2d58c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimicin A 10V, Negative-QTOF	splash10-03di-0000000900-e5dd6d9b7604a30ea658	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimicin A 20V, Negative-QTOF	splash10-03di-0000000900-e5dd6d9b7604a30ea658	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazimicin A 40V, Negative-QTOF	splash10-03di-0000000900-e5dd6d9b7604a30ea658	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008634

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Niazimicin A (HMDB0303174)

MOL for HMDB0303174 (Niazimicin A)

3D MOL for HMDB0303174 (Niazimicin A)

3D SDF for HMDB0303174 (Niazimicin A)

3D-SDF for HMDB0303174 (Niazimicin A)

PDB for HMDB0303174 (Niazimicin A)

3D PDB for HMDB0303174 (Niazimicin A)

SMILES for HMDB0303174 (Niazimicin A)

INCHI for HMDB0303174 (Niazimicin A)

Structure for HMDB0303174 (Niazimicin A)

3D Structure for HMDB0303174 (Niazimicin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra