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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:52:18 UTC

Update Date

2021-09-24 03:52:18 UTC

HMDB ID

HMDB0303690

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Niazicin A

Description

bis(4,5-dihydroxy-6-[4-({[methoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate) 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(4,5-dihydroxy-6-[4-({[methoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate).

Structure

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


  Mrv0541 02241207492D          

 52 54  0  0  0  0            999 V2000
   -4.6849    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    4.4733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802   -1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.3760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733   -1.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    3.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    4.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6849    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1926   -1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816   -2.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -0.2934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4925   -3.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    3.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -4.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -3.5067    0.0000 O   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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 49  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 48  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

HMDB0303690
     RDKit          3D
Niazicin A
 98100  0  0  0  0  0  0  0  0999 V2000
    7.8279   -0.4590    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    0.9204    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    1.4593   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.9321   -1.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    0.8786   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.2776    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -0.4601    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.3410   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.1724   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.8139    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.0374    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.3520   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.2717    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.7898    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652    1.8631    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -0.3756    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.1053   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.2103   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.7337   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -0.1338    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5085   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.9135   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.2289   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.7324   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.6476    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.4466    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    0.4414    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    0.1372    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -0.4809   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -1.6979    0.5838 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.0594   -1.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.6608   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.4771   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.1783   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.0028   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.1215   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.0507   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.8799    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.8231    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.3190   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.9354   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1136    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.0380    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.0844   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9880   -1.1033   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.9977   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    0.1072    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.2005    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.0021    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.3127    1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.5603   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.3888   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314   -1.0321   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244   -0.9838    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -0.4868    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    3.9813   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.0998    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.2569    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    1.1369   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.8398   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.4576   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.1607   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    2.4294    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    2.5289    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    1.4535    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.6452    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    0.5614   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582    0.2481   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7644    1.8320   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -2.3857    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -1.2407   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.2104   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.0474   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.4477    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -2.0836    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    1.1275    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399   -0.4917    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    0.9511    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.7304   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.7476   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.2573   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.8526   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5444   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4243    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    2.1216   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    1.4232   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -0.1548   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.2742   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.7792    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595   -2.1198   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -0.7291    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -0.4125   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.8029    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    2.0003    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.4077    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.3901    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.2767    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    0.9596   -0.2104 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
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 36 51  1  0
 51 52  2  0
 26  7  1  0
 52 33  1  0
 23 12  1  0
 49 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  9 60  1  0
 12 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
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 27 78  1  0
 31 79  1  0
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 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  1  0
M  END


  Mrv0541 02241207492D          

 52 54  0  0  0  0            999 V2000
   -4.6849    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    3.1791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    4.4733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7962    3.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6802   -1.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5994   -2.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9885   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460    3.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -3.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2988   -4.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3526   -3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    1.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2241    2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    2.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    3.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    3.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7490   -0.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2447   -2.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0068    3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   -3.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -4.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -3.5067    0.0000 O   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
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 49  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 48  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303690

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)

> <INCHI_KEY>
IQMSLIJFKLWXRI-UHFFFAOYSA-N

> <FORMULA>
C34H46N2O14S2

> <MOLECULAR_WEIGHT>
770.864

> <EXACT_MASS>
770.23904557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.090309967305735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_LOGP>
1.343423537333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.260584244434174

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762312907595499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
95.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303690
     RDKit          3D
Niazicin A
 98100  0  0  0  0  0  0  0  0999 V2000
    7.8279   -0.4590    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    0.9204    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    1.4593   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.9321   -1.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    0.8786   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.2776    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -0.4601    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.3410   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.1724   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.8139    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.0374    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.3520   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.2717    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.7898    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652    1.8631    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -0.3756    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.1053   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.2103   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.7337   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -0.1338    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5085   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.9135   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.2289   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.7324   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.6476    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.4466    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    0.4414    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    0.1372    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -0.4809   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5601   -0.0594   -1.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.6608   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.4771   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.1783   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.0028   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.1215   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.0507   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.8799    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.8231    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.3190   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.9354   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1136    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.0380    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.0844   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9880   -1.1033   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.9977   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    0.1072    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.2005    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.0021    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.3127    1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.5603   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.3888   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314   -1.0321   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9761   -0.4868    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    3.9813   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.0998    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4987    1.1369   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.8398   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.4576   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.1607   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    2.4294    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    2.5289    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    1.4535    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.6452    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    0.5614   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582    0.2481   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7644    1.8320   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -2.3857    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -1.2407   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.2104   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.0474   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.4477    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -2.0836    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    1.1275    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399   -0.4917    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    0.9511    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.7304   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.7476   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.2573   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.8526   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5444   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4243    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    2.1216   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    1.4232   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -0.1548   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.2742   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.7792    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595   -2.1198   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -0.7291    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -0.4125   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.8029    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    2.0003    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.4077    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.3901    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.2767    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    0.9596   -0.2104 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
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 36 51  1  0
 51 52  2  0
 26  7  1  0
 52 33  1  0
 23 12  1  0
 49 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  9 60  1  0
 12 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 38 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  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      -8.745   3.840   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.745   2.297   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.411   1.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.080   2.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.080   3.840   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.411   4.608   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.411  -0.015   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.016   6.808   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.746   5.934   0.000  0.00  0.00           O+0
HETATM   10  S   UNK     0      -6.016   8.350   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0      -3.353   6.597   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.967  -1.491   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.005  -2.627   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.542  -4.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.041  -4.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.003  -3.298   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.466  -1.835   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.586  -5.230   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.420  -0.702   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.497  -3.632   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -5.579  -5.898   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      -7.553   6.931   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -8.352   5.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.620  -7.034   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.158  -8.504   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.125  -6.700   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.353   3.994   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.353   2.452   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.687   1.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.018   2.452   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.018   3.994   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.687   4.762   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.687   0.139   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.083   6.962   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.352   6.088   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       6.083   8.504   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0       8.745   6.752   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.131  -1.337   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.093  -2.473   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.556  -3.940   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.057  -4.274   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.095  -3.143   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.632  -1.681   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.512  -5.076   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.678  -0.548   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       8.601  -3.478   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       6.519  -5.744   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       4.545   7.085   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.746   5.767   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.478  -6.880   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.940  -8.350   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.973  -6.546   0.000  0.00  0.00           O+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                                                            
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   24                                                       
CONECT   22    8   23                                                       
CONECT   23    6   22                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   28   32                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   27   31   49                                                  
CONECT   33   29   38                                                       
CONECT   34   35   36   48                                                  
CONECT   35   34   37                                                       
CONECT   36   34                                                            
CONECT   37   35                                                            
CONECT   38   33   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   38   42   45                                                  
CONECT   44   40                                                            
CONECT   45   43                                                            
CONECT   46   42                                                            
CONECT   47   41   50                                                       
CONECT   48   34   49                                                       
CONECT   49   32   48                                                       
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

COMPND    HMDB0303690
HETATM    1  C1  UNL     1       7.828  -0.459   0.771  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.725   0.920   0.650  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.710   1.459  -0.112  1.00  0.00           C  
HETATM    4  S1  UNL     1       6.984   2.932  -1.135  1.00  0.00           S  
HETATM    5  N1  UNL     1       5.575   0.879  -0.064  1.00  0.00           N  
HETATM    6  C3  UNL     1       5.387  -0.278   0.751  1.00  0.00           C  
HETATM    7  C4  UNL     1       3.876  -0.460   0.709  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.059   0.341  -0.048  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.697   0.172  -0.089  1.00  0.00           C  
HETATM   10  C7  UNL     1       1.094  -0.814   0.634  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.257  -1.037   0.639  1.00  0.00           O  
HETATM   12  C8  UNL     1      -1.261  -0.352  -0.048  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.063   0.272   0.897  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.171   0.790   0.228  1.00  0.00           C  
HETATM   15  C10 UNL     1      -3.865   1.863   1.008  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.137  -0.376   0.070  1.00  0.00           C  
HETATM   17  O4  UNL     1      -5.248   0.105  -0.662  1.00  0.00           O  
HETATM   18  C12 UNL     1      -6.525   0.210  -0.135  1.00  0.00           C  
HETATM   19  C13 UNL     1      -7.590   0.734  -1.028  1.00  0.00           C  
HETATM   20  O5  UNL     1      -6.713  -0.134   1.042  1.00  0.00           O  
HETATM   21  C14 UNL     1      -3.430  -1.509  -0.592  1.00  0.00           C  
HETATM   22  O6  UNL     1      -4.195  -1.914  -1.685  1.00  0.00           O  
HETATM   23  C15 UNL     1      -2.024  -1.229  -0.993  1.00  0.00           C  
HETATM   24  O7  UNL     1      -2.015  -0.732  -2.296  1.00  0.00           O  
HETATM   25  C16 UNL     1       1.899  -1.648   1.416  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.256  -1.447   1.430  1.00  0.00           C  
HETATM   27  C18 UNL     1       6.492   0.441   2.034  1.00  0.00           C  
HETATM   28  O8  UNL     1       6.768   0.137   0.687  1.00  0.00           O  
HETATM   29  C19 UNL     1       5.796  -0.481  -0.078  1.00  0.00           C  
HETATM   30  S2  UNL     1       4.941  -1.698   0.584  1.00  0.00           S  
HETATM   31  N2  UNL     1       5.560  -0.059  -1.396  1.00  0.00           N  
HETATM   32  C20 UNL     1       4.563  -0.661  -2.244  1.00  0.00           C  
HETATM   33  C21 UNL     1       3.217  -0.477  -1.664  1.00  0.00           C  
HETATM   34  C22 UNL     1       2.122  -1.178  -2.161  1.00  0.00           C  
HETATM   35  C23 UNL     1       0.875  -1.003  -1.626  1.00  0.00           C  
HETATM   36  C24 UNL     1       0.646  -0.121  -0.568  1.00  0.00           C  
HETATM   37  O9  UNL     1      -0.595   0.051  -0.039  1.00  0.00           O  
HETATM   38  C25 UNL     1      -0.944   0.880   1.001  1.00  0.00           C  
HETATM   39  O10 UNL     1      -1.864   1.823   0.547  1.00  0.00           O  
HETATM   40  C26 UNL     1      -2.927   1.319  -0.162  1.00  0.00           C  
HETATM   41  C27 UNL     1      -2.435   0.935  -1.546  1.00  0.00           C  
HETATM   42  C28 UNL     1      -3.488   0.114   0.524  1.00  0.00           C  
HETATM   43  O11 UNL     1      -4.876  -0.038   0.324  1.00  0.00           O  
HETATM   44  C29 UNL     1      -5.488  -1.084  -0.320  1.00  0.00           C  
HETATM   45  C30 UNL     1      -6.988  -1.103  -0.454  1.00  0.00           C  
HETATM   46  O12 UNL     1      -4.767  -1.998  -0.780  1.00  0.00           O  
HETATM   47  C31 UNL     1      -3.101   0.107   1.964  1.00  0.00           C  
HETATM   48  O13 UNL     1      -3.603   1.200   2.668  1.00  0.00           O  
HETATM   49  C32 UNL     1      -1.594  -0.002   2.067  1.00  0.00           C  
HETATM   50  O14 UNL     1      -1.162  -1.313   1.989  1.00  0.00           O  
HETATM   51  C33 UNL     1       1.736   0.560  -0.093  1.00  0.00           C  
HETATM   52  C34 UNL     1       3.009   0.389  -0.630  1.00  0.00           C  
HETATM   53  H1  UNL     1       7.931  -1.032  -0.180  1.00  0.00           H  
HETATM   54  H2  UNL     1       7.524  -0.984   1.657  1.00  0.00           H  
HETATM   55  H3  UNL     1       8.976  -0.487   1.013  1.00  0.00           H  
HETATM   56  H4  UNL     1       6.223   3.981  -0.596  1.00  0.00           H  
HETATM   57  H5  UNL     1       5.512  -0.100   1.834  1.00  0.00           H  
HETATM   58  H6  UNL     1       5.656  -1.257   0.350  1.00  0.00           H  
HETATM   59  H7  UNL     1       3.499   1.137  -0.638  1.00  0.00           H  
HETATM   60  H8  UNL     1       1.133   0.840  -0.704  1.00  0.00           H  
HETATM   61  H9  UNL     1      -0.809   0.458  -0.647  1.00  0.00           H  
HETATM   62  H10 UNL     1      -2.929   1.161  -0.785  1.00  0.00           H  
HETATM   63  H11 UNL     1      -3.104   2.429   1.587  1.00  0.00           H  
HETATM   64  H12 UNL     1      -4.449   2.529   0.348  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.581   1.454   1.760  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.469  -0.645   1.115  1.00  0.00           H  
HETATM   67  H15 UNL     1      -7.353   0.561  -2.079  1.00  0.00           H  
HETATM   68  H16 UNL     1      -8.558   0.248  -0.731  1.00  0.00           H  
HETATM   69  H17 UNL     1      -7.764   1.832  -0.844  1.00  0.00           H  
HETATM   70  H18 UNL     1      -3.437  -2.386   0.116  1.00  0.00           H  
HETATM   71  H19 UNL     1      -4.218  -1.241  -2.410  1.00  0.00           H  
HETATM   72  H20 UNL     1      -1.471  -2.210  -1.036  1.00  0.00           H  
HETATM   73  H21 UNL     1      -1.280  -0.047  -2.348  1.00  0.00           H  
HETATM   74  H22 UNL     1       1.451  -2.448   2.008  1.00  0.00           H  
HETATM   75  H23 UNL     1       3.921  -2.084   2.034  1.00  0.00           H  
HETATM   76  H24 UNL     1       5.626   1.127   2.144  1.00  0.00           H  
HETATM   77  H25 UNL     1       6.240  -0.492   2.607  1.00  0.00           H  
HETATM   78  H26 UNL     1       7.392   0.951   2.472  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.135   0.730  -1.786  1.00  0.00           H  
HETATM   80  H28 UNL     1       4.796  -1.748  -2.329  1.00  0.00           H  
HETATM   81  H29 UNL     1       4.616  -0.257  -3.275  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.330  -1.853  -2.978  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.023  -1.544  -2.008  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.088   1.424   1.397  1.00  0.00           H  
HETATM   85  H33 UNL     1      -3.729   2.122  -0.259  1.00  0.00           H  
HETATM   86  H34 UNL     1      -1.473   1.423  -1.799  1.00  0.00           H  
HETATM   87  H35 UNL     1      -2.283  -0.155  -1.637  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.205   1.274  -2.300  1.00  0.00           H  
HETATM   89  H37 UNL     1      -2.974  -0.779   0.059  1.00  0.00           H  
HETATM   90  H38 UNL     1      -7.360  -2.120  -0.695  1.00  0.00           H  
HETATM   91  H39 UNL     1      -7.383  -0.729   0.514  1.00  0.00           H  
HETATM   92  H40 UNL     1      -7.289  -0.412  -1.267  1.00  0.00           H  
HETATM   93  H41 UNL     1      -3.522  -0.803   2.438  1.00  0.00           H  
HETATM   94  H42 UNL     1      -3.695   2.000   2.096  1.00  0.00           H  
HETATM   95  H43 UNL     1      -1.291   0.408   3.041  1.00  0.00           H  
HETATM   96  H44 UNL     1      -0.270  -1.390   2.417  1.00  0.00           H  
HETATM   97  H45 UNL     1       1.686   1.277   0.729  1.00  0.00           H  
HETATM   98  H46 UNL     1       3.823   0.960  -0.210  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3
CONECT    3    4    5    5
CONECT    4   56
CONECT    5    6
CONECT    6    7   57   58
CONECT    7    8    8   26
CONECT    8    9   59
CONECT    9   10   10   60
CONECT   10   11   25
CONECT   11   12
CONECT   12   13   23   61
CONECT   13   14
CONECT   14   15   16   62
CONECT   15   63   64   65
CONECT   16   17   21   66
CONECT   17   18
CONECT   18   19   20   20
CONECT   19   67   68   69
CONECT   21   22   23   70
CONECT   22   71
CONECT   23   24   72
CONECT   24   73
CONECT   25   26   26   74
CONECT   26   75
CONECT   27   28   76   77   78
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   79
CONECT   32   33   80   81
CONECT   33   34   34   52
CONECT   34   35   82
CONECT   35   36   36   83
CONECT   36   37   51
CONECT   37   38
CONECT   38   39   49   84
CONECT   39   40
CONECT   40   41   42   85
CONECT   41   86   87   88
CONECT   42   43   47   89
CONECT   43   44
CONECT   44   45   46   46
CONECT   45   90   91   92
CONECT   47   48   49   93
CONECT   48   94
CONECT   49   50   95
CONECT   50   96
CONECT   51   52   52   97
CONECT   52   98
END

HMDB0303690
     RDKit          3D
Niazicin A
 98100  0  0  0  0  0  0  0  0999 V2000
    7.8279   -0.4590    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    0.9204    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    1.4593   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    2.9321   -1.1351 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    0.8786   -0.0640 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868   -0.2776    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759   -0.4601    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595    0.3410   -0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    0.1724   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.8139    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.0374    0.6393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -0.3520   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.2717    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    0.7898    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8652    1.8631    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -0.3756    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.1053   -0.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5250    0.2103   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5903    0.7337   -1.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7131   -0.1338    1.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4302   -1.5085   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -1.9135   -1.6854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -1.2289   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -0.7324   -2.2958 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -1.6476    1.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -1.4466    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    0.4414    2.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7685    0.1372    0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7960   -0.4809   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -1.6979    0.5838 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -0.0594   -1.3955 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -0.6608   -2.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.4771   -1.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.1783   -2.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.0028   -1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463   -0.1215   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    0.0507   -0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    0.8799    1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    1.8231    0.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.3190   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.9354   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4880    0.1136    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757   -0.0380    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4876   -1.0844   -0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9880   -1.1033   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -1.9977   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    0.1072    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6034    1.2005    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -0.0021    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.3127    1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355    0.5603   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    0.3888   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9314   -1.0321   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5244   -0.9838    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761   -0.4868    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    3.9813   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -0.0998    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6560   -1.2569    0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    1.1369   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    0.8398   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8091    0.4576   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    1.1607   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1038    2.4294    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    2.5289    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814    1.4535    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4685   -0.6452    1.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3533    0.5614   -2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5582    0.2481   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7644    1.8320   -0.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4375   -2.3857    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184   -1.2407   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -2.2104   -1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -0.0474   -2.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4510   -2.4477    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214   -2.0836    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6262    1.1275    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2399   -0.4917    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916    0.9511    2.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1346    0.7304   -1.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.7476   -2.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -0.2573   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3301   -1.8526   -2.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -1.5444   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.4243    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7294    2.1216   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726    1.4232   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -0.1548   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048    1.2742   -2.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9741   -0.7792    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3595   -2.1198   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -0.7291    0.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2894   -0.4125   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.8029    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    2.0003    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905    0.4077    3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698   -1.3901    2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862    1.2767    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    0.9596   -0.2104 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
  3  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 10 25  1  0
 25 26  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 36 51  1  0
 51 52  2  0
 26  7  1  0
 52 33  1  0
 23 12  1  0
 49 38  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  6 57  1  0
  6 58  1  0
  8 59  1  0
  9 60  1  0
 12 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 15 65  1  0
 16 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 24 73  1  0
 25 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 27 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 34 82  1  0
 35 83  1  0
 38 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 41 88  1  0
 42 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
 47 93  1  0
 48 94  1  0
 49 95  1  0
 50 96  1  0
 51 97  1  0
 52 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bis(4,5-dihydroxy-6-[4-({[methoxy(sulfanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetic acid)	Generator
Bis(4,5-dihydroxy-6-[4-({[methoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetate)	Generator
Bis(4,5-dihydroxy-6-[4-({[methoxy(sulphanyl)methylidene]amino}methyl)phenoxy]-2-methyloxan-3-yl acetic acid)	Generator

Chemical Formula

C₃₄H₄₆N₂O₁₄S₂

Average Molecular Weight

770.864

Monoisotopic Molecular Weight

770.23904557

IUPAC Name

4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

Traditional Name

4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)

InChI Key

IQMSLIJFKLWXRI-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
Carboxylic acid ester
Secondary alcohol
Acetal
Carboximidic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organosulfur compound
Carbonyl group
Alcohol
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Not Available

Role

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	1.34	ChemAxon
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.48 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	95.32 m³·mol⁻¹	ChemAxon
Polarizability	39.09 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]+	264.788	32859911
AllCCS	[M+H-H2O]+	264.71	32859911
AllCCS	[M+Na]+	264.81	32859911
AllCCS	[M+NH4]+	264.812	32859911
AllCCS	[M-H]-	262.064	32859911
AllCCS	[M+Na-2H]-	265.986	32859911
AllCCS	[M+HCOO]-	270.373	32859911
DeepCCS	[M+H]+	249.945	30932474
DeepCCS	[M-H]-	248.121	30932474
DeepCCS	[M-2H]-	281.362	30932474
DeepCCS	[M+Na]+	255.578	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Niazicin A,3TMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2919.6	Semi standard non polar	33892256
Niazicin A,3TMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	2650.5	Standard non polar	33892256
Niazicin A,3TMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)[Si](C)(C)C	3587.0	Standard polar	33892256
Niazicin A,3TMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	2918.6	Semi standard non polar	33892256
Niazicin A,3TMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	2645.6	Standard non polar	33892256
Niazicin A,3TMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C=C1)S[Si](C)(C)C	3613.3	Standard polar	33892256
Niazicin A,3TBDMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3592.1	Semi standard non polar	33892256
Niazicin A,3TBDMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3158.3	Standard non polar	33892256
Niazicin A,3TBDMS,isomer #1	COC(=S)N(CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3799.0	Standard polar	33892256
Niazicin A,3TBDMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3521.1	Semi standard non polar	33892256
Niazicin A,3TBDMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3069.5	Standard non polar	33892256
Niazicin A,3TBDMS,isomer #2	CO/C(=N\CC1=CC=C(OC2OC(C)C(OC(C)=O)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	3805.6	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 - Niazicin A 10V, Positive-QTOF	splash10-00di-0000000900-72d234a559f4d322e521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin A 20V, Positive-QTOF	splash10-00di-0000000900-72d234a559f4d322e521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin A 40V, Positive-QTOF	splash10-00di-0000000900-72d234a559f4d322e521	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin A 10V, Negative-QTOF	splash10-014i-0000000900-efd047da1d34224c95f5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin A 20V, Negative-QTOF	splash10-014i-0000000900-efd047da1d34224c95f5	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Niazicin A 40V, Negative-QTOF	splash10-014i-0000000900-efd047da1d34224c95f5	2016-08-04	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

FDB018432

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 Niazicin A (HMDB0303690)

MOL for HMDB0303690 (Niazicin A)

3D MOL for HMDB0303690 (Niazicin A)

3D SDF for HMDB0303690 (Niazicin A)

3D-SDF for HMDB0303690 (Niazicin A)

PDB for HMDB0303690 (Niazicin A)

3D PDB for HMDB0303690 (Niazicin A)

SMILES for HMDB0303690 (Niazicin A)

INCHI for HMDB0303690 (Niazicin A)

Structure for HMDB0303690 (Niazicin A)

3D Structure for HMDB0303690 (Niazicin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra