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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:49:05 UTC

Update Date

2021-09-26 23:06:33 UTC

HMDB ID

HMDB0253381

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Idremcinal

Description

Idremcinal belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on Idremcinal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Idremcinal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Idremcinal is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112113492D          

 52 55  0  0  0  0            999 V2000
    4.1539   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    4.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    5.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    5.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 10 47  1  0  0  0  0
  8 48  1  0  0  0  0
  6 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END

HMDB0253381
     RDKit          3D
Idremcinal
121124  0  0  0  0  0  0  0  0999 V2000
   -6.0414   -3.2178    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -3.8577    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -3.7625    2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -2.5422    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -1.2630    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.4031    2.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.6612    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.2777   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.5006    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.4141    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.6625    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    3.1241   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    3.9253   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    3.5023   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    5.2616   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    6.1455   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    3.4923   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    4.1986   -3.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.5865   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7323   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.5956    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.0529    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.9945    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.2697    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.1498    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0679    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.3176    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    3.2364   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    4.6504    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    3.0554   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    1.7588   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    1.4433   -1.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5082   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.2226   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.0255   -2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.3662   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    0.6177   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.0265    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.7394    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -2.0704   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.2309    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.6961    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -4.7882    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -3.8531    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.6020    1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -5.0696    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -5.8712   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -4.7422    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -3.5327    2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -4.6520    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -4.2239   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -5.9241    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -3.6278    3.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -3.5486    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -2.1189    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   -4.9134    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -3.3863    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -4.2636    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.3937    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.2581   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    0.3132   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    0.1896    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.9799    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    2.6486    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    2.4250   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    3.9053    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    4.1133   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    2.4471   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    3.5688   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    5.9991   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    6.2851   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    7.1915   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    2.4120   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    3.6494   -4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.6454   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    5.4388   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    5.3268   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    4.3867   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.9049    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.0199    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    0.9938    3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.6234    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.2532   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    1.3116   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.9649   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    5.3018   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    4.7154    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    5.0256    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    3.2343   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    3.9088   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    1.9279    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    2.1318   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577    3.1474   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    3.1287   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.6817   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141    0.3142   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.5507   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -1.0682   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -0.3056    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    1.3974    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113    0.1348   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.0726   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3964    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -3.1037   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.3525   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -2.0170   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -2.1220   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.8158    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -5.1760    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -4.3544    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -5.6307   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -5.7107    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -6.4637    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -5.3353   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -6.6816   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -5.4740    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -3.6828    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -3.6733   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -3.5233   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -5.0501   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -6.0283    0.6934 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
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
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 50  3  1  0
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 45 39  1  0
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 41107  1  0
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 43110  1  0
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 46112  1  0
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 48116  1  0
 49117  1  0
 51118  1  0
 51119  1  0
 51120  1  0
 52121  1  0
M  END


  Mrv1652309112113492D          

 52 55  0  0  0  0            999 V2000
    4.1539   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    4.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    5.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080    6.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    5.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 35 46  1  0  0  0  0
 10 47  1  0  0  0  0
  8 48  1  0  0  0  0
  6 49  1  0  0  0  0
  5 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253381

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3

> <INCHI_KEY>
FPBKIOZMKHHNLL-UHFFFAOYSA-N

> <FORMULA>
C39H69NO12

> <MOLECULAR_WEIGHT>
743.976

> <EXACT_MASS>
743.481976666

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
82.29342848200392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethyl-3,4-dihydroxy-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-11-({3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl}oxy)-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

> <ALOGPS_LOGP>
4.17

> <JCHEM_LOGP>
3.3997288026666683

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.948330743813031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.46554783189589

> <JCHEM_PKA_STRONGEST_BASIC>
9.631149931278532

> <JCHEM_POLAR_SURFACE_AREA>
165.84

> <JCHEM_REFRACTIVITY>
193.87570000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-3,4-dihydroxy-11-({3-hydroxy-4-[isopropyl(methyl)amino]-6-methyloxan-2-yl}oxy)-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253381
     RDKit          3D
Idremcinal
121124  0  0  0  0  0  0  0  0999 V2000
   -6.0414   -3.2178    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -3.8577    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -3.7625    2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -2.5422    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -1.2630    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.4031    2.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.6612    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.2777   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.5006    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.4141    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.6625    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    3.1241   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    3.9253   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    3.5023   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    5.2616   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    6.1455   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    3.4923   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    4.1986   -3.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.5865   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7323   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.5956    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.0529    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.9945    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.2697    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.1498    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0679    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.3176    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    3.2364   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    4.6504    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    3.0554   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    1.7588   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    1.4433   -1.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5082   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.2226   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.0255   -2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.3662   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    0.6177   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.0265    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.7394    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -2.0704   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.2309    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.6961    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -4.7882    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -3.8531    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.6020    1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -5.0696    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -5.8712   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -4.7422    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -3.5327    2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -4.6520    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -4.2239   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -5.9241    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -3.6278    3.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -3.5486    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -2.1189    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   -4.9134    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -3.3863    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -4.2636    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.3937    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.2581   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    0.3132   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    0.1896    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.9799    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    2.6486    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    2.4250   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    3.9053    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    4.1133   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    2.4471   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    3.5688   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    5.9991   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    6.2851   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    7.1915   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    2.4120   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    3.6494   -4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.6454   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    5.4388   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    5.3268   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    4.3867   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.9049    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.0199    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    0.9938    3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.6234    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.2532   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    1.3116   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.9649   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    5.3018   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    4.7154    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    5.0256    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    3.2343   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    3.9088   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    1.9279    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    2.1318   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577    3.1474   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    3.1287   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7394   -0.6817   -1.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2141    0.3142   -2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    0.5507   -3.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   -1.0682   -2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851   -0.3056    0.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    1.3974    0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4113    0.1348   -0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408   -0.0726   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303    0.3964    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -3.1037   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -1.3525   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -2.0170   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -2.1220   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.8158    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -5.1760    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -4.3544    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -5.6307   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -5.7107    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -6.4637    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -5.3353   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -6.6816   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -5.4740    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -3.6828    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -3.6733   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -3.5233   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -5.0501   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -6.0283    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.754  -3.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.759  -1.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.427  -0.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.091  -1.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.543  -0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.092  -1.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.326   0.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.863   0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.427   1.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.438   3.158   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.360   1.474   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.774   3.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.105   3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.441   3.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.773   3.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.768   1.602   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.099   0.828   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.432   0.836   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.109   3.908   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.446   5.456   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.782   6.222   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.786   7.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.122   8.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.454   7.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.449   6.214   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.113   5.448   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.780   5.440   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.790   8.520   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.404   9.890   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.850   9.885   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.389   9.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.101   1.610   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.778   5.464   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.447   6.238   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.452   7.778   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.120   8.552   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.216   7.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.220   6.246   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.111   5.472   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.556   5.480   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.125  10.092   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.461  10.858   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.206  10.866   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.202  12.406   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.542  10.100   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.788   8.544   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.939   3.511   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.690  -1.059   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.461  -2.408   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.811   0.838   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.401  -2.847   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.833  -2.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   50                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   47                                             
CONECT   11   10    7                                                       
CONECT   12   10   13   33                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3                                                       
CONECT   19   15                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29   30                                             
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   13                                                            
CONECT   33   12   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   46                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   35                                                            
CONECT   47   10                                                            
CONECT   48    8                                                            
CONECT   49    6                                                            
CONECT   50    5                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0253381
HETATM    1  C1  UNL     1      -6.041  -3.218   2.909  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.163  -3.858   1.868  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.708  -3.763   2.163  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.145  -2.542   2.283  1.00  0.00           O  
HETATM    5  C4  UNL     1      -3.307  -1.263   2.044  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.865  -0.403   2.776  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.790  -0.661   0.753  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.030  -0.278  -0.009  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.880   0.501   1.045  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.969   1.414   0.024  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.421   2.662   0.445  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.733   3.124  -0.051  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.674   3.925  -1.363  1.00  0.00           C  
HETATM   14  C11 UNL     1      -4.883   3.502  -2.181  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.737   5.262  -1.088  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.797   6.145  -2.104  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.433   3.492  -2.069  1.00  0.00           C  
HETATM   18  O5  UNL     1      -2.246   4.199  -3.240  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.199   3.586  -1.211  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.312   4.732  -1.663  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.451   3.596   0.152  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.544   0.053   1.493  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.043   0.994   2.556  1.00  0.00           C  
HETATM   24  C18 UNL     1       0.515  -0.270   0.514  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.777   0.150   1.011  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.419   1.068   0.240  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.555   2.318   0.916  1.00  0.00           O  
HETATM   28  C20 UNL     1       2.725   3.236  -0.117  1.00  0.00           C  
HETATM   29  C21 UNL     1       2.444   4.650   0.317  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.080   3.055  -0.705  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.753   1.759  -0.424  1.00  0.00           C  
HETATM   32  N1  UNL     1       5.587   1.443  -1.587  1.00  0.00           N  
HETATM   33  C24 UNL     1       6.580   2.508  -1.707  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.353   0.223  -1.396  1.00  0.00           C  
HETATM   35  C26 UNL     1       7.138   0.026  -2.682  1.00  0.00           C  
HETATM   36  C27 UNL     1       7.376   0.366  -0.275  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.827   0.618  -0.084  1.00  0.00           C  
HETATM   38  O9  UNL     1       4.383  -0.026   1.019  1.00  0.00           O  
HETATM   39  C29 UNL     1       0.683  -1.739   0.220  1.00  0.00           C  
HETATM   40  C30 UNL     1       0.434  -2.070  -1.222  1.00  0.00           C  
HETATM   41  C31 UNL     1       2.110  -2.231   0.527  1.00  0.00           C  
HETATM   42  C32 UNL     1       1.810  -3.696   0.652  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.835  -4.788   0.466  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.536  -3.853   0.947  1.00  0.00           C  
HETATM   45  O10 UNL     1      -0.010  -2.602   1.083  1.00  0.00           O  
HETATM   46  C35 UNL     1      -0.339  -5.070   1.144  1.00  0.00           C  
HETATM   47  C36 UNL     1      -0.522  -5.871  -0.093  1.00  0.00           C  
HETATM   48  C37 UNL     1      -1.533  -4.742   1.926  1.00  0.00           C  
HETATM   49  O11 UNL     1      -1.267  -3.533   2.618  1.00  0.00           O  
HETATM   50  C38 UNL     1      -2.859  -4.652   1.270  1.00  0.00           C  
HETATM   51  C39 UNL     1      -2.936  -4.224  -0.123  1.00  0.00           C  
HETATM   52  O12 UNL     1      -3.485  -5.924   1.348  1.00  0.00           O  
HETATM   53  H1  UNL     1      -5.766  -3.628   3.895  1.00  0.00           H  
HETATM   54  H2  UNL     1      -7.081  -3.549   2.706  1.00  0.00           H  
HETATM   55  H3  UNL     1      -6.042  -2.119   2.872  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.496  -4.913   1.797  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.421  -3.386   0.901  1.00  0.00           H  
HETATM   58  H6  UNL     1      -3.584  -4.264   3.181  1.00  0.00           H  
HETATM   59  H7  UNL     1      -2.182  -1.394   0.189  1.00  0.00           H  
HETATM   60  H8  UNL     1      -4.528  -1.258  -0.275  1.00  0.00           H  
HETATM   61  H9  UNL     1      -3.791   0.313  -0.890  1.00  0.00           H  
HETATM   62  H10 UNL     1      -4.729   0.190   0.713  1.00  0.00           H  
HETATM   63  H11 UNL     1      -2.326   0.980   2.008  1.00  0.00           H  
HETATM   64  H12 UNL     1      -2.520   2.649   1.580  1.00  0.00           H  
HETATM   65  H13 UNL     1      -4.559   2.425  -0.086  1.00  0.00           H  
HETATM   66  H14 UNL     1      -4.088   3.905   0.711  1.00  0.00           H  
HETATM   67  H15 UNL     1      -5.777   4.113  -1.861  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.145   2.447  -1.966  1.00  0.00           H  
HETATM   69  H17 UNL     1      -4.694   3.569  -3.262  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.669   5.999  -2.791  1.00  0.00           H  
HETATM   71  H19 UNL     1      -2.910   6.285  -2.729  1.00  0.00           H  
HETATM   72  H20 UNL     1      -3.996   7.191  -1.671  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.617   2.412  -2.365  1.00  0.00           H  
HETATM   74  H22 UNL     1      -2.371   3.649  -4.029  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.600   2.645  -1.415  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.068   5.439  -0.869  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.827   5.327  -2.463  1.00  0.00           H  
HETATM   78  H26 UNL     1       0.624   4.387  -2.148  1.00  0.00           H  
HETATM   79  H27 UNL     1      -0.724  -0.905   2.089  1.00  0.00           H  
HETATM   80  H28 UNL     1       0.155   2.020   2.201  1.00  0.00           H  
HETATM   81  H29 UNL     1      -0.611   0.994   3.464  1.00  0.00           H  
HETATM   82  H30 UNL     1       1.035   0.623   2.874  1.00  0.00           H  
HETATM   83  H31 UNL     1       0.327   0.253  -0.439  1.00  0.00           H  
HETATM   84  H32 UNL     1       1.836   1.312  -0.672  1.00  0.00           H  
HETATM   85  H33 UNL     1       1.993   2.965  -0.939  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.313   5.302  -0.578  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.573   4.715   0.990  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.355   5.026   0.832  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.027   3.234  -1.805  1.00  0.00           H  
HETATM   90  H38 UNL     1       4.708   3.909  -0.303  1.00  0.00           H  
HETATM   91  H39 UNL     1       5.427   1.928   0.452  1.00  0.00           H  
HETATM   92  H40 UNL     1       7.601   2.132  -1.844  1.00  0.00           H  
HETATM   93  H41 UNL     1       6.258   3.147  -2.568  1.00  0.00           H  
HETATM   94  H42 UNL     1       6.582   3.129  -0.794  1.00  0.00           H  
HETATM   95  H43 UNL     1       5.739  -0.682  -1.275  1.00  0.00           H  
HETATM   96  H44 UNL     1       8.214   0.314  -2.545  1.00  0.00           H  
HETATM   97  H45 UNL     1       6.690   0.551  -3.534  1.00  0.00           H  
HETATM   98  H46 UNL     1       7.186  -1.068  -2.955  1.00  0.00           H  
HETATM   99  H47 UNL     1       7.085  -0.306   0.577  1.00  0.00           H  
HETATM  100  H48 UNL     1       7.395   1.397   0.116  1.00  0.00           H  
HETATM  101  H49 UNL     1       8.411   0.135  -0.628  1.00  0.00           H  
HETATM  102  H50 UNL     1       3.841  -0.073  -0.946  1.00  0.00           H  
HETATM  103  H51 UNL     1       4.030   0.396   1.866  1.00  0.00           H  
HETATM  104  H52 UNL     1       0.769  -3.104  -1.472  1.00  0.00           H  
HETATM  105  H53 UNL     1       0.945  -1.352  -1.911  1.00  0.00           H  
HETATM  106  H54 UNL     1      -0.634  -2.017  -1.496  1.00  0.00           H  
HETATM  107  H55 UNL     1       2.794  -2.122  -0.308  1.00  0.00           H  
HETATM  108  H56 UNL     1       2.430  -1.816   1.496  1.00  0.00           H  
HETATM  109  H57 UNL     1       3.148  -5.176   1.477  1.00  0.00           H  
HETATM  110  H58 UNL     1       3.738  -4.354   0.014  1.00  0.00           H  
HETATM  111  H59 UNL     1       2.421  -5.631  -0.092  1.00  0.00           H  
HETATM  112  H60 UNL     1       0.322  -5.711   1.821  1.00  0.00           H  
HETATM  113  H61 UNL     1      -1.458  -6.464   0.030  1.00  0.00           H  
HETATM  114  H62 UNL     1      -0.437  -5.335  -1.045  1.00  0.00           H  
HETATM  115  H63 UNL     1       0.268  -6.682  -0.174  1.00  0.00           H  
HETATM  116  H64 UNL     1      -1.672  -5.474   2.783  1.00  0.00           H  
HETATM  117  H65 UNL     1      -0.416  -3.683   3.120  1.00  0.00           H  
HETATM  118  H66 UNL     1      -2.060  -3.673  -0.519  1.00  0.00           H  
HETATM  119  H67 UNL     1      -3.788  -3.523  -0.260  1.00  0.00           H  
HETATM  120  H68 UNL     1      -3.154  -5.050  -0.866  1.00  0.00           H  
HETATM  121  H69 UNL     1      -4.189  -6.028   0.693  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   50   58
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   59
CONECT    8   60   61   62
CONECT    9   10   22   63
CONECT   10   11
CONECT   11   12   21   64
CONECT   12   13   65   66
CONECT   13   14   15   17
CONECT   14   67   68   69
CONECT   15   16
CONECT   16   70   71   72
CONECT   17   18   19   73
CONECT   18   74
CONECT   19   20   21   75
CONECT   20   76   77   78
CONECT   22   23   24   79
CONECT   23   80   81   82
CONECT   24   25   39   83
CONECT   25   26
CONECT   26   27   37   84
CONECT   27   28
CONECT   28   29   30   85
CONECT   29   86   87   88
CONECT   30   31   89   90
CONECT   31   32   37   91
CONECT   32   33   34
CONECT   33   92   93   94
CONECT   34   35   36   95
CONECT   35   96   97   98
CONECT   36   99  100  101
CONECT   37   38  102
CONECT   38  103
CONECT   39   40   41   45
CONECT   40  104  105  106
CONECT   41   42  107  108
CONECT   42   43   44   44
CONECT   43  109  110  111
CONECT   44   45   46
CONECT   46   47   48  112
CONECT   47  113  114  115
CONECT   48   49   50  116
CONECT   49  117
CONECT   50   51   52
CONECT   51  118  119  120
CONECT   52  121
END

HMDB0253381
     RDKit          3D
Idremcinal
121124  0  0  0  0  0  0  0  0999 V2000
   -6.0414   -3.2178    2.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1630   -3.8577    1.8676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7075   -3.7625    2.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -2.5422    2.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -1.2630    2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -0.4031    2.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895   -0.6612    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0303   -0.2777   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    0.5006    1.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    1.4141    0.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208    2.6625    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    3.1241   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6740    3.9253   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    3.5023   -2.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7368    5.2616   -1.0881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967    6.1455   -2.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    3.4923   -2.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    4.1986   -3.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    3.5865   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3120    4.7323   -1.6627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    3.5956    0.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435    0.0529    1.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0433    0.9945    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5152   -0.2697    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    0.1498    1.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195    1.0679    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    2.3176    0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    3.2364   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    4.6504    0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0797    3.0554   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533    1.7588   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5873    1.4433   -1.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5796    2.5082   -1.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3531    0.2226   -1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376    0.0255   -2.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3759    0.3662   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268    0.6177   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.0265    1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834   -1.7394    0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -2.0704   -1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.2309    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -3.6961    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -4.7882    0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -3.8531    0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0098   -2.6020    1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -5.0696    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -5.8712   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -4.7422    1.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666   -3.5327    2.6184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8593   -4.6520    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -4.2239   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -5.9241    1.3480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7659   -3.6278    3.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0814   -3.5486    2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0424   -2.1189    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4960   -4.9134    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4208   -3.3863    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -4.2636    3.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.3937    0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -1.2581   -0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7908    0.3132   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7291    0.1896    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    0.9799    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202    2.6486    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    2.4250   -0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879    3.9053    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7769    4.1133   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    2.4471   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    3.5688   -3.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6690    5.9991   -2.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9097    6.2851   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9956    7.1915   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    2.4120   -2.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    3.6494   -4.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5997    2.6454   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0678    5.4388   -0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270    5.3268   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6237    4.3867   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241   -0.9049    2.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1545    2.0199    2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6107    0.9938    3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0346    0.6234    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272    0.2532   -0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    1.3116   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    2.9649   -0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    5.3018   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5725    4.7154    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552    5.0256    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    3.2343   -1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7082    3.9088   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274    1.9279    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6015    2.1318   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2577    3.1474   -2.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    3.1287   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9450   -1.3525   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -2.0170   -1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940   -2.1220   -0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295   -1.8158    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -5.1760    1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384   -4.3544    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -5.6307   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215   -5.7107    1.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4577   -6.4637    0.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4368   -5.3353   -1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -6.6816   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -5.4740    2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163   -3.6828    3.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0599   -3.6733   -0.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -3.5233   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -5.0501   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1890   -6.0283    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₆₉NO₁₂

Average Molecular Weight

743.976

Monoisotopic Molecular Weight

743.481976666

IUPAC Name

5-ethyl-3,4-dihydroxy-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-11-({3-hydroxy-6-methyl-4-[methyl(propan-2-yl)amino]oxan-2-yl}oxy)-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

Traditional Name

5-ethyl-3,4-dihydroxy-11-({3-hydroxy-4-[isopropyl(methyl)amino]-6-methyloxan-2-yl}oxy)-9-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-2,4,8,10,12,14-hexamethyl-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-7-one

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O

InChI Identifier

InChI=1S/C39H69NO12/c1-15-27-39(12,45)32(42)22(6)30-20(4)17-38(11,52-30)34(51-36-29(41)26(16-21(5)47-36)40(13)19(2)3)23(7)31(24(8)35(44)49-27)50-28-18-37(10,46-14)33(43)25(9)48-28/h19,21-29,31-34,36,41-43,45H,15-18H2,1-14H3

InChI Key

FPBKIOZMKHHNLL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Dihydrofuran
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organonitrogen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	4.17	ALOGPS
logP	3.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.47	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.84 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.88 m³·mol⁻¹	ChemAxon
Polarizability	82.29 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
DeepCCS	[M+H]+	271.441	30932474
DeepCCS	[M-H]-	269.446	30932474
DeepCCS	[M-2H]-	302.785	30932474
DeepCCS	[M+Na]+	277.182	30932474
AllCCS	[M+H]+	262.3	32859911
AllCCS	[M+H-H2O]+	261.9	32859911
AllCCS	[M+NH4]+	262.6	32859911
AllCCS	[M+Na]+	262.7	32859911
AllCCS	[M-H]-	249.7	32859911
AllCCS	[M+Na-2H]-	255.4	32859911
AllCCS	[M+HCOO]-	261.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Idremcinal	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O	3985.7	Standard polar	33892256
Idremcinal	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O	3898.2	Standard non polar	33892256
Idremcinal	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O	4281.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Idremcinal GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idremcinal 10V, Positive-QTOF	splash10-0006-0000010900-5d085dee2c261bd76cc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idremcinal 20V, Positive-QTOF	splash10-004u-5900040800-deef3ec89642003f9a2b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idremcinal 40V, Positive-QTOF	splash10-052u-5900000000-65c435f555caeb69da66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idremcinal 10V, Negative-QTOF	splash10-0006-0010000900-a5c54d365746b4e074da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idremcinal 20V, Negative-QTOF	splash10-0007-0910000600-2fc6896071a2e261d630	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Idremcinal 40V, Negative-QTOF	splash10-004l-3900000200-57c2d20b2399982e1c54	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

19606045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14487402

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Idremcinal (HMDB0253381)

MOL for HMDB0253381 (Idremcinal)

3D MOL for HMDB0253381 (Idremcinal)

3D SDF for HMDB0253381 (Idremcinal)

3D-SDF for HMDB0253381 (Idremcinal)

PDB for HMDB0253381 (Idremcinal)

3D PDB for HMDB0253381 (Idremcinal)

SMILES for HMDB0253381 (Idremcinal)

INCHI for HMDB0253381 (Idremcinal)

Structure for HMDB0253381 (Idremcinal)

3D Structure for HMDB0253381 (Idremcinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra