Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:52:41 UTC

Update Date

2021-09-26 23:05:38 UTC

HMDB ID

HMDB0252800

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glunicate

Description

Glunicate, also known as glunicic acid, belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group. Based on a literature review a small amount of articles have been published on Glunicate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glunicate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glunicate 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


  Mrv1652309112112522D          

 52 57  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END

HMDB0252800
     RDKit          3D
Glunicate
 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.9103    0.7288    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.6883    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.5726   -0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5052    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.7874    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    2.8377    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    3.8700    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    3.8681   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    4.8967    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    4.8573    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    5.8252    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    6.8469    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    6.8903    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    5.9370   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.7500    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.7977    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.3248    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.3887    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    0.6805   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    1.7891   -1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.2175   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.1690   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -0.6240   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -1.8505   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -2.2321   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.4498   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -0.5797    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.3269    2.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -2.4087    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.7118    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -3.2062    3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -4.2544    3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -5.0073    4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -4.7249    5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.6921    5.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -2.9267    4.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.7252    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -1.0416   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -2.1975   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.9453   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.5439   -2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.7795   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -2.2325   -4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -3.4036   -5.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -4.1379   -4.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.7180   -2.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    0.7623   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.7191   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.7961   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    0.9119   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    0.9501   -1.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914    0.8797   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.5312   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5617    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    1.9239   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    4.0265    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    5.7827    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    7.6486    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    5.9792   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.8125    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.5653   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.2512    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.1406   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.3641   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -2.4973   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.7582    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.0195    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -4.5227    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -5.8315    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -5.3162    6.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.1098    4.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.5377    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.8602   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.6302   -5.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -3.7894   -6.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -4.3495   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.6280   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    0.7612   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    0.9701   -3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.9101    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 37  4  1  0
 46 41  1  0
 52 47  1  0
 14  9  1  0
 26 21  1  0
 36 31  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 42 73  1  0
 43 74  1  0
 44 75  1  0
 46 76  1  0
 48 77  1  0
 49 78  1  0
 50 79  1  0
 52 80  1  0
M  END


  Mrv1652309112112522D          

 52 57  0  0  0  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 12 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 11 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252800

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1C(OC(=O)C2=CN=CC=C2)OC(COC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)

> <INCHI_KEY>
ZLNMZWDQJJAEAM-UHFFFAOYSA-N

> <FORMULA>
C36H28N6O10

> <MOLECULAR_WEIGHT>
704.652

> <EXACT_MASS>
704.186691126

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.56627476851804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(pyridine-3-amido)-4,5-bis(pyridine-3-carbonyloxy)-6-[(pyridine-3-carbonyloxy)methyl]oxan-2-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.5264372863333335

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.839975097333177

> <JCHEM_PKA_STRONGEST_BASIC>
4.0425877671877695

> <JCHEM_POLAR_SURFACE_AREA>
207.98000000000002

> <JCHEM_REFRACTIVITY>
176.19869999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(pyridine-3-amido)-4,5-bis(pyridine-3-carbonyloxy)-6-[(pyridine-3-carbonyloxy)methyl]oxan-2-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252800
     RDKit          3D
Glunicate
 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.9103    0.7288    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.6883    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.5726   -0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5052    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.7874    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    2.8377    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    3.8700    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    3.8681   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    4.8967    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    4.8573    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    5.8252    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    6.8469    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    6.8903    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    5.9370   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.7500    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.7977    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.3248    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.3887    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    0.6805   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    1.7891   -1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.2175   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.1690   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -0.6240   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -1.8505   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -2.2321   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.4498   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -0.5797    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.3269    2.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -2.4087    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.7118    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -3.2062    3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -4.2544    3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -5.0073    4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -4.7249    5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.6921    5.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -2.9267    4.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.7252    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -1.0416   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -2.1975   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.9453   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.5439   -2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.7795   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -2.2325   -4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -3.4036   -5.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -4.1379   -4.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.7180   -2.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    0.7623   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.7191   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.7961   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    0.9119   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    0.9501   -1.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914    0.8797   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.5312   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5617    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    1.9239   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    4.0265    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    5.7827    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    7.6486    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    5.9792   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.8125    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.5653   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.2512    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.1406   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.3641   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -2.4973   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.7582    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.0195    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -4.5227    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -5.8315    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -5.3162    6.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.1098    4.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.5377    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.8602   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.6302   -5.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -3.7894   -6.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -4.3495   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.6280   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    0.7612   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    0.9701   -3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.9101    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 37  4  1  0
 46 41  1  0
 52 47  1  0
 14  9  1  0
 26 21  1  0
 36 31  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 42 73  1  0
 43 74  1  0
 44 75  1  0
 46 76  1  0
 48 77  1  0
 49 78  1  0
 50 79  1  0
 52 80  1  0
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      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -8.002   9.240   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -8.002   4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0     -13.337   4.620   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0     -13.337   6.160   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.002   1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0     -10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   13   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   12   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   11   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

COMPND    HMDB0252800
HETATM    1  O1  UNL     1      -3.910   0.729   1.329  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.603   0.688   0.122  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.237   0.573  -0.225  1.00  0.00           N  
HETATM    4  C2  UNL     1      -1.242   0.505   0.814  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.427   1.787   0.698  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.343   2.838   1.053  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.641   3.870   0.181  1.00  0.00           C  
HETATM    8  O3  UNL     1      -1.091   3.868  -0.932  1.00  0.00           O  
HETATM    9  C5  UNL     1      -2.582   4.897   0.619  1.00  0.00           C  
HETATM   10  C6  UNL     1      -3.169   4.857   1.860  1.00  0.00           C  
HETATM   11  C7  UNL     1      -4.062   5.825   2.287  1.00  0.00           C  
HETATM   12  C8  UNL     1      -4.346   6.847   1.406  1.00  0.00           C  
HETATM   13  N2  UNL     1      -3.774   6.890   0.189  1.00  0.00           N  
HETATM   14  C9  UNL     1      -2.894   5.937  -0.233  1.00  0.00           C  
HETATM   15  O4  UNL     1       0.503   1.750   1.720  1.00  0.00           O  
HETATM   16  C10 UNL     1       1.470   0.798   1.519  1.00  0.00           C  
HETATM   17  C11 UNL     1       2.439   1.325   0.472  1.00  0.00           C  
HETATM   18  O5  UNL     1       3.471   0.389   0.213  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.459   0.681  -0.715  1.00  0.00           C  
HETATM   20  O6  UNL     1       4.391   1.789  -1.297  1.00  0.00           O  
HETATM   21  C13 UNL     1       5.549  -0.218  -1.040  1.00  0.00           C  
HETATM   22  C14 UNL     1       6.476   0.169  -1.979  1.00  0.00           C  
HETATM   23  C15 UNL     1       7.544  -0.624  -2.347  1.00  0.00           C  
HETATM   24  C16 UNL     1       7.646  -1.851  -1.721  1.00  0.00           C  
HETATM   25  N3  UNL     1       6.746  -2.232  -0.806  1.00  0.00           N  
HETATM   26  C17 UNL     1       5.715  -1.450  -0.460  1.00  0.00           C  
HETATM   27  C18 UNL     1       1.000  -0.580   1.235  1.00  0.00           C  
HETATM   28  O7  UNL     1       1.085  -1.327   2.451  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.988  -2.409   2.511  1.00  0.00           C  
HETATM   30  O8  UNL     1       2.702  -2.712   1.520  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.119  -3.206   3.720  1.00  0.00           C  
HETATM   32  C21 UNL     1       3.001  -4.254   3.754  1.00  0.00           C  
HETATM   33  C22 UNL     1       3.133  -5.007   4.881  1.00  0.00           C  
HETATM   34  C23 UNL     1       2.385  -4.725   5.997  1.00  0.00           C  
HETATM   35  N4  UNL     1       1.531  -3.692   5.929  1.00  0.00           N  
HETATM   36  C24 UNL     1       1.373  -2.927   4.837  1.00  0.00           C  
HETATM   37  C25 UNL     1      -0.372  -0.725   0.698  1.00  0.00           C  
HETATM   38  O9  UNL     1      -0.342  -1.042  -0.705  1.00  0.00           O  
HETATM   39  C26 UNL     1      -0.927  -2.198  -1.199  1.00  0.00           C  
HETATM   40  O10 UNL     1      -1.480  -2.945  -0.355  1.00  0.00           O  
HETATM   41  C27 UNL     1      -0.912  -2.544  -2.614  1.00  0.00           C  
HETATM   42  C28 UNL     1      -0.330  -1.780  -3.576  1.00  0.00           C  
HETATM   43  C29 UNL     1      -0.390  -2.232  -4.892  1.00  0.00           C  
HETATM   44  C30 UNL     1      -1.004  -3.404  -5.252  1.00  0.00           C  
HETATM   45  N5  UNL     1      -1.570  -4.138  -4.274  1.00  0.00           N  
HETATM   46  C31 UNL     1      -1.524  -3.718  -2.993  1.00  0.00           C  
HETATM   47  C32 UNL     1      -4.666   0.762  -0.871  1.00  0.00           C  
HETATM   48  C33 UNL     1      -4.391   0.719  -2.221  1.00  0.00           C  
HETATM   49  C34 UNL     1      -5.467   0.796  -3.103  1.00  0.00           C  
HETATM   50  C35 UNL     1      -6.771   0.912  -2.680  1.00  0.00           C  
HETATM   51  N6  UNL     1      -6.991   0.950  -1.355  1.00  0.00           N  
HETATM   52  C36 UNL     1      -5.991   0.880  -0.456  1.00  0.00           C  
HETATM   53  H1  UNL     1      -1.892   0.531  -1.229  1.00  0.00           H  
HETATM   54  H2  UNL     1      -1.755   0.562   1.794  1.00  0.00           H  
HETATM   55  H3  UNL     1      -0.030   1.924  -0.306  1.00  0.00           H  
HETATM   56  H4  UNL     1      -2.901   4.026   2.502  1.00  0.00           H  
HETATM   57  H5  UNL     1      -4.517   5.783   3.267  1.00  0.00           H  
HETATM   58  H6  UNL     1      -5.046   7.649   1.678  1.00  0.00           H  
HETATM   59  H7  UNL     1      -2.440   5.979  -1.209  1.00  0.00           H  
HETATM   60  H8  UNL     1       2.088   0.813   2.472  1.00  0.00           H  
HETATM   61  H9  UNL     1       1.951   1.565  -0.493  1.00  0.00           H  
HETATM   62  H10 UNL     1       2.942   2.251   0.816  1.00  0.00           H  
HETATM   63  H11 UNL     1       6.406   1.141  -2.483  1.00  0.00           H  
HETATM   64  H12 UNL     1       8.284  -0.364  -3.069  1.00  0.00           H  
HETATM   65  H13 UNL     1       8.468  -2.497  -1.984  1.00  0.00           H  
HETATM   66  H14 UNL     1       4.987  -1.758   0.279  1.00  0.00           H  
HETATM   67  H15 UNL     1       1.724  -1.020   0.486  1.00  0.00           H  
HETATM   68  H16 UNL     1       3.621  -4.523   2.894  1.00  0.00           H  
HETATM   69  H17 UNL     1       3.830  -5.832   4.899  1.00  0.00           H  
HETATM   70  H18 UNL     1       2.477  -5.316   6.906  1.00  0.00           H  
HETATM   71  H19 UNL     1       0.659  -2.110   4.869  1.00  0.00           H  
HETATM   72  H20 UNL     1      -0.914  -1.538   1.226  1.00  0.00           H  
HETATM   73  H21 UNL     1       0.154  -0.860  -3.309  1.00  0.00           H  
HETATM   74  H22 UNL     1       0.072  -1.630  -5.679  1.00  0.00           H  
HETATM   75  H23 UNL     1      -1.073  -3.789  -6.251  1.00  0.00           H  
HETATM   76  H24 UNL     1      -2.000  -4.350  -2.228  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.374   0.628  -2.590  1.00  0.00           H  
HETATM   78  H26 UNL     1      -5.242   0.761  -4.175  1.00  0.00           H  
HETATM   79  H27 UNL     1      -7.591   0.970  -3.403  1.00  0.00           H  
HETATM   80  H28 UNL     1      -6.166   0.910   0.604  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   47
CONECT    3    4   53
CONECT    4    5   37   54
CONECT    5    6   15   55
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   14
CONECT   10   11   56
CONECT   11   12   12   57
CONECT   12   13   58
CONECT   13   14   14
CONECT   14   59
CONECT   15   16
CONECT   16   17   27   60
CONECT   17   18   61   62
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22   22   26
CONECT   22   23   63
CONECT   23   24   24   64
CONECT   24   25   65
CONECT   25   26   26
CONECT   26   66
CONECT   27   28   37   67
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   32   36
CONECT   32   33   68
CONECT   33   34   34   69
CONECT   34   35   70
CONECT   35   36   36
CONECT   36   71
CONECT   37   38   72
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42   42   46
CONECT   42   43   73
CONECT   43   44   44   74
CONECT   44   45   75
CONECT   45   46   46
CONECT   46   76
CONECT   47   48   48   52
CONECT   48   49   77
CONECT   49   50   50   78
CONECT   50   51   79
CONECT   51   52   52
CONECT   52   80
END

HMDB0252800
     RDKit          3D
Glunicate
 80 85  0  0  0  0  0  0  0  0999 V2000
   -3.9103    0.7288    1.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.6883    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2368    0.5726   -0.2246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2418    0.5052    0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4266    1.7874    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431    2.8377    1.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    3.8700    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914    3.8681   -0.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    4.8967    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    4.8573    1.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0621    5.8252    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    6.8469    1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    6.8903    0.1893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    5.9370   -0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    1.7500    1.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    0.7977    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391    1.3248    0.4723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714    0.3887    0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4593    0.6805   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908    1.7891   -1.2971 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5486   -0.2175   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762    0.1690   -1.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437   -0.6240   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -1.8505   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7456   -2.2321   -0.8063 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148   -1.4498   -0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0002   -0.5797    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.3269    2.4513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9876   -2.4087    2.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017   -2.7118    1.5204 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1194   -3.2062    3.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -4.2544    3.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332   -5.0073    4.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3845   -4.7249    5.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314   -3.6921    5.9294 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -2.9267    4.8369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.7252    0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -1.0416   -0.7048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -2.1975   -1.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.9453   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.5439   -2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.7795   -3.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -2.2325   -4.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037   -3.4036   -5.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703   -4.1379   -4.2742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5242   -3.7180   -2.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    0.7623   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3914    0.7191   -2.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    0.7961   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    0.9119   -2.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9907    0.9501   -1.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9914    0.8797   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916    0.5312   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5617    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    1.9239   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009    4.0265    2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    5.7827    3.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    7.6486    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401    5.9792   -1.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    0.8125    2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512    1.5653   -0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    2.2512    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4057    1.1406   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2845   -0.3641   -3.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4683   -2.4973   -1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9875   -1.7582    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7243   -1.0195    0.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212   -4.5227    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -5.8315    4.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -5.3162    6.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.1098    4.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.5377    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -0.8602   -3.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0723   -1.6302   -5.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -3.7894   -6.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0001   -4.3495   -2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3736    0.6280   -2.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423    0.7612   -4.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5915    0.9701   -3.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.9101    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 16 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 27 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
  2 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 37  4  1  0
 46 41  1  0
 52 47  1  0
 14  9  1  0
 26 21  1  0
 36 31  1  0
  3 53  1  0
  4 54  1  0
  5 55  1  0
 10 56  1  0
 11 57  1  0
 12 58  1  0
 14 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 22 63  1  0
 23 64  1  0
 24 65  1  0
 26 66  1  0
 27 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 42 73  1  0
 43 74  1  0
 44 75  1  0
 46 76  1  0
 48 77  1  0
 49 78  1  0
 50 79  1  0
 52 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glunicic acid	Generator

Chemical Formula

C₃₆H₂₈N₆O₁₀

Average Molecular Weight

704.652

Monoisotopic Molecular Weight

704.186691126

IUPAC Name

3-(pyridine-3-amido)-4,5-bis(pyridine-3-carbonyloxy)-6-[(pyridine-3-carbonyloxy)methyl]oxan-2-yl pyridine-3-carboxylate

Traditional Name

3-(pyridine-3-amido)-4,5-bis(pyridine-3-carbonyloxy)-6-[(pyridine-3-carbonyloxy)methyl]oxan-2-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

O=C(NC1C(OC(=O)C2=CN=CC=C2)OC(COC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1

InChI Identifier

InChI=1S/C36H28N6O10/c43-31(22-6-1-11-37-16-22)42-28-30(51-34(46)25-9-4-14-40-19-25)29(50-33(45)24-8-3-13-39-18-24)27(21-48-32(44)23-7-2-12-38-17-23)49-36(28)52-35(47)26-10-5-15-41-20-26/h1-20,27-30,36H,21H2,(H,42,43)

InChI Key

ZLNMZWDQJJAEAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha-hexosamines. These are carbohydrate derivatives containing a hexose moiety in which the oxygen atom is replaced by an n-acyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

N-acyl-alpha-hexosamines

Alternative Parents

Substituents

N-acyl-alpha-hexosamine
Tetracarboxylic acid or derivatives
Hexose monosaccharide
Nicotinamide
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Oxane
Monosaccharide
Heteroaromatic compound
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid
Oxacycle
Carboximidic acid derivative
Acetal
Carboxylic acid derivative
Hydrocarbon derivative
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.68	ALOGPS
logP	2.53	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	4.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	207.98 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.2 m³·mol⁻¹	ChemAxon
Polarizability	67.57 Å³	ChemAxon
Number of Rings	6	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]+	254.0	30932474
DeepCCS	[M-H]-	252.09	30932474
DeepCCS	[M-2H]-	285.329	30932474
DeepCCS	[M+Na]+	259.741	30932474
AllCCS	[M+H]+	252.5	32859911
AllCCS	[M+H-H2O]+	251.9	32859911
AllCCS	[M+NH4]+	253.1	32859911
AllCCS	[M+Na]+	253.2	32859911
AllCCS	[M-H]-	233.1	32859911
AllCCS	[M+Na-2H]-	235.4	32859911
AllCCS	[M+HCOO]-	238.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glunicate	O=C(NC1C(OC(=O)C2=CN=CC=C2)OC(COC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1	7269.5	Standard polar	33892256
Glunicate	O=C(NC1C(OC(=O)C2=CN=CC=C2)OC(COC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1	5456.1	Standard non polar	33892256
Glunicate	O=C(NC1C(OC(=O)C2=CN=CC=C2)OC(COC(=O)C2=CN=CC=C2)C(OC(=O)C2=CN=CC=C2)C1OC(=O)C1=CN=CC=C1)C1=CN=CC=C1	6100.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Glunicate,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1)C1C(OC(=O)C2=CC=CN=C2)OC(COC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CN=C1	5220.8	Semi standard non polar	33892256
Glunicate,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1)C1C(OC(=O)C2=CC=CN=C2)OC(COC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CN=C1	4129.3	Standard non polar	33892256
Glunicate,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CN=C1)C1C(OC(=O)C2=CC=CN=C2)OC(COC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CN=C1	8013.3	Standard polar	33892256
Glunicate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)C1C(OC(=O)C2=CC=CN=C2)OC(COC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CN=C1	5351.9	Semi standard non polar	33892256
Glunicate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)C1C(OC(=O)C2=CC=CN=C2)OC(COC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CN=C1	4212.8	Standard non polar	33892256
Glunicate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CN=C1)C1C(OC(=O)C2=CC=CN=C2)OC(COC(=O)C2=CC=CN=C2)C(OC(=O)C2=CC=CN=C2)C1OC(=O)C1=CC=CN=C1	7907.2	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 - Glunicate 10V, Positive-QTOF	splash10-0a59-0200093800-dd4b858cefbd378000e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glunicate 20V, Positive-QTOF	splash10-0a59-2500598200-5379968ba35c1c5f4550	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glunicate 40V, Positive-QTOF	splash10-057i-3400339000-cf1bc445f93c59e30fea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glunicate 10V, Negative-QTOF	splash10-0f89-0000190600-fbdf9b41b2f94dcf630d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glunicate 20V, Negative-QTOF	splash10-0ufr-6410484900-0ed69169e611ff12cd7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glunicate 40V, Negative-QTOF	splash10-004i-9300110200-1bb945e254b909703081	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

11644517

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13002948

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 Glunicate (HMDB0252800)

MOL for HMDB0252800 (Glunicate)

3D MOL for HMDB0252800 (Glunicate)

3D SDF for HMDB0252800 (Glunicate)

3D-SDF for HMDB0252800 (Glunicate)

PDB for HMDB0252800 (Glunicate)

3D PDB for HMDB0252800 (Glunicate)

SMILES for HMDB0252800 (Glunicate)

INCHI for HMDB0252800 (Glunicate)

Structure for HMDB0252800 (Glunicate)

3D Structure for HMDB0252800 (Glunicate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra