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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:34:46 UTC

Update Date

2021-09-26 23:04:13 UTC

HMDB ID

HMDB0251932

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Erythrogran

Description

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. 6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythrogran is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythrogran 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

  Mrv1533004161509162D          

 51 53  0  0  0  0            999 V2000
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085    2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    3.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    3.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    4.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.0000    1.6500    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 C   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
   -2.8579    0.0000    0.0000 O   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
   -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
   -0.7145   -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
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   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
   -0.7145   -2.8875    0.0000 C   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
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2902    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    0.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    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    0.8250    0.0000 C   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
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597    4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850    4.4409    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  3 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

HMDB0251932
     RDKit          3D
Erythrogran
118120  0  0  0  0  0  0  0  0999 V2000
   -5.2544    3.1378    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    4.0483    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    3.8139   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    2.5924   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.2859   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.4539   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.5332   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.3316   -3.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.3192   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.6511   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -2.1345   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -2.8483   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -3.4038    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837   -2.5527    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -4.7029    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -5.4225    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -3.1412    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -3.7510    3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -3.4929    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -4.9577    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -3.1113    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.1425   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.2810   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -0.2784   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.0475   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.2658    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -3.3002   -0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -3.4998   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -4.1684   -2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.2285   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.8161    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -2.0317    0.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -1.2396   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -3.4141    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -2.3782    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.7904    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.0301    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    2.1027   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    0.8070    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    1.4514    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    2.4710    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    2.4289    2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.8695    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.1161    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    4.9508    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    6.1936    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    4.6265   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    5.2710   -1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    4.9779   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    5.3956   -2.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    6.0268   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    2.3028    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    3.7059    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369    2.7995   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    5.0850    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    3.7648    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    4.0431   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -0.1480   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.6727   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    2.0577   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.9508   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.0295   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.3727    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -3.7677   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -2.3189   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611   -2.1874    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -1.6362    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427   -3.0781    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -6.4557    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -5.0530    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -5.7279    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -2.0260    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -3.4241    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.9137    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -5.2023    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -5.5547    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -5.1752    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.7727   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -2.2501   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -1.1569   -3.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.2889   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.8346    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.5756    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -4.2729   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -4.4742   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -3.4901   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -5.0907   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -1.4484   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.4120   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.6908    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2931    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.9644   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -1.8164   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -3.8527   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -3.4391    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -3.9768    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -3.4788    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.8249    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.7492   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.6792   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    2.7600   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.2816    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    1.7763    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.4909    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.1801    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    3.4471    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004161509162D          

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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251932

> <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)(O)CC(C)C(=O)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

> <INCHI_KEY>
ULGZDMOVFRHVEP-UHFFFAOYSA-N

> <FORMULA>
C37H67NO13

> <MOLECULAR_WEIGHT>
733.937

> <EXACT_MASS>
733.461241221

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.07272677977241

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.596388847333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.90862050588721

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.438841177083088

> <JCHEM_PKA_STRONGEST_BASIC>
8.380974796874835

> <JCHEM_POLAR_SURFACE_AREA>
193.91

> <JCHEM_REFRACTIVITY>
186.03710000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251932
     RDKit          3D
Erythrogran
118120  0  0  0  0  0  0  0  0999 V2000
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   -2.9229   -3.7677   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -2.3189   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611   -2.1874    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -1.6362    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427   -3.0781    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -6.4557    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -5.0530    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -5.7279    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -2.0260    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -3.4241    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.9137    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -5.2023    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -5.5547    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -5.1752    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.7727   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -2.2501   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -1.1569   -3.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.2889   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.8346    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.5756    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -4.2729   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -4.4742   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -3.4901   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -5.0907   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -1.4484   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.4120   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.6908    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2931    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.9644   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -1.8164   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -3.8527   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -3.4391    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -3.9768    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -3.4788    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.8249    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.7492   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.6792   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    2.7600   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.2816    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    1.7763    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.4909    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.1801    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    3.4471    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.6524    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    2.2335    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    5.2024    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    6.0167   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    6.3536    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    7.0747    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    3.5346   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    6.2527   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    6.4094   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    4.6360   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    5.3916   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    6.8806   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.136   4.781   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.990   7.340   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.990   7.340   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.463   8.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.142   0.863   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.195   0.863   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.391   8.290   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.945   8.290   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11                                                       
CONECT   22    9   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   26   33                                                  
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   24   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    3   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

COMPND    HMDB0251932
HETATM    1  C1  UNL     1      -5.254   3.138   0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.045   4.048   0.266  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.269   3.814  -1.034  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.811   2.592  -1.285  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.826   1.286  -1.241  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.567   0.454  -0.636  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.790   0.533  -2.038  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.133   1.332  -3.092  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.901  -0.319  -1.159  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.318  -1.651  -1.204  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.923  -2.134  -0.079  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.223  -2.848  -0.348  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.819  -3.404   0.946  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.084  -2.553   1.166  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.156  -4.703   0.811  1.00  0.00           O  
HETATM   16  C12 UNL     1      -4.702  -5.423   1.798  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.876  -3.141   2.060  1.00  0.00           C  
HETATM   18  O5  UNL     1      -3.320  -3.751   3.223  1.00  0.00           O  
HETATM   19  C14 UNL     1      -1.449  -3.493   1.736  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.164  -4.958   1.992  1.00  0.00           C  
HETATM   21  O6  UNL     1      -1.083  -3.111   0.446  1.00  0.00           O  
HETATM   22  C16 UNL     1       0.562  -0.143  -1.324  1.00  0.00           C  
HETATM   23  C17 UNL     1       1.016  -1.281  -2.260  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.446  -0.278  -0.098  1.00  0.00           C  
HETATM   25  O7  UNL     1       2.552  -1.047  -0.355  1.00  0.00           O  
HETATM   26  C19 UNL     1       2.715  -2.266   0.206  1.00  0.00           C  
HETATM   27  O8  UNL     1       2.789  -3.300  -0.731  1.00  0.00           O  
HETATM   28  C20 UNL     1       4.047  -3.500  -1.218  1.00  0.00           C  
HETATM   29  C21 UNL     1       4.007  -4.168  -2.601  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.854  -2.229  -1.281  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.127  -1.816   0.161  1.00  0.00           C  
HETATM   32  N1  UNL     1       6.442  -2.032   0.614  1.00  0.00           N  
HETATM   33  C24 UNL     1       7.438  -1.240  -0.096  1.00  0.00           C  
HETATM   34  C25 UNL     1       6.853  -3.414   0.670  1.00  0.00           C  
HETATM   35  C26 UNL     1       4.011  -2.378   0.962  1.00  0.00           C  
HETATM   36  O9  UNL     1       3.986  -1.790   2.219  1.00  0.00           O  
HETATM   37  C27 UNL     1       1.798   1.030   0.562  1.00  0.00           C  
HETATM   38  C28 UNL     1       2.182   2.103  -0.427  1.00  0.00           C  
HETATM   39  O10 UNL     1       2.993   0.807   1.265  1.00  0.00           O  
HETATM   40  C29 UNL     1       0.841   1.451   1.622  1.00  0.00           C  
HETATM   41  C30 UNL     1      -0.175   2.471   1.311  1.00  0.00           C  
HETATM   42  C31 UNL     1      -1.155   2.429   2.501  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.313   3.869   1.241  1.00  0.00           C  
HETATM   44  O11 UNL     1       1.386   4.116   1.757  1.00  0.00           O  
HETATM   45  C33 UNL     1      -0.456   4.951   0.574  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.418   6.194   0.573  1.00  0.00           C  
HETATM   47  C35 UNL     1      -0.899   4.626  -0.806  1.00  0.00           C  
HETATM   48  O12 UNL     1      -0.065   5.271  -1.717  1.00  0.00           O  
HETATM   49  C36 UNL     1      -2.311   4.978  -1.161  1.00  0.00           C  
HETATM   50  C37 UNL     1      -2.332   5.396  -2.638  1.00  0.00           C  
HETATM   51  O13 UNL     1      -2.778   6.027  -0.387  1.00  0.00           O  
HETATM   52  H1  UNL     1      -5.169   2.303   0.923  1.00  0.00           H  
HETATM   53  H2  UNL     1      -6.178   3.706   0.535  1.00  0.00           H  
HETATM   54  H3  UNL     1      -5.437   2.799  -0.822  1.00  0.00           H  
HETATM   55  H4  UNL     1      -4.416   5.085   0.251  1.00  0.00           H  
HETATM   56  H5  UNL     1      -3.473   3.765   1.142  1.00  0.00           H  
HETATM   57  H6  UNL     1      -4.076   4.043  -1.806  1.00  0.00           H  
HETATM   58  H7  UNL     1      -2.467  -0.148  -2.670  1.00  0.00           H  
HETATM   59  H8  UNL     1      -0.821   0.673  -3.942  1.00  0.00           H  
HETATM   60  H9  UNL     1      -0.383   2.058  -2.819  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.964   1.951  -3.563  1.00  0.00           H  
HETATM   62  H11 UNL     1      -1.159  -0.030  -0.125  1.00  0.00           H  
HETATM   63  H12 UNL     1      -1.988  -1.373   0.739  1.00  0.00           H  
HETATM   64  H13 UNL     1      -2.923  -3.768  -0.939  1.00  0.00           H  
HETATM   65  H14 UNL     1      -3.936  -2.319  -0.965  1.00  0.00           H  
HETATM   66  H15 UNL     1      -5.461  -2.187   0.191  1.00  0.00           H  
HETATM   67  H16 UNL     1      -4.809  -1.636   1.742  1.00  0.00           H  
HETATM   68  H17 UNL     1      -5.843  -3.078   1.761  1.00  0.00           H  
HETATM   69  H18 UNL     1      -4.941  -6.456   1.352  1.00  0.00           H  
HETATM   70  H19 UNL     1      -5.594  -5.053   2.292  1.00  0.00           H  
HETATM   71  H20 UNL     1      -3.905  -5.728   2.546  1.00  0.00           H  
HETATM   72  H21 UNL     1      -2.941  -2.026   2.316  1.00  0.00           H  
HETATM   73  H22 UNL     1      -4.200  -3.424   3.514  1.00  0.00           H  
HETATM   74  H23 UNL     1      -0.801  -2.914   2.426  1.00  0.00           H  
HETATM   75  H24 UNL     1      -0.101  -5.202   1.829  1.00  0.00           H  
HETATM   76  H25 UNL     1      -1.844  -5.555   1.357  1.00  0.00           H  
HETATM   77  H26 UNL     1      -1.408  -5.175   3.054  1.00  0.00           H  
HETATM   78  H27 UNL     1       0.782   0.773  -1.893  1.00  0.00           H  
HETATM   79  H28 UNL     1       0.564  -2.250  -1.941  1.00  0.00           H  
HETATM   80  H29 UNL     1       0.537  -1.157  -3.274  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.079  -1.289  -2.450  1.00  0.00           H  
HETATM   82  H31 UNL     1       0.829  -0.835   0.627  1.00  0.00           H  
HETATM   83  H32 UNL     1       1.860  -2.576   0.883  1.00  0.00           H  
HETATM   84  H33 UNL     1       4.575  -4.273  -0.586  1.00  0.00           H  
HETATM   85  H34 UNL     1       5.038  -4.474  -2.868  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.524  -3.490  -3.305  1.00  0.00           H  
HETATM   87  H36 UNL     1       3.393  -5.091  -2.559  1.00  0.00           H  
HETATM   88  H37 UNL     1       4.311  -1.448  -1.808  1.00  0.00           H  
HETATM   89  H38 UNL     1       5.836  -2.412  -1.804  1.00  0.00           H  
HETATM   90  H39 UNL     1       4.972  -0.691   0.163  1.00  0.00           H  
HETATM   91  H40 UNL     1       7.664  -0.293   0.443  1.00  0.00           H  
HETATM   92  H41 UNL     1       7.074  -0.964  -1.082  1.00  0.00           H  
HETATM   93  H42 UNL     1       8.366  -1.816  -0.179  1.00  0.00           H  
HETATM   94  H43 UNL     1       7.057  -3.853  -0.303  1.00  0.00           H  
HETATM   95  H44 UNL     1       7.809  -3.439   1.272  1.00  0.00           H  
HETATM   96  H45 UNL     1       6.123  -3.977   1.281  1.00  0.00           H  
HETATM   97  H46 UNL     1       4.161  -3.479   1.186  1.00  0.00           H  
HETATM   98  H47 UNL     1       4.914  -1.825   2.580  1.00  0.00           H  
HETATM   99  H48 UNL     1       1.331   2.749  -0.682  1.00  0.00           H  
HETATM  100  H49 UNL     1       2.533   1.679  -1.395  1.00  0.00           H  
HETATM  101  H50 UNL     1       2.985   2.760  -0.069  1.00  0.00           H  
HETATM  102  H51 UNL     1       3.036   1.282   2.126  1.00  0.00           H  
HETATM  103  H52 UNL     1       1.327   1.776   2.592  1.00  0.00           H  
HETATM  104  H53 UNL     1       0.320   0.491   1.946  1.00  0.00           H  
HETATM  105  H54 UNL     1      -0.708   2.180   0.408  1.00  0.00           H  
HETATM  106  H55 UNL     1      -1.586   3.447   2.569  1.00  0.00           H  
HETATM  107  H56 UNL     1      -1.934   1.652   2.338  1.00  0.00           H  
HETATM  108  H57 UNL     1      -0.574   2.233   3.421  1.00  0.00           H  
HETATM  109  H58 UNL     1      -1.305   5.202   1.279  1.00  0.00           H  
HETATM  110  H59 UNL     1       1.233   6.017  -0.180  1.00  0.00           H  
HETATM  111  H60 UNL     1       0.881   6.354   1.566  1.00  0.00           H  
HETATM  112  H61 UNL     1      -0.148   7.075   0.209  1.00  0.00           H  
HETATM  113  H62 UNL     1      -0.807   3.535  -1.054  1.00  0.00           H  
HETATM  114  H63 UNL     1      -0.160   6.253  -1.685  1.00  0.00           H  
HETATM  115  H64 UNL     1      -1.954   6.409  -2.767  1.00  0.00           H  
HETATM  116  H65 UNL     1      -1.811   4.636  -3.253  1.00  0.00           H  
HETATM  117  H66 UNL     1      -3.383   5.392  -3.014  1.00  0.00           H  
HETATM  118  H67 UNL     1      -2.404   6.881  -0.745  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   49   57
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   58
CONECT    8   59   60   61
CONECT    9   10   22   62
CONECT   10   11
CONECT   11   12   21   63
CONECT   12   13   64   65
CONECT   13   14   15   17
CONECT   14   66   67   68
CONECT   15   16
CONECT   16   69   70   71
CONECT   17   18   19   72
CONECT   18   73
CONECT   19   20   21   74
CONECT   20   75   76   77
CONECT   22   23   24   78
CONECT   23   79   80   81
CONECT   24   25   37   82
CONECT   25   26
CONECT   26   27   35   83
CONECT   27   28
CONECT   28   29   30   84
CONECT   29   85   86   87
CONECT   30   31   88   89
CONECT   31   32   35   90
CONECT   32   33   34
CONECT   33   91   92   93
CONECT   34   94   95   96
CONECT   35   36   97
CONECT   36   98
CONECT   37   38   39   40
CONECT   38   99  100  101
CONECT   39  102
CONECT   40   41  103  104
CONECT   41   42   43  105
CONECT   42  106  107  108
CONECT   43   44   44   45
CONECT   45   46   47  109
CONECT   46  110  111  112
CONECT   47   48   49  113
CONECT   48  114
CONECT   49   50   51
CONECT   50  115  116  117
CONECT   51  118
END

HMDB0251932
     RDKit          3D
Erythrogran
118120  0  0  0  0  0  0  0  0999 V2000
   -5.2544    3.1378    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    4.0483    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687    3.8139   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    2.5924   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    1.2859   -1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.4539   -0.6365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7896    0.5332   -2.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    1.3316   -3.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.3192   -1.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.6511   -1.2038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233   -2.1345   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228   -2.8483   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -3.4038    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0837   -2.5527    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -4.7029    0.8115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7020   -5.4225    1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -3.1412    2.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -3.7510    3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -3.4929    1.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636   -4.9577    1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -3.1113    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5624   -0.1425   -1.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -1.2810   -2.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -0.2784   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -1.0475   -0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -2.2658    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -3.3002   -0.7308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466   -3.4998   -1.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -4.1684   -2.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.2285   -1.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1269   -1.8161    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -2.0317    0.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4383   -1.2396   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529   -3.4141    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -2.3782    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860   -1.7904    2.2189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.0301    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825    2.1027   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9931    0.8070    1.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8408    1.4514    1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    2.4710    1.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1553    2.4289    2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    3.8695    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856    4.1161    1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    4.9508    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184    6.1936    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    4.6265   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652    5.2710   -1.7174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3106    4.9779   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3321    5.3956   -2.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7776    6.0268   -0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692    2.3028    0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1782    3.7059    0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4369    2.7995   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4165    5.0850    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    3.7648    1.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    4.0431   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4670   -0.1480   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.6727   -3.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    2.0577   -2.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637    1.9508   -3.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1587   -0.0295   -0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877   -1.3727    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -3.7677   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9362   -2.3189   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4611   -2.1874    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8093   -1.6362    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8427   -3.0781    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406   -6.4557    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5941   -5.0530    2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049   -5.7279    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -2.0260    2.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001   -3.4241    3.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -2.9137    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -5.2023    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -5.5547    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -5.1752    3.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    0.7727   -1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5643   -2.2501   -1.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -1.1569   -3.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.2889   -2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.8346    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -2.5756    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -4.2729   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379   -4.4742   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240   -3.4901   -3.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -5.0907   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3115   -1.4484   -1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8363   -2.4120   -1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.6908    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2931    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737   -0.9644   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663   -1.8164   -0.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0573   -3.8527   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094   -3.4391    1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -3.9768    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -3.4788    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9140   -1.8249    2.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.7492   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    1.6792   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9853    2.7600   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    1.2816    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3270    1.7763    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202    0.4909    1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7077    2.1801    0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    3.4471    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    1.6524    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    2.2335    3.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    5.2024    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333    6.0167   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806    6.3536    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484    7.0747    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    3.5346   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1599    6.2527   -1.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9536    6.4094   -2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    4.6360   -3.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3829    5.3916   -3.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040    6.8806   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Erythromycin stearate	MeSH
Gallimycin	MeSH

Chemical Formula

C₃₇H₆₇NO₁₃

Average Molecular Weight

733.937

Monoisotopic Molecular Weight

733.461241221

IUPAC Name

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-7,12,13-trihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecane-2,10-dione

Traditional Name

erythromycin

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)(O)CC(C)C(=O)C(C)C(O)C1(C)O

InChI Identifier

InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3

InChI Key

ULGZDMOVFRHVEP-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
Macrolide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.37	ALOGPS
logP	2.6	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.44	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.04 m³·mol⁻¹	ChemAxon
Polarizability	79.07 Å³	ChemAxon
Number of Rings	3	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]+	264.652	30932474
DeepCCS	[M-H]-	262.672	30932474
DeepCCS	[M-2H]-	295.912	30932474
DeepCCS	[M+Na]+	270.393	30932474
AllCCS	[M+H]+	259.9	32859911
AllCCS	[M+H-H2O]+	259.4	32859911
AllCCS	[M+NH4]+	260.4	32859911
AllCCS	[M+Na]+	260.5	32859911
AllCCS	[M-H]-	257.7	32859911
AllCCS	[M+Na-2H]-	263.3	32859911
AllCCS	[M+HCOO]-	269.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythrogran	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)(O)CC(C)C(=O)C(C)C(O)C1(C)O	3604.5	Standard polar	33892256
Erythrogran	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)(O)CC(C)C(=O)C(C)C(O)C1(C)O	3952.0	Standard non polar	33892256
Erythrogran	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)(O)CC(C)C(=O)C(C)C(O)C1(C)O	4302.4	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 - Erythrogran GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythrogran GC-MS (TMS_2_18) - 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 - Erythrogran 10V, Positive-QTOF	splash10-001i-0000000900-5c0813334e497fd3df55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrogran 20V, Positive-QTOF	splash10-0a6r-2900050400-04f6c70bfec415fee2f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrogran 40V, Positive-QTOF	splash10-0bt9-6900000000-a94cf0529bbc88ab2fe6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrogran 10V, Negative-QTOF	splash10-001i-0000010900-8ca0b2cce5c47dfb0c15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrogran 20V, Negative-QTOF	splash10-00si-0900010400-67e80b7985bbe5fd92f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythrogran 40V, Negative-QTOF	splash10-004i-3900010200-b8277d177456f4633c7b	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3255

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 Erythrogran (HMDB0251932)

MOL for HMDB0251932 (Erythrogran)

3D MOL for HMDB0251932 (Erythrogran)

3D SDF for HMDB0251932 (Erythrogran)

3D-SDF for HMDB0251932 (Erythrogran)

PDB for HMDB0251932 (Erythrogran)

3D PDB for HMDB0251932 (Erythrogran)

SMILES for HMDB0251932 (Erythrogran)

INCHI for HMDB0251932 (Erythrogran)

Structure for HMDB0251932 (Erythrogran)

3D Structure for HMDB0251932 (Erythrogran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra