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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:34:57 UTC

Update Date

2021-09-26 23:04:14 UTC

HMDB ID

HMDB0251935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Erythromycin C

Description

AC1NOX4O belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. AC1NOX4O is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythromycin c is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythromycin C 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

  Mrv1533004231518472D          

 50 52  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
    0.7145    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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

HMDB0251935
     RDKit          3D
Erythromycin C
115117  0  0  0  0  0  0  0  0999 V2000
   -5.8402    2.3592   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.1663   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    2.4297   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.5865   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.2918   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.1676   -2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.6975   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.3349    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.2691   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -2.4524   -0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.6023   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -4.4390   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -5.8347    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -6.7172    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -5.6872    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -6.4133   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -7.3259   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -5.2902   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -5.8899   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.2671   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.5813   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2268   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.0506    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2530    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.5240    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.2972   -0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.3456   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.7337   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.1168   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -0.5042   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.0217    0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.7030   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -0.4086    1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.1509    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.1031    2.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.0718    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.5926    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.6212    2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    2.2455    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    3.4789    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    3.3404    2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    4.5790    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    4.9228   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    5.2580    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    6.7420    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    4.6823    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    5.7850    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    3.9079   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    3.9213   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    4.3937   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.4197   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    2.4854   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666    3.2153   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    1.1384   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    2.8298    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    2.3189    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.5551   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.2485    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    0.4637    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.2310    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.6784    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -3.3551    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -4.4227   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -3.9890    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -6.6361    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -6.5471   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -7.7733    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -5.7116    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -6.9510   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -8.1497    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.9119   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -6.8228   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -5.1859   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -6.1899   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -1.4635   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.6375   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.4304   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.1111   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.8817    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.3007    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.6444   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.0648   -3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -1.7982   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.5006   -3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -0.7175   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    0.9571   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -1.5904    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -0.0871   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -0.9914    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280   -1.6524   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -1.3782    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784   -0.6052    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096    0.3987    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    1.2394    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.8479    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    2.2722    3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    2.0968    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.7215    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.0991    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    2.5888   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.9600    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    3.8390    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.5949    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    2.9091    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    4.2753    3.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    5.3804    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    7.3129    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    7.2231    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.7714   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    4.0639    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    6.2898   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    3.5492   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    4.9391   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3201    4.6967   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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  5  7  1  0
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 18 20  1  0
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 48  3  1  0
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 39101  1  0
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 49112  1  0
 49113  1  0
 49114  1  0
 50115  1  0
M  END

  Mrv1533004231518472D          

 50 52  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
    0.7145    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
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   -3.2902    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 11 12  1  0  0  0  0
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 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251935

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1OC(=O)C(C)C(OC2CC(C)(O)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/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3

> <INCHI_KEY>
MWFRKHPRXPSWNT-UHFFFAOYSA-N

> <FORMULA>
C36H65NO13

> <MOLECULAR_WEIGHT>
719.91

> <EXACT_MASS>
719.445591157

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
77.01056150199707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.9532623436666678

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.88797596283268

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.423108539520499

> <JCHEM_PKA_STRONGEST_BASIC>
8.38097339447636

> <JCHEM_POLAR_SURFACE_AREA>
204.91

> <JCHEM_REFRACTIVITY>
181.28590000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erythromycin, N-demethyl-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251935
     RDKit          3D
Erythromycin C
115117  0  0  0  0  0  0  0  0999 V2000
   -5.8402    2.3592   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.1663   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    2.4297   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.5865   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.2918   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.1676   -2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.6975   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.3349    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.2691   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -2.4524   -0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.6023   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -4.4390   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -5.8347    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -6.7172    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -5.6872    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -6.4133   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -7.3259   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -5.2902   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -5.8899   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.2671   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.5813   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2268   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.0506    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2530    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.5240    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.2972   -0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.3456   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.7337   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.1168   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -0.5042   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.0217    0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.7030   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -0.4086    1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.1509    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.1031    2.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.0718    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.5926    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.6212    2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    2.2455    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    3.4789    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    3.3404    2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    4.5790    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    4.9228   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    5.2580    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    6.7420    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    4.6823    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    5.7850    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    3.9079   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    3.9213   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    4.3937   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2398   -1.5551   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0224   -3.3551    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -4.4227   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -3.9890    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -6.6361    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -6.5471   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -7.7733    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -5.7116    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -6.9510   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -8.1497    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.9119   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -6.8228   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -5.1859   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -6.1899   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -1.4635   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.6375   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.4304   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.1111   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2247   -0.0648   -3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -1.7982   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5280   -1.6524   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3784   -0.6052    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096    0.3987    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    1.2394    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.8479    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5053   -0.0991    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    2.5888   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0303    2.9091    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0792    7.2231    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1181    6.2898   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    3.5492   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    4.9391   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    3.1959   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    4.6967   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
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M  END

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-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       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000   3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.142   0.863   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -7.195   0.863   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.391   8.290   0.000  0.00  0.00           C+0
HETATM   50  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   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11                                                       
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   23   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    3   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

COMPND    HMDB0251935
HETATM    1  C1  UNL     1      -5.840   2.359  -1.825  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.338   2.166  -0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.853   2.430  -0.256  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.150   1.587  -1.063  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.845   0.292  -1.172  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.830  -0.168  -2.382  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.523  -0.697  -0.133  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.111  -0.335   1.240  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.171  -1.269  -0.074  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.206  -2.452  -0.873  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.109  -3.602  -0.142  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.344  -4.439  -0.380  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.035  -5.835   0.129  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.246  -6.717   0.130  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.513  -5.687   1.422  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.989  -6.413  -0.804  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.160  -7.326  -0.130  1.00  0.00           O  
HETATM   18  C13 UNL     1      -0.153  -5.290  -1.400  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.190  -5.890  -1.755  1.00  0.00           C  
HETATM   20  O6  UNL     1       0.060  -4.267  -0.493  1.00  0.00           O  
HETATM   21  C15 UNL     1       0.071  -0.581  -0.353  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.106   0.227  -1.642  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.973  -0.051   0.715  1.00  0.00           C  
HETATM   24  O7  UNL     1       2.168   0.253   0.053  1.00  0.00           O  
HETATM   25  C18 UNL     1       3.240  -0.524   0.368  1.00  0.00           C  
HETATM   26  O8  UNL     1       3.464  -1.297  -0.815  1.00  0.00           O  
HETATM   27  C19 UNL     1       3.914  -0.346  -1.759  1.00  0.00           C  
HETATM   28  C20 UNL     1       3.614  -0.734  -3.167  1.00  0.00           C  
HETATM   29  C21 UNL     1       5.421  -0.117  -1.562  1.00  0.00           C  
HETATM   30  C22 UNL     1       5.671  -0.504  -0.103  1.00  0.00           C  
HETATM   31  N1  UNL     1       6.970  -0.022   0.315  1.00  0.00           N  
HETATM   32  C23 UNL     1       7.952  -0.703  -0.544  1.00  0.00           C  
HETATM   33  C24 UNL     1       7.265  -0.409   1.661  1.00  0.00           C  
HETATM   34  C25 UNL     1       4.528   0.151   0.686  1.00  0.00           C  
HETATM   35  O9  UNL     1       4.876  -0.103   2.040  1.00  0.00           O  
HETATM   36  C26 UNL     1       0.605   1.072   1.562  1.00  0.00           C  
HETATM   37  C27 UNL     1       1.905   1.593   2.197  1.00  0.00           C  
HETATM   38  O10 UNL     1      -0.056   0.621   2.738  1.00  0.00           O  
HETATM   39  C28 UNL     1      -0.032   2.246   0.953  1.00  0.00           C  
HETATM   40  C29 UNL     1      -0.197   3.479   1.779  1.00  0.00           C  
HETATM   41  C30 UNL     1      -1.054   3.340   2.992  1.00  0.00           C  
HETATM   42  C31 UNL     1      -0.764   4.579   0.936  1.00  0.00           C  
HETATM   43  O11 UNL     1      -0.046   4.923  -0.001  1.00  0.00           O  
HETATM   44  C32 UNL     1      -2.031   5.258   1.107  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.947   6.742   0.679  1.00  0.00           C  
HETATM   46  C34 UNL     1      -3.305   4.682   0.698  1.00  0.00           C  
HETATM   47  O12 UNL     1      -4.218   5.785   0.685  1.00  0.00           O  
HETATM   48  C35 UNL     1      -3.499   3.908  -0.528  1.00  0.00           C  
HETATM   49  C36 UNL     1      -2.423   3.921  -1.557  1.00  0.00           C  
HETATM   50  O13 UNL     1      -4.654   4.394  -1.205  1.00  0.00           O  
HETATM   51  H1  UNL     1      -6.357   1.420  -2.196  1.00  0.00           H  
HETATM   52  H2  UNL     1      -4.996   2.485  -2.528  1.00  0.00           H  
HETATM   53  H3  UNL     1      -6.567   3.215  -1.881  1.00  0.00           H  
HETATM   54  H4  UNL     1      -5.606   1.138  -0.111  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.941   2.830   0.242  1.00  0.00           H  
HETATM   56  H6  UNL     1      -3.670   2.319   0.839  1.00  0.00           H  
HETATM   57  H7  UNL     1      -3.240  -1.555  -0.413  1.00  0.00           H  
HETATM   58  H8  UNL     1      -2.922  -1.249   1.887  1.00  0.00           H  
HETATM   59  H9  UNL     1      -2.539   0.464   1.725  1.00  0.00           H  
HETATM   60  H10 UNL     1      -4.189  -0.231   1.226  1.00  0.00           H  
HETATM   61  H11 UNL     1      -1.071  -1.678   0.983  1.00  0.00           H  
HETATM   62  H12 UNL     1      -1.022  -3.355   0.935  1.00  0.00           H  
HETATM   63  H13 UNL     1      -2.695  -4.423  -1.411  1.00  0.00           H  
HETATM   64  H14 UNL     1      -3.154  -3.989   0.264  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.845  -6.636   1.055  1.00  0.00           H  
HETATM   66  H16 UNL     1      -3.870  -6.547  -0.764  1.00  0.00           H  
HETATM   67  H17 UNL     1      -2.880  -7.773   0.061  1.00  0.00           H  
HETATM   68  H18 UNL     1      -2.255  -5.712   2.088  1.00  0.00           H  
HETATM   69  H19 UNL     1      -1.481  -6.951  -1.642  1.00  0.00           H  
HETATM   70  H20 UNL     1      -0.658  -8.150   0.047  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.599  -4.912  -2.352  1.00  0.00           H  
HETATM   72  H22 UNL     1       0.987  -6.823  -2.352  1.00  0.00           H  
HETATM   73  H23 UNL     1       1.821  -5.186  -2.343  1.00  0.00           H  
HETATM   74  H24 UNL     1       1.723  -6.190  -0.829  1.00  0.00           H  
HETATM   75  H25 UNL     1       0.749  -1.463  -0.673  1.00  0.00           H  
HETATM   76  H26 UNL     1       1.116   0.637  -1.861  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.103  -0.430  -2.530  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.531   1.111  -1.608  1.00  0.00           H  
HETATM   79  H29 UNL     1       1.281  -0.882   1.430  1.00  0.00           H  
HETATM   80  H30 UNL     1       3.045  -1.301   1.134  1.00  0.00           H  
HETATM   81  H31 UNL     1       3.460   0.644  -1.556  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.225  -0.065  -3.824  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.871  -1.798  -3.352  1.00  0.00           H  
HETATM   84  H34 UNL     1       2.561  -0.501  -3.392  1.00  0.00           H  
HETATM   85  H35 UNL     1       6.011  -0.718  -2.259  1.00  0.00           H  
HETATM   86  H36 UNL     1       5.686   0.957  -1.643  1.00  0.00           H  
HETATM   87  H37 UNL     1       5.578  -1.590   0.065  1.00  0.00           H  
HETATM   88  H38 UNL     1       8.251  -0.087  -1.399  1.00  0.00           H  
HETATM   89  H39 UNL     1       8.850  -0.991   0.049  1.00  0.00           H  
HETATM   90  H40 UNL     1       7.528  -1.652  -0.928  1.00  0.00           H  
HETATM   91  H41 UNL     1       6.819  -1.378   1.971  1.00  0.00           H  
HETATM   92  H42 UNL     1       8.378  -0.605   1.717  1.00  0.00           H  
HETATM   93  H43 UNL     1       7.110   0.399   2.409  1.00  0.00           H  
HETATM   94  H44 UNL     1       4.547   1.239   0.576  1.00  0.00           H  
HETATM   95  H45 UNL     1       4.298  -0.848   2.377  1.00  0.00           H  
HETATM   96  H46 UNL     1       1.600   2.272   3.048  1.00  0.00           H  
HETATM   97  H47 UNL     1       2.499   2.097   1.443  1.00  0.00           H  
HETATM   98  H48 UNL     1       2.418   0.721   2.690  1.00  0.00           H  
HETATM   99  H49 UNL     1       0.505  -0.099   3.109  1.00  0.00           H  
HETATM  100  H50 UNL     1       0.463   2.589  -0.002  1.00  0.00           H  
HETATM  101  H51 UNL     1      -1.052   1.960   0.620  1.00  0.00           H  
HETATM  102  H52 UNL     1       0.827   3.839   2.085  1.00  0.00           H  
HETATM  103  H53 UNL     1      -0.662   2.595   3.745  1.00  0.00           H  
HETATM  104  H54 UNL     1      -2.030   2.909   2.693  1.00  0.00           H  
HETATM  105  H55 UNL     1      -1.128   4.275   3.583  1.00  0.00           H  
HETATM  106  H56 UNL     1      -2.124   5.380   2.245  1.00  0.00           H  
HETATM  107  H57 UNL     1      -2.820   7.313   0.982  1.00  0.00           H  
HETATM  108  H58 UNL     1      -1.079   7.223   1.225  1.00  0.00           H  
HETATM  109  H59 UNL     1      -1.666   6.771  -0.377  1.00  0.00           H  
HETATM  110  H60 UNL     1      -3.775   4.064   1.538  1.00  0.00           H  
HETATM  111  H61 UNL     1      -4.118   6.290  -0.185  1.00  0.00           H  
HETATM  112  H62 UNL     1      -2.889   3.549  -2.523  1.00  0.00           H  
HETATM  113  H63 UNL     1      -2.088   4.939  -1.820  1.00  0.00           H  
HETATM  114  H64 UNL     1      -1.614   3.196  -1.374  1.00  0.00           H  
HETATM  115  H65 UNL     1      -5.320   4.697  -0.506  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   48   56
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   57
CONECT    8   58   59   60
CONECT    9   10   21   61
CONECT   10   11
CONECT   11   12   20   62
CONECT   12   13   63   64
CONECT   13   14   15   16
CONECT   14   65   66   67
CONECT   15   68
CONECT   16   17   18   69
CONECT   17   70
CONECT   18   19   20   71
CONECT   19   72   73   74
CONECT   21   22   23   75
CONECT   22   76   77   78
CONECT   23   24   36   79
CONECT   24   25
CONECT   25   26   34   80
CONECT   26   27
CONECT   27   28   29   81
CONECT   28   82   83   84
CONECT   29   30   85   86
CONECT   30   31   34   87
CONECT   31   32   33
CONECT   32   88   89   90
CONECT   33   91   92   93
CONECT   34   35   94
CONECT   35   95
CONECT   36   37   38   39
CONECT   37   96   97   98
CONECT   38   99
CONECT   39   40  100  101
CONECT   40   41   42  102
CONECT   41  103  104  105
CONECT   42   43   43   44
CONECT   44   45   46  106
CONECT   45  107  108  109
CONECT   46   47   48  110
CONECT   47  111
CONECT   48   49   50
CONECT   49  112  113  114
CONECT   50  115
END

HMDB0251935
     RDKit          3D
Erythromycin C
115117  0  0  0  0  0  0  0  0999 V2000
   -5.8402    2.3592   -1.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3384    2.1663   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    2.4297   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    1.5865   -1.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.2918   -1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.1676   -2.3816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235   -0.6975   -0.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1106   -0.3349    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1713   -1.2691   -0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -2.4524   -0.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -3.6023   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3436   -4.4390   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -5.8347    0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -6.7172    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5132   -5.6872    1.4223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -6.4133   -0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -7.3259   -0.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530   -5.2902   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899   -5.8899   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -4.2671   -0.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.5813   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064    0.2268   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.0506    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.2530    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401   -0.5240    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.2972   -0.8146 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -0.3456   -1.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6140   -0.7337   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208   -0.1168   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714   -0.5042   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9696   -0.0217    0.3153 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.7030   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649   -0.4086    1.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    0.1509    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755   -0.1031    2.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    1.0718    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    1.5926    2.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    0.6212    2.7384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0323    2.2455    0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    3.4789    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0535    3.3404    2.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    4.5790    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    4.9228   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306    5.2580    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468    6.7420    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054    4.6823    0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2176    5.7850    0.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    3.9079   -0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4228    3.9213   -1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537    4.3937   -1.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3571    1.4197   -2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9962    2.4854   -2.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5666    3.2153   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6063    1.1384   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    2.8298    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6700    2.3189    0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -1.5551   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9219   -1.2485    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390    0.4637    1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.2310    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707   -1.6784    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224   -3.3551    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951   -4.4227   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535   -3.9890    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -6.6361    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8701   -6.5471   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -7.7733    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -5.7116    2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806   -6.9510   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579   -8.1497    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.9119   -2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -6.8228   -2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8207   -5.1859   -2.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -6.1899   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -1.4635   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.6375   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.4304   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    1.1111   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.8817    1.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -1.3007    1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599    0.6444   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   -0.0648   -3.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709   -1.7982   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.5006   -3.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0115   -0.7175   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6857    0.9571   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   -1.5904    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -0.0871   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8501   -0.9914    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280   -1.6524   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8192   -1.3782    1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3784   -0.6052    1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096    0.3987    2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5475    1.2394    0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980   -0.8479    2.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5998    2.2722    3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    2.0968    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.7215    2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5053   -0.0991    3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633    2.5888   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0525    1.9600    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    3.8390    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    2.5949    3.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303    2.9091    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    4.2753    3.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    5.3804    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    7.3129    0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    7.2231    1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662    6.7714   -0.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753    4.0639    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    6.2898   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    3.5492   -2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878    4.9391   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    3.1959   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3201    4.6967   -0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  1  0
 34 35  1  0
 23 36  1  0
 36 37  1  0
 36 38  1  0
 36 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 44 46  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₆₅NO₁₃

Average Molecular Weight

719.91

Monoisotopic Molecular Weight

719.445591157

IUPAC Name

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

Traditional Name

erythromycin, N-demethyl-

CAS Registry Number

Not Available

SMILES

CCC1OC(=O)C(C)C(OC2CC(C)(O)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/C36H65NO13/c1-13-24-36(10,45)29(40)19(4)26(38)17(2)15-35(9,44)31(50-33-27(39)23(37(11)12)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-34(8,43)30(41)22(7)47-25/h17-25,27-31,33,39-41,43-45H,13-16H2,1-12H3

InChI Key

MWFRKHPRXPSWNT-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
Monosaccharide
Oxane
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Cyclic ketone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxide
Aldehyde
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Amine
Organic nitrogen 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	1.73	ALOGPS
logP	1.95	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.91 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	181.29 m³·mol⁻¹	ChemAxon
Polarizability	77.01 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]+	262.827	30932474
DeepCCS	[M-H]-	260.89	30932474
DeepCCS	[M-2H]-	294.13	30932474
DeepCCS	[M+Na]+	268.567	30932474
AllCCS	[M+H]+	257.8	32859911
AllCCS	[M+H-H2O]+	257.3	32859911
AllCCS	[M+NH4]+	258.3	32859911
AllCCS	[M+Na]+	258.4	32859911
AllCCS	[M-H]-	258.1	32859911
AllCCS	[M+Na-2H]-	263.4	32859911
AllCCS	[M+HCOO]-	269.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythromycin C	CCC1OC(=O)C(C)C(OC2CC(C)(O)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	3561.7	Standard polar	33892256
Erythromycin C	CCC1OC(=O)C(C)C(OC2CC(C)(O)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	3963.0	Standard non polar	33892256
Erythromycin C	CCC1OC(=O)C(C)C(OC2CC(C)(O)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	4344.4	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 - Erythromycin C GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin C GC-MS (TMS_2_17) - 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 - Erythromycin C 10V, Positive-QTOF	splash10-00di-0000000900-a4291f61e75ce528eead	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin C 20V, Positive-QTOF	splash10-0a6r-3800092400-5bb3d772fd9441403cdb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin C 40V, Positive-QTOF	splash10-0btd-4900020000-4718d884502115bd5760	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin C 10V, Negative-QTOF	splash10-014i-0000010900-88284d8d8f357cde437d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin C 20V, Negative-QTOF	splash10-014i-2900010200-f0ab784ae1fcc22468dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin C 40V, Negative-QTOF	splash10-002f-7900010300-9de035a79180442145de	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

5120463

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 Erythromycin C (HMDB0251935)

MOL for HMDB0251935 (Erythromycin C)

3D MOL for HMDB0251935 (Erythromycin C)

3D SDF for HMDB0251935 (Erythromycin C)

3D-SDF for HMDB0251935 (Erythromycin C)

PDB for HMDB0251935 (Erythromycin C)

3D PDB for HMDB0251935 (Erythromycin C)

SMILES for HMDB0251935 (Erythromycin C)

INCHI for HMDB0251935 (Erythromycin C)

Structure for HMDB0251935 (Erythromycin C)

3D Structure for HMDB0251935 (Erythromycin C)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra