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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:34:53 UTC

Update Date

2021-09-26 23:04:14 UTC

HMDB ID

HMDB0251934

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Erythromycin A enol ether

Description

Erythromycin A enol ether belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review a significant number of articles have been published on Erythromycin A enol ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Erythromycin a enol ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Erythromycin A enol ether 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

  Mrv1652309112111352D          

 50 53  0  0  0  0            999 V2000
    4.1539   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    4.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    5.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 10 45  1  0  0  0  0
  8 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
M  END

HMDB0251934
     RDKit          3D
Erythromycin A enol ether
115118  0  0  0  0  0  0  0  0999 V2000
    3.3187    5.6746    2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    5.6967    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    4.4021    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    3.3721    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.0623    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.4643    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    1.1386    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.7029    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.1117    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.0120    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.5112   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -1.5249   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.3894   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -3.0285   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -3.3793   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -4.3301    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -1.5535   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.7901    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -0.0737   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.2895   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.4329   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.9300    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.3341    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.0642    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.4305    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -2.6443    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -2.5667   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -3.1217   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.3671   -2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -3.3915   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.9077    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -3.4523    1.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139   -2.4397    2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976   -4.0575    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.9966    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -4.2224    1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.0939   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.7507   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2667   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.1566   -2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.6054   -4.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.9886   -1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.1713   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    3.4254   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    4.3250   -2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.7403   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    4.3654   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    4.5708    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.3764    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    5.9178   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    4.6296    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    6.3187    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    5.8746    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    5.6239    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    6.5939    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    4.5455    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6292    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.5043    3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.5658    4.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.2272    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.6846    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.9761    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0162   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -2.0903   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.4085   -3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -4.0459   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -3.1627   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -4.0126    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -4.9620   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -5.0451    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.8748   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -1.7729    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.4128    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781   -0.1133   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    1.3749   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.2032   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.4637    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.6794    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.0614    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.3595    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -1.9055   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -3.5000   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -4.1177   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -3.0249   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5506   -2.2519   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4667    2.3854   -4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.8689   -4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0445    4.4510   -3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    4.0048   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    5.3323   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.7967   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    3.7060   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    4.2980    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    5.2903    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.4520    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    6.4735    0.5631 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
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 13 14  1  0
 13 15  1  0
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 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
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 27 28  1  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
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 31 35  1  0
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 39 40  1  0
 40 41  1  0
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 48  3  1  0
 21 11  1  0
 35 26  1  0
 43 37  1  0
  1 51  1  0
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  2 54  1  0
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 11 62  1  0
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 39101  1  0
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 45109  1  0
 46110  1  0
 47111  1  0
 49112  1  0
 49113  1  0
 49114  1  0
 50115  1  0
M  END

  Mrv1652309112111352D          

 50 53  0  0  0  0            999 V2000
    4.1539   -1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1564   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7275   -0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    0.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0217    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7349    1.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1639    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614    0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8746    0.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    0.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531    2.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688    3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1713    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    2.9185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    2.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3160    4.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2765    5.2957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011    5.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242    2.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    3.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    4.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    4.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952    2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6027    5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    5.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291    4.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5030    1.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770   -0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827   -1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247   -1.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  3 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 13 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 34 39  1  0  0  0  0
 38 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 35 44  1  0  0  0  0
 10 45  1  0  0  0  0
  8 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251934

> <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)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H65NO12/c1-14-25-37(10,43)30(40)20(4)28-18(2)16-36(9,50-28)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-35(8,44-13)31(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3

> <INCHI_KEY>
JFVYXJKGJMUGRG-UHFFFAOYSA-N

> <FORMULA>
C37H65NO12

> <MOLECULAR_WEIGHT>
715.922

> <EXACT_MASS>
715.450676537

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
78.4526483400373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.6263458233333323

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.947484916485

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.46423630480713

> <JCHEM_PKA_STRONGEST_BASIC>
9.079771438984586

> <JCHEM_POLAR_SURFACE_AREA>
165.84

> <JCHEM_REFRACTIVITY>
184.70830000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251934
     RDKit          3D
Erythromycin A enol ether
115118  0  0  0  0  0  0  0  0999 V2000
    3.3187    5.6746    2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    5.6967    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    4.4021    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    3.3721    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.0623    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.4643    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    1.1386    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.7029    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.1117    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.0120    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.5112   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -1.5249   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.3894   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -3.0285   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -3.3793   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -4.3301    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -1.5535   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.7901    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -0.0737   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.2895   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.4329   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.9300    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.3341    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.0642    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.4305    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -2.6443    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -2.5667   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -3.1217   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.3671   -2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -3.3915   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.9077    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -3.4523    1.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139   -2.4397    2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976   -4.0575    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.9966    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -4.2224    1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.0939   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.7507   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2667   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.1566   -2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.6054   -4.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.9886   -1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.1713   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    3.4254   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    4.3250   -2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.7403   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    4.3654   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    4.5708    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.3764    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    5.9178   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    4.6296    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    6.3187    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    5.8746    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    5.6239    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    6.5939    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    4.5455    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6292    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.5043    3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.5658    4.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.2272    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.6846    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.9761    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0162   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -2.0903   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.4085   -3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -4.0459   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -3.1627   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -4.0126    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -4.9620   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -5.0451    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.8748   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -1.7729    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.4128    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781   -0.1133   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    1.3749   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.2032   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.4637    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.6794    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.0614    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.3595    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -1.9055   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -3.5000   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -4.1177   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -3.0249   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -1.4317   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.2519   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422   -2.9544   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -4.5020   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -1.7922    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061   -2.3901    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.4534    2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7847   -2.8410    3.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -5.1000    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -4.1213    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -3.4611    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -2.2437    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -4.3519    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.3531   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -0.0084   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    1.4229    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.8818   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.6504   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    2.3854   -4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.8689   -4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    0.7142   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    3.6704   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    4.4510   -3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    4.0048   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    5.3323   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.7967   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    3.7060   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    4.2980    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    5.2903    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.4520    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    6.4735    0.5631 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
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
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 50115  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.754  -3.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.759  -1.478   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.427  -0.704   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.091  -1.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.543  -0.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.092  -1.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.326   0.333   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.863   0.239   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.427   1.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.438   3.158   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.360   1.474   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.774   3.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.105   3.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.441   3.916   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.773   3.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.768   1.602   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.099   0.828   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.432   0.836   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.109   3.908   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.446   5.456   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.782   6.222   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.786   7.762   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.122   8.528   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.454   7.754   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.449   6.214   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.113   5.448   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.780   5.440   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.790   8.520   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.404   9.890   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.850   9.885   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.389   9.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.101   1.610   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.778   5.464   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.447   6.238   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.452   7.778   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.120   8.552   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.216   7.786   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.220   6.246   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.111   5.472   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.556   5.480   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       1.125  10.092   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.461  10.858   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.206  10.866   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.788   8.544   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.939   3.511   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.690  -1.059   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.461  -2.408   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.811   0.838   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.401  -2.847   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.833  -2.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5   49   50                                             
CONECT    5    4    6   48                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   46                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   45                                             
CONECT   11   10    7                                                       
CONECT   12   10   13   33                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    3                                                       
CONECT   19   15                                                            
CONECT   20   14   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29   30                                             
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32   13                                                            
CONECT   33   12   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38                                                            
CONECT   41   36   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   35                                                            
CONECT   45   10                                                            
CONECT   46    8                                                            
CONECT   47    6                                                            
CONECT   48    5                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

COMPND    HMDB0251934
HETATM    1  C1  UNL     1       3.319   5.675   2.655  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.959   5.697   1.981  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.839   4.402   1.147  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.956   3.372   1.997  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.147   2.062   2.109  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.256   1.464   2.205  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.992   1.139   2.134  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.919   0.703   3.627  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.167  -0.112   1.299  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.803   0.012   0.116  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.037  -0.511  -0.072  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.027  -1.525  -1.242  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.266  -2.389  -1.010  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.715  -3.029  -2.309  1.00  0.00           C  
HETATM   15  O4  UNL     1       3.867  -3.379  -0.132  1.00  0.00           O  
HETATM   16  C12 UNL     1       4.791  -4.330   0.183  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.330  -1.554  -0.385  1.00  0.00           C  
HETATM   18  O5  UNL     1       5.545  -1.790   0.970  1.00  0.00           O  
HETATM   19  C14 UNL     1       5.225  -0.074  -0.656  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.926   0.290  -1.944  1.00  0.00           C  
HETATM   21  O6  UNL     1       3.967   0.433  -0.520  1.00  0.00           O  
HETATM   22  C16 UNL     1      -0.081  -0.930   1.308  1.00  0.00           C  
HETATM   23  C17 UNL     1       0.310  -2.334   1.743  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.883  -1.064   0.048  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.167  -1.430   0.240  1.00  0.00           O  
HETATM   26  C19 UNL     1      -2.714  -2.644   0.033  1.00  0.00           C  
HETATM   27  O8  UNL     1      -3.376  -2.567  -1.173  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.507  -3.122  -1.509  1.00  0.00           C  
HETATM   29  C21 UNL     1      -5.233  -2.367  -2.646  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.450  -3.391  -0.405  1.00  0.00           C  
HETATM   31  C23 UNL     1      -5.045  -2.908   0.925  1.00  0.00           C  
HETATM   32  N1  UNL     1      -5.869  -3.452   1.960  1.00  0.00           N  
HETATM   33  C24 UNL     1      -6.214  -2.440   2.957  1.00  0.00           C  
HETATM   34  C25 UNL     1      -7.098  -4.058   1.497  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.582  -2.997   1.216  1.00  0.00           C  
HETATM   36  O9  UNL     1      -3.315  -4.222   1.803  1.00  0.00           O  
HETATM   37  C27 UNL     1      -1.027   0.094  -0.823  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.425   0.751  -0.804  1.00  0.00           C  
HETATM   39  C29 UNL     1      -0.835  -0.267  -2.303  1.00  0.00           C  
HETATM   40  C30 UNL     1      -0.880   1.157  -2.837  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.164   1.605  -4.208  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.622   1.989  -1.847  1.00  0.00           C  
HETATM   43  O10 UNL     1      -0.154   1.171  -0.788  1.00  0.00           O  
HETATM   44  C33 UNL     1      -0.668   3.425  -1.522  1.00  0.00           C  
HETATM   45  C34 UNL     1      -0.845   4.325  -2.706  1.00  0.00           C  
HETATM   46  C35 UNL     1       0.609   3.740  -0.817  1.00  0.00           C  
HETATM   47  O11 UNL     1       1.492   4.365  -1.731  1.00  0.00           O  
HETATM   48  C36 UNL     1       0.516   4.571   0.408  1.00  0.00           C  
HETATM   49  C37 UNL     1      -0.661   4.376   1.280  1.00  0.00           C  
HETATM   50  O12 UNL     1       0.519   5.918  -0.029  1.00  0.00           O  
HETATM   51  H1  UNL     1       3.448   4.630   3.027  1.00  0.00           H  
HETATM   52  H2  UNL     1       3.327   6.319   3.564  1.00  0.00           H  
HETATM   53  H3  UNL     1       4.133   5.875   1.948  1.00  0.00           H  
HETATM   54  H4  UNL     1       1.201   5.624   2.815  1.00  0.00           H  
HETATM   55  H5  UNL     1       1.815   6.594   1.358  1.00  0.00           H  
HETATM   56  H6  UNL     1       2.626   4.546   0.361  1.00  0.00           H  
HETATM   57  H7  UNL     1       0.019   1.629   1.988  1.00  0.00           H  
HETATM   58  H8  UNL     1       1.989   0.504   3.927  1.00  0.00           H  
HETATM   59  H9  UNL     1       0.580   1.566   4.203  1.00  0.00           H  
HETATM   60  H10 UNL     1       0.379  -0.227   3.758  1.00  0.00           H  
HETATM   61  H11 UNL     1       1.928  -0.685   1.935  1.00  0.00           H  
HETATM   62  H12 UNL     1       3.426  -0.976   0.829  1.00  0.00           H  
HETATM   63  H13 UNL     1       3.037  -1.016  -2.209  1.00  0.00           H  
HETATM   64  H14 UNL     1       2.087  -2.090  -1.138  1.00  0.00           H  
HETATM   65  H15 UNL     1       4.441  -2.409  -3.196  1.00  0.00           H  
HETATM   66  H16 UNL     1       4.294  -4.046  -2.362  1.00  0.00           H  
HETATM   67  H17 UNL     1       5.822  -3.163  -2.217  1.00  0.00           H  
HETATM   68  H18 UNL     1       5.726  -4.013   0.631  1.00  0.00           H  
HETATM   69  H19 UNL     1       5.043  -4.962  -0.715  1.00  0.00           H  
HETATM   70  H20 UNL     1       4.267  -5.045   0.899  1.00  0.00           H  
HETATM   71  H21 UNL     1       6.295  -1.875  -0.885  1.00  0.00           H  
HETATM   72  H22 UNL     1       6.471  -1.773   1.255  1.00  0.00           H  
HETATM   73  H23 UNL     1       5.839   0.413   0.164  1.00  0.00           H  
HETATM   74  H24 UNL     1       6.978  -0.113  -1.840  1.00  0.00           H  
HETATM   75  H25 UNL     1       6.052   1.375  -2.065  1.00  0.00           H  
HETATM   76  H26 UNL     1       5.501  -0.203  -2.829  1.00  0.00           H  
HETATM   77  H27 UNL     1      -0.753  -0.464   2.060  1.00  0.00           H  
HETATM   78  H28 UNL     1      -0.303  -2.679   2.601  1.00  0.00           H  
HETATM   79  H29 UNL     1       0.330  -3.061   0.907  1.00  0.00           H  
HETATM   80  H30 UNL     1       1.359  -2.360   2.160  1.00  0.00           H  
HETATM   81  H31 UNL     1      -0.388  -1.906  -0.482  1.00  0.00           H  
HETATM   82  H32 UNL     1      -2.026  -3.500  -0.139  1.00  0.00           H  
HETATM   83  H33 UNL     1      -4.270  -4.118  -2.020  1.00  0.00           H  
HETATM   84  H34 UNL     1      -6.067  -3.025  -2.946  1.00  0.00           H  
HETATM   85  H35 UNL     1      -5.674  -1.432  -2.251  1.00  0.00           H  
HETATM   86  H36 UNL     1      -4.551  -2.252  -3.481  1.00  0.00           H  
HETATM   87  H37 UNL     1      -6.442  -2.954  -0.721  1.00  0.00           H  
HETATM   88  H38 UNL     1      -5.669  -4.502  -0.392  1.00  0.00           H  
HETATM   89  H39 UNL     1      -5.289  -1.792   0.946  1.00  0.00           H  
HETATM   90  H40 UNL     1      -7.306  -2.390   3.104  1.00  0.00           H  
HETATM   91  H41 UNL     1      -5.819  -1.453   2.721  1.00  0.00           H  
HETATM   92  H42 UNL     1      -5.785  -2.841   3.922  1.00  0.00           H  
HETATM   93  H43 UNL     1      -6.961  -5.100   1.155  1.00  0.00           H  
HETATM   94  H44 UNL     1      -7.786  -4.121   2.395  1.00  0.00           H  
HETATM   95  H45 UNL     1      -7.653  -3.461   0.762  1.00  0.00           H  
HETATM   96  H46 UNL     1      -3.349  -2.244   2.027  1.00  0.00           H  
HETATM   97  H47 UNL     1      -2.317  -4.352   1.900  1.00  0.00           H  
HETATM   98  H48 UNL     1      -2.536   1.353  -1.725  1.00  0.00           H  
HETATM   99  H49 UNL     1      -3.212  -0.008  -0.845  1.00  0.00           H  
HETATM  100  H50 UNL     1      -2.513   1.423   0.071  1.00  0.00           H  
HETATM  101  H51 UNL     1      -1.629  -0.882  -2.702  1.00  0.00           H  
HETATM  102  H52 UNL     1       0.200  -0.650  -2.496  1.00  0.00           H  
HETATM  103  H53 UNL     1      -0.467   2.385  -4.554  1.00  0.00           H  
HETATM  104  H54 UNL     1      -2.243   1.869  -4.366  1.00  0.00           H  
HETATM  105  H55 UNL     1      -0.989   0.714  -4.886  1.00  0.00           H  
HETATM  106  H56 UNL     1      -1.520   3.670  -0.829  1.00  0.00           H  
HETATM  107  H57 UNL     1       0.045   4.451  -3.320  1.00  0.00           H  
HETATM  108  H58 UNL     1      -1.745   4.005  -3.284  1.00  0.00           H  
HETATM  109  H59 UNL     1      -1.125   5.332  -2.305  1.00  0.00           H  
HETATM  110  H60 UNL     1       1.173   2.797  -0.530  1.00  0.00           H  
HETATM  111  H61 UNL     1       1.733   3.706  -2.433  1.00  0.00           H  
HETATM  112  H62 UNL     1      -0.273   4.298   2.342  1.00  0.00           H  
HETATM  113  H63 UNL     1      -1.308   5.290   1.299  1.00  0.00           H  
HETATM  114  H64 UNL     1      -1.240   3.452   1.141  1.00  0.00           H  
HETATM  115  H65 UNL     1      -0.044   6.473   0.563  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   22   61
CONECT   10   11
CONECT   11   12   21   62
CONECT   12   13   63   64
CONECT   13   14   15   17
CONECT   14   65   66   67
CONECT   15   16
CONECT   16   68   69   70
CONECT   17   18   19   71
CONECT   18   72
CONECT   19   20   21   73
CONECT   20   74   75   76
CONECT   22   23   24   77
CONECT   23   78   79   80
CONECT   24   25   37   81
CONECT   25   26
CONECT   26   27   35   82
CONECT   27   28
CONECT   28   29   30   83
CONECT   29   84   85   86
CONECT   30   31   87   88
CONECT   31   32   35   89
CONECT   32   33   34
CONECT   33   90   91   92
CONECT   34   93   94   95
CONECT   35   36   96
CONECT   36   97
CONECT   37   38   39   43
CONECT   38   98   99  100
CONECT   39   40  101  102
CONECT   40   41   42   42
CONECT   41  103  104  105
CONECT   42   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

HMDB0251934
     RDKit          3D
Erythromycin A enol ether
115118  0  0  0  0  0  0  0  0999 V2000
    3.3187    5.6746    2.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9586    5.6967    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    4.4021    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    3.3721    1.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    2.0623    2.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2561    1.4643    2.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    1.1386    2.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    0.7029    3.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1668   -0.1117    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031    0.0120    0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371   -0.5112   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267   -1.5249   -1.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664   -2.3894   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153   -3.0285   -2.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665   -3.3793   -0.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -4.3301    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -1.5535   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451   -1.7901    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2254   -0.0737   -0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.2895   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674    0.4329   -0.5199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0808   -0.9300    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -2.3341    1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8831   -1.0642    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -1.4305    0.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -2.6443    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3762   -2.5667   -1.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5069   -3.1217   -1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2326   -2.3671   -2.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -3.3915   -0.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452   -2.9077    0.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -3.4523    1.9601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2139   -2.4397    2.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976   -4.0575    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816   -2.9966    1.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146   -4.2224    1.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268    0.0939   -0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4250    0.7507   -0.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.2667   -2.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.1566   -2.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640    1.6054   -4.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.9886   -1.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.1713   -0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    3.4254   -1.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    4.3250   -2.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.7403   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    4.3654   -1.7309 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    4.5708    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    4.3764    1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193    5.9178   -0.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    4.6296    3.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    6.3187    3.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    5.8746    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006    5.6239    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    6.5939    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    4.5455    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    1.6292    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.5043    3.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.5658    4.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793   -0.2272    3.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -0.6846    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -0.9761    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0162   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -2.0903   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415   -2.4085   -3.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940   -4.0459   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219   -3.1627   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -4.0126    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0426   -4.9620   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671   -5.0451    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2955   -1.8748   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -1.7729    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.4128    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781   -0.1133   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0524    1.3749   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010   -0.2032   -2.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.4637    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -2.6794    2.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -3.0614    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593   -2.3595    2.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -1.9055   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258   -3.5000   -0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2701   -4.1177   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0667   -3.0249   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739   -1.4317   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.2519   -3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4422   -2.9544   -0.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6692   -4.5020   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888   -1.7922    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3061   -2.3901    3.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8191   -1.4534    2.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7847   -2.8410    3.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609   -5.1000    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7856   -4.1213    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6527   -3.4611    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -2.2437    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -4.3519    1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    1.3531   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2115   -0.0084   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126    1.4229    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289   -0.8818   -2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.6504   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    2.3854   -4.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.8689   -4.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    0.7142   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5204    3.6704   -0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    4.4510   -3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    4.0048   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246    5.3323   -2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    2.7967   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    3.7060   -2.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    4.2980    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    5.2903    1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    3.4520    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0442    6.4735    0.5631 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
 15 16  1  0
 13 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
  9 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₆₅NO₁₂

Average Molecular Weight

715.922

Monoisotopic Molecular Weight

715.450676537

IUPAC Name

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

Traditional Name

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)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O

InChI Identifier

InChI=1S/C37H65NO12/c1-14-25-37(10,43)30(40)20(4)28-18(2)16-36(9,50-28)32(49-34-27(39)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)47-25)48-26-17-35(8,44-13)31(41)23(7)46-26/h19-27,29-32,34,39-41,43H,14-17H2,1-13H3

InChI Key

JFVYXJKGJMUGRG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	3.66	ALOGPS
logP	2.63	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	165.84 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.71 m³·mol⁻¹	ChemAxon
Polarizability	78.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	263.066	30932474
DeepCCS	[M-H]-	260.98	30932474
DeepCCS	[M-2H]-	294.222	30932474
DeepCCS	[M+Na]+	268.806	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Erythromycin A enol ether	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O	3697.6	Standard polar	33892256
Erythromycin A enol ether	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O	3794.1	Standard non polar	33892256
Erythromycin A enol ether	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O	4181.9	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 A enol ether GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Erythromycin A enol ether GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin A enol ether 10V, Positive-QTOF	splash10-014i-0000010900-69c7916784d08aa128c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin A enol ether 20V, Positive-QTOF	splash10-0690-2900042500-f1100618cceec56b7949	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin A enol ether 40V, Positive-QTOF	splash10-0a4i-8900000000-34fe335a0da9c19aba8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin A enol ether 10V, Negative-QTOF	splash10-03di-0100000900-3182633e7ec3ee052951	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin A enol ether 20V, Negative-QTOF	splash10-03k9-0900001400-415737219fa59939afe9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Erythromycin A enol ether 40V, Negative-QTOF	splash10-004i-3900001100-32bf135548a5b0dc9a49	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

11340516

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13041189

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 A enol ether (HMDB0251934)

MOL for HMDB0251934 (Erythromycin A enol ether)

3D MOL for HMDB0251934 (Erythromycin A enol ether)

3D SDF for HMDB0251934 (Erythromycin A enol ether)

3D-SDF for HMDB0251934 (Erythromycin A enol ether)

PDB for HMDB0251934 (Erythromycin A enol ether)

3D PDB for HMDB0251934 (Erythromycin A enol ether)

SMILES for HMDB0251934 (Erythromycin A enol ether)

INCHI for HMDB0251934 (Erythromycin A enol ether)

Structure for HMDB0251934 (Erythromycin A enol ether)

3D Structure for HMDB0251934 (Erythromycin A enol ether)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra