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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:32:38 UTC

Update Date

2021-09-26 23:04:11 UTC

HMDB ID

HMDB0251898

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime

Description

11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime. This compound has been identified in human blood as reported by (PMID: 31557052 ). 11-((2-dimethylaminoethyl)oxymethyl)erythromycin a 9-methoxime is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 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


  Mrv1652309112111322D          

 60 62  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -5.0013    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 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
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2465   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0710   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -0.7537    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
   -1.4289    2.4750    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
   -0.0000    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    3.2034    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  4  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 34  1  0  0  0  0
 14 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 11 49  1  0  0  0  0
  6 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
M  END

HMDB0251898
     RDKit          3D
11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime
141143  0  0  0  0  0  0  0  0999 V2000
    3.5351    4.7306    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    3.9803    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.7761   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    3.0500   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    3.5513    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    4.7319   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    2.9493    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.2744    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    2.2694    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4443    3.2461    0.4974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504    3.6970   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3189    3.3678   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    4.5601   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6068    4.1229   -1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    5.0259    0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710    4.1591    1.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    5.6448   -1.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4540    5.5619   -2.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    5.6609   -1.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    5.1650   -3.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    5.0643   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    1.0100    0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    0.9516    2.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225   -0.3201    0.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436   -1.2534    1.2169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1383   -1.9906    0.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4081   -1.5990    1.1211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -2.2349    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495   -2.0387    3.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1322   -3.7124    2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -4.0558    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815   -5.4403    0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8467   -5.8727    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8399   -6.3163    1.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546   -3.4686    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -4.0591   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -0.6785    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.1413    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    0.2637   -0.4948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -1.8806   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.8271   -1.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.1438   -2.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3747   -1.4801   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9528   -2.2248   -0.4899 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -3.3205    0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1476   -4.4807    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323   -0.3392   -1.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0683   -1.0104   -2.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8865    0.5110   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414    0.1998   -0.8634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -0.1193    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0661   -0.3664    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637   -1.4141   -0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973   -2.7285   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3440   -3.0626    1.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -4.3091    1.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787   -3.0337    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.0047   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509    2.2722   -2.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039    2.5734   -1.5251 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874    4.1686    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2755    5.5760    1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    5.2188    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.7255    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9243    4.6576   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    2.0891    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    3.8802    1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    3.0126    2.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.6054    1.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1355    1.6647    2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997    2.2058   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229    3.2336   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6393    2.6343   -0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996    2.8301   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    3.0738   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4024    4.7545   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6904    4.1501   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6323    3.8556    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    3.2994    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6714    4.7532    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0782    6.6135   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8603    6.4311   -3.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    6.7442   -1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    4.8986   -3.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    5.9774   -3.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    4.3615   -3.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.0371    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    1.9543    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606    0.6631    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    0.1623    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.5536   -0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1971   -1.7095   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8107   -1.7745    2.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1102   -2.8727    4.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491   -1.1086    4.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -2.0625    3.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2277   -3.8812    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7729   -4.2794    2.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -3.5190   -0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5411   -4.9905    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1192   -6.5993    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9389   -6.3860   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -7.2845    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7150   -5.9160    2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -6.5237    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -3.8155    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -3.7523   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -0.7946    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -0.6317    2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4498   -2.2178    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    0.4531   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -2.7903   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -1.9380   -1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.0624   -2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272   -3.6572   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -3.8187   -2.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -2.9716   -3.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739   -4.6435   -0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3924   -4.4462    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -5.4118    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.2193   -2.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.8500   -2.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7528   -0.3029   -3.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439   -1.4486   -3.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582    0.3896    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2689   -1.0427    0.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5368    0.6709    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8324   -1.0851   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3541   -1.5716   -0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6045   -2.7924   -0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -3.4837   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3353   -5.2055    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7947   -4.3048    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2507   -4.3201    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967   -3.6452    1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744   -3.4522   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1251   -1.9894    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743    2.1637   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1051    3.3757   -2.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    1.7709   -3.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0459    3.1787   -2.2822 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
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 31 32  1  0
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 40 41  1  0
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 41 43  1  0
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 58  3  1  0
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 57137  1  0
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 59139  1  0
 59140  1  0
 60141  1  0
M  END


  Mrv1652309112111322D          

 60 62  0  0  0  0            999 V2000
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    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
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4719   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2465   -1.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0710   -1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0872   -0.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4864   -0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223   -0.7537    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
   -1.4289    2.4750    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
   -0.0000    2.4750    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706    3.2034    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  4  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 34  1  0  0  0  0
 14 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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 11 49  1  0  0  0  0
  6 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251898

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H81N3O14/c1-17-31-43(10,51)38(55-23-54-19-18-45(11)12)26(4)33(44-53-16)24(2)21-41(8,50)37(60-40-34(47)30(46(13)14)20-25(3)56-40)27(5)35(28(6)39(49)58-31)59-32-22-42(9,52-15)36(48)29(7)57-32/h24-32,34-38,40,47-48,50-51H,17-23H2,1-16H3

> <INCHI_KEY>
OYWJWZVRBXELPW-UHFFFAOYSA-N

> <FORMULA>
C43H81N3O14

> <MOLECULAR_WEIGHT>
864.128

> <EXACT_MASS>
863.5718543

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
94.10148994011344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.7087258159999985

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.961486205548159

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.481917007176733

> <JCHEM_PKA_STRONGEST_BASIC>
9.286290734177133

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
222.9644

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-12-{[2-(dimethylamino)ethoxy]methoxy}-14-ethyl-7,13-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-10-(methoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251898
     RDKit          3D
11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime
141143  0  0  0  0  0  0  0  0999 V2000
    3.5351    4.7306    1.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    3.9803    0.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    2.7761   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364    3.0500   -0.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7113    3.5513    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    4.7319   -0.2927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500    2.9493    1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.2744    2.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -4.001   0.770   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
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HETATM   11  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0     -13.337   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
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HETATM   27  C   UNK     0     -16.004   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.670   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -13.947  -2.130   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -15.393  -2.130   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -16.933  -2.183   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.630  -1.494   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -8.375  -1.494   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.708  -1.407   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.058   5.980   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.612   5.980   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   59   60                                             
CONECT    5    4    6   51                                                  
CONECT    6    5    7   50                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   49                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   35                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    3                                                       
CONECT   21   17                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31   32                                             
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26                                                            
CONECT   31   25                                                            
CONECT   32   25   33                                                       
CONECT   33   32                                                            
CONECT   34   15                                                            
CONECT   35   14   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40                                                            
CONECT   43   38   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   37                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   11                                                            
CONECT   50    6                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

COMPND    HMDB0251898
HETATM    1  C1  UNL     1       3.535   4.731   1.420  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.008   3.980   0.200  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.135   2.776  -0.120  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.836   3.050  -0.371  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.711   3.551   0.115  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.360   4.732  -0.293  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.250   2.949   1.089  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.483   2.274   2.211  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.383   2.269   0.444  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.444   3.246   0.497  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.850   3.697  -0.714  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.319   3.368  -0.880  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.210   4.560  -0.730  1.00  0.00           C  
HETATM   14  C11 UNL     1      -6.607   4.123  -1.139  1.00  0.00           C  
HETATM   15  O4  UNL     1      -5.169   5.026   0.560  1.00  0.00           O  
HETATM   16  C12 UNL     1      -5.571   4.159   1.538  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.780   5.645  -1.696  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.454   5.562  -2.911  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.291   5.661  -1.893  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.883   5.165  -3.256  1.00  0.00           C  
HETATM   21  O6  UNL     1      -2.619   5.064  -0.853  1.00  0.00           O  
HETATM   22  C16 UNL     1      -1.972   1.010   0.869  1.00  0.00           C  
HETATM   23  C17 UNL     1      -2.463   0.952   2.302  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.523  -0.320   0.352  1.00  0.00           C  
HETATM   25  O7  UNL     1      -2.144  -1.253   1.217  1.00  0.00           O  
HETATM   26  C19 UNL     1      -3.138  -1.991   0.642  1.00  0.00           C  
HETATM   27  O8  UNL     1      -4.408  -1.599   1.121  1.00  0.00           O  
HETATM   28  C20 UNL     1      -4.811  -2.235   2.259  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.950  -2.039   3.467  1.00  0.00           C  
HETATM   30  C22 UNL     1      -5.132  -3.712   2.000  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.472  -4.056   0.701  1.00  0.00           C  
HETATM   32  N1  UNL     1      -4.482  -5.440   0.360  1.00  0.00           N  
HETATM   33  C24 UNL     1      -5.847  -5.873   0.191  1.00  0.00           C  
HETATM   34  C25 UNL     1      -3.840  -6.316   1.292  1.00  0.00           C  
HETATM   35  C26 UNL     1      -3.055  -3.469   0.742  1.00  0.00           C  
HETATM   36  O9  UNL     1      -2.393  -4.059  -0.332  1.00  0.00           O  
HETATM   37  C27 UNL     1      -0.123  -0.678   0.191  1.00  0.00           C  
HETATM   38  C28 UNL     1       0.581  -1.141   1.460  1.00  0.00           C  
HETATM   39  O10 UNL     1       0.651   0.264  -0.495  1.00  0.00           O  
HETATM   40  C29 UNL     1      -0.038  -1.881  -0.731  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.011  -1.827  -1.776  1.00  0.00           C  
HETATM   42  C31 UNL     1       0.988  -3.144  -2.551  1.00  0.00           C  
HETATM   43  C32 UNL     1       2.375  -1.480  -1.364  1.00  0.00           C  
HETATM   44  N2  UNL     1       2.953  -2.225  -0.490  1.00  0.00           N  
HETATM   45  O11 UNL     1       2.459  -3.321   0.118  1.00  0.00           O  
HETATM   46  C33 UNL     1       3.148  -4.481   0.469  1.00  0.00           C  
HETATM   47  C34 UNL     1       3.132  -0.339  -1.942  1.00  0.00           C  
HETATM   48  C35 UNL     1       4.068  -1.010  -2.969  1.00  0.00           C  
HETATM   49  C36 UNL     1       3.886   0.511  -0.987  1.00  0.00           C  
HETATM   50  O12 UNL     1       5.241   0.200  -0.863  1.00  0.00           O  
HETATM   51  C37 UNL     1       5.700  -0.119   0.372  1.00  0.00           C  
HETATM   52  O13 UNL     1       7.066  -0.366   0.257  1.00  0.00           O  
HETATM   53  C38 UNL     1       7.264  -1.414  -0.615  1.00  0.00           C  
HETATM   54  C39 UNL     1       6.697  -2.728  -0.176  1.00  0.00           C  
HETATM   55  N3  UNL     1       7.344  -3.063   1.082  1.00  0.00           N  
HETATM   56  C40 UNL     1       6.893  -4.309   1.638  1.00  0.00           C  
HETATM   57  C41 UNL     1       8.779  -3.034   0.873  1.00  0.00           C  
HETATM   58  C42 UNL     1       3.744   2.005  -1.304  1.00  0.00           C  
HETATM   59  C43 UNL     1       2.951   2.272  -2.548  1.00  0.00           C  
HETATM   60  O14 UNL     1       5.004   2.573  -1.525  1.00  0.00           O  
HETATM   61  H1  UNL     1       3.587   4.169   2.355  1.00  0.00           H  
HETATM   62  H2  UNL     1       4.276   5.576   1.544  1.00  0.00           H  
HETATM   63  H3  UNL     1       2.559   5.219   1.274  1.00  0.00           H  
HETATM   64  H4  UNL     1       5.055   3.726   0.327  1.00  0.00           H  
HETATM   65  H5  UNL     1       3.924   4.658  -0.666  1.00  0.00           H  
HETATM   66  H6  UNL     1       3.257   2.089   0.741  1.00  0.00           H  
HETATM   67  H7  UNL     1      -0.619   3.880   1.658  1.00  0.00           H  
HETATM   68  H8  UNL     1       1.117   3.013   2.796  1.00  0.00           H  
HETATM   69  H9  UNL     1       1.247   1.605   1.783  1.00  0.00           H  
HETATM   70  H10 UNL     1      -0.135   1.665   2.863  1.00  0.00           H  
HETATM   71  H11 UNL     1      -1.200   2.206  -0.649  1.00  0.00           H  
HETATM   72  H12 UNL     1      -2.323   3.234  -1.581  1.00  0.00           H  
HETATM   73  H13 UNL     1      -4.639   2.634  -0.117  1.00  0.00           H  
HETATM   74  H14 UNL     1      -4.500   2.830  -1.855  1.00  0.00           H  
HETATM   75  H15 UNL     1      -6.805   3.074  -0.850  1.00  0.00           H  
HETATM   76  H16 UNL     1      -7.402   4.755  -0.726  1.00  0.00           H  
HETATM   77  H17 UNL     1      -6.690   4.150  -2.250  1.00  0.00           H  
HETATM   78  H18 UNL     1      -6.632   3.856   1.319  1.00  0.00           H  
HETATM   79  H19 UNL     1      -4.914   3.299   1.737  1.00  0.00           H  
HETATM   80  H20 UNL     1      -5.671   4.753   2.504  1.00  0.00           H  
HETATM   81  H21 UNL     1      -5.078   6.614  -1.239  1.00  0.00           H  
HETATM   82  H22 UNL     1      -5.860   6.431  -3.176  1.00  0.00           H  
HETATM   83  H23 UNL     1      -2.971   6.744  -1.865  1.00  0.00           H  
HETATM   84  H24 UNL     1      -3.837   4.899  -3.794  1.00  0.00           H  
HETATM   85  H25 UNL     1      -2.442   5.977  -3.905  1.00  0.00           H  
HETATM   86  H26 UNL     1      -2.146   4.362  -3.257  1.00  0.00           H  
HETATM   87  H27 UNL     1      -3.007   1.037   0.329  1.00  0.00           H  
HETATM   88  H28 UNL     1      -2.480   1.954   2.775  1.00  0.00           H  
HETATM   89  H29 UNL     1      -3.561   0.663   2.389  1.00  0.00           H  
HETATM   90  H30 UNL     1      -1.992   0.162   2.913  1.00  0.00           H  
HETATM   91  H31 UNL     1      -2.021  -0.554  -0.653  1.00  0.00           H  
HETATM   92  H32 UNL     1      -3.197  -1.710  -0.447  1.00  0.00           H  
HETATM   93  H33 UNL     1      -5.811  -1.774   2.526  1.00  0.00           H  
HETATM   94  H34 UNL     1      -4.110  -2.873   4.213  1.00  0.00           H  
HETATM   95  H35 UNL     1      -4.249  -1.109   4.013  1.00  0.00           H  
HETATM   96  H36 UNL     1      -2.862  -2.063   3.265  1.00  0.00           H  
HETATM   97  H37 UNL     1      -6.228  -3.881   1.882  1.00  0.00           H  
HETATM   98  H38 UNL     1      -4.773  -4.279   2.865  1.00  0.00           H  
HETATM   99  H39 UNL     1      -5.037  -3.519  -0.096  1.00  0.00           H  
HETATM  100  H40 UNL     1      -6.541  -4.990   0.201  1.00  0.00           H  
HETATM  101  H41 UNL     1      -6.119  -6.599   0.978  1.00  0.00           H  
HETATM  102  H42 UNL     1      -5.939  -6.386  -0.788  1.00  0.00           H  
HETATM  103  H43 UNL     1      -4.408  -7.284   1.349  1.00  0.00           H  
HETATM  104  H44 UNL     1      -3.715  -5.916   2.300  1.00  0.00           H  
HETATM  105  H45 UNL     1      -2.816  -6.524   0.885  1.00  0.00           H  
HETATM  106  H46 UNL     1      -2.569  -3.815   1.673  1.00  0.00           H  
HETATM  107  H47 UNL     1      -2.786  -3.752  -1.185  1.00  0.00           H  
HETATM  108  H48 UNL     1       1.642  -0.795   1.494  1.00  0.00           H  
HETATM  109  H49 UNL     1       0.094  -0.632   2.304  1.00  0.00           H  
HETATM  110  H50 UNL     1       0.450  -2.218   1.632  1.00  0.00           H  
HETATM  111  H51 UNL     1       0.216   0.453  -1.343  1.00  0.00           H  
HETATM  112  H52 UNL     1       0.002  -2.790  -0.098  1.00  0.00           H  
HETATM  113  H53 UNL     1      -1.016  -1.938  -1.300  1.00  0.00           H  
HETATM  114  H54 UNL     1       0.697  -1.062  -2.549  1.00  0.00           H  
HETATM  115  H55 UNL     1       0.027  -3.657  -2.484  1.00  0.00           H  
HETATM  116  H56 UNL     1       1.814  -3.819  -2.178  1.00  0.00           H  
HETATM  117  H57 UNL     1       1.221  -2.972  -3.625  1.00  0.00           H  
HETATM  118  H58 UNL     1       4.074  -4.644  -0.116  1.00  0.00           H  
HETATM  119  H59 UNL     1       3.392  -4.446   1.571  1.00  0.00           H  
HETATM  120  H60 UNL     1       2.535  -5.412   0.343  1.00  0.00           H  
HETATM  121  H61 UNL     1       2.415   0.219  -2.583  1.00  0.00           H  
HETATM  122  H62 UNL     1       4.550  -1.850  -2.449  1.00  0.00           H  
HETATM  123  H63 UNL     1       4.753  -0.303  -3.432  1.00  0.00           H  
HETATM  124  H64 UNL     1       3.444  -1.449  -3.783  1.00  0.00           H  
HETATM  125  H65 UNL     1       3.458   0.390   0.019  1.00  0.00           H  
HETATM  126  H66 UNL     1       5.269  -1.043   0.827  1.00  0.00           H  
HETATM  127  H67 UNL     1       5.537   0.671   1.140  1.00  0.00           H  
HETATM  128  H68 UNL     1       6.832  -1.085  -1.606  1.00  0.00           H  
HETATM  129  H69 UNL     1       8.354  -1.572  -0.812  1.00  0.00           H  
HETATM  130  H70 UNL     1       5.604  -2.792  -0.140  1.00  0.00           H  
HETATM  131  H71 UNL     1       7.000  -3.484  -0.961  1.00  0.00           H  
HETATM  132  H72 UNL     1       7.335  -5.205   1.187  1.00  0.00           H  
HETATM  133  H73 UNL     1       5.795  -4.305   1.673  1.00  0.00           H  
HETATM  134  H74 UNL     1       7.251  -4.320   2.708  1.00  0.00           H  
HETATM  135  H75 UNL     1       9.297  -3.645   1.644  1.00  0.00           H  
HETATM  136  H76 UNL     1       9.074  -3.452  -0.098  1.00  0.00           H  
HETATM  137  H77 UNL     1       9.125  -1.989   1.023  1.00  0.00           H  
HETATM  138  H78 UNL     1       1.874   2.164  -2.435  1.00  0.00           H  
HETATM  139  H79 UNL     1       3.105   3.376  -2.761  1.00  0.00           H  
HETATM  140  H80 UNL     1       3.411   1.771  -3.413  1.00  0.00           H  
HETATM  141  H81 UNL     1       5.046   3.179  -2.282  1.00  0.00           H  
CONECT    1    2   61   62   63
CONECT    2    3   64   65
CONECT    3    4   58   66
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   67
CONECT    8   68   69   70
CONECT    9   10   22   71
CONECT   10   11
CONECT   11   12   21   72
CONECT   12   13   73   74
CONECT   13   14   15   17
CONECT   14   75   76   77
CONECT   15   16
CONECT   16   78   79   80
CONECT   17   18   19   81
CONECT   18   82
CONECT   19   20   21   83
CONECT   20   84   85   86
CONECT   22   23   24   87
CONECT   23   88   89   90
CONECT   24   25   37   91
CONECT   25   26
CONECT   26   27   35   92
CONECT   27   28
CONECT   28   29   30   93
CONECT   29   94   95   96
CONECT   30   31   97   98
CONECT   31   32   35   99
CONECT   32   33   34
CONECT   33  100  101  102
CONECT   34  103  104  105
CONECT   35   36  106
CONECT   36  107
CONECT   37   38   39   40
CONECT   38  108  109  110
CONECT   39  111
CONECT   40   41  112  113
CONECT   41   42   43  114
CONECT   42  115  116  117
CONECT   43   44   44   47
CONECT   44   45
CONECT   45   46
CONECT   46  118  119  120
CONECT   47   48   49  121
CONECT   48  122  123  124
CONECT   49   50   58  125
CONECT   50   51
CONECT   51   52  126  127
CONECT   52   53
CONECT   53   54  128  129
CONECT   54   55  130  131
CONECT   55   56   57
CONECT   56  132  133  134
CONECT   57  135  136  137
CONECT   58   59   60
CONECT   59  138  139  140
CONECT   60  141
END

HMDB0251898
     RDKit          3D
11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime
141143  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₃H₈₁N₃O₁₄

Average Molecular Weight

864.128

Monoisotopic Molecular Weight

863.5718543

IUPAC Name

6-{[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-12-{[2-(dimethylamino)ethoxy]methoxy}-14-ethyl-7,13-dihydroxy-4-[(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy]-10-(methoxyimino)-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradecan-2-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)C(C)(O)CC(C)C(=NOC)C(C)C(OCOCCN(C)C)C1(C)O

InChI Identifier

InChI=1S/C43H81N3O14/c1-17-31-43(10,51)38(55-23-54-19-18-45(11)12)26(4)33(44-53-16)24(2)21-41(8,50)37(60-40-34(47)30(46(13)14)20-25(3)56-40)27(5)35(28(6)39(49)58-31)59-32-22-42(9,52-15)36(48)29(7)57-32/h24-32,34-38,40,47-48,50-51H,17-23H2,1-16H3

InChI Key

OYWJWZVRBXELPW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

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

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	3.83	ALOGPS
logP	3.71	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.48	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	222.96 m³·mol⁻¹	ChemAxon
Polarizability	94.1 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]+	285.866	30932474
DeepCCS	[M-H]-	284.041	30932474
DeepCCS	[M-2H]-	317.859	30932474
DeepCCS	[M+Na]+	291.633	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=NOC)C(C)C(OCOCCN(C)C)C1(C)O	3933.2	Standard polar	33892256
11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=NOC)C(C)C(OCOCCN(C)C)C1(C)O	4428.7	Standard non polar	33892256
11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime	CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(O)CC(C)C(=NOC)C(C)C(OCOCCN(C)C)C1(C)O	4723.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 10V, Positive-QTOF	splash10-03di-0000000290-c83e0809fefde66c5831	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 20V, Positive-QTOF	splash10-06xt-9800003740-0ea82215df744d3bfb3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 40V, Positive-QTOF	splash10-0a4i-9600000000-b249c7ebb14600f7e501	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 10V, Negative-QTOF	splash10-03di-2000000890-21f4b0257aae62581c0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 20V, Negative-QTOF	splash10-01ox-5900000630-4c466b740160049db580	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime 40V, Negative-QTOF	splash10-0007-9400000110-81af6ce41d36f7c13fb7	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

75808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

84017

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 11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime (HMDB0251898)

MOL for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

3D MOL for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

3D SDF for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

3D-SDF for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

PDB for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

3D PDB for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

SMILES for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

INCHI for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

Structure for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

3D Structure for HMDB0251898 (11-((2-Dimethylaminoethyl)oxymethyl)erythromycin A 9-methoxime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra