Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 19:03:07 UTC

Update Date

2021-09-14 15:44:48 UTC

HMDB ID

HMDB0060845

Secondary Accession Numbers

HMDB60845

Metabolite Identification

Common Name

N-Monodemethyl roxithromycin

Description

N-Monodemethyl roxithromycin is a metabolite of roxithromycin. Roxithromycin is a semi-synthetic macrolide antibiotic. It is used to treat respiratory tract, urinary and soft tissue infections. Roxithromycin is derived from erythromycin, containing the same 14-membered lactone ring. However, an N-oxime side chain is attached to the lactone ring. It is also currently undergoing clinical trials for the treatment of male-pattern hair loss. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07041312032D          

 56 58  0  0  1  0            999 V2000
    1.4289    1.6500    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
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0500    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.8695    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2534    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  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
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
M  END

HMDB0060845
     RDKit          3D
N-Monodemethyl roxithromycin
128130  0  0  0  0  0  0  0  0999 V2000
    2.4665   -6.0607   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -5.2933   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -3.8427   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5078   -3.2417    0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -3.0815    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9852    2.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -3.0076    1.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3273   -3.8426   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.6075    1.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7324   -1.5752    1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.5542    0.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6301   -2.8503    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -2.5594    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793   -3.7207    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -3.8785    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961   -1.7742    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9637   -1.3703    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.5655    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    0.6982    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -0.5290    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.4923    1.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4381    0.4245    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.4161    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8370    1.5829    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.8326   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6527    2.8620   -1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.1255   -1.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7158    4.5547    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    4.3669   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.4845   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    3.6425   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    5.0319   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.0580   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.7078   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    0.9974    0.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1562    0.0895    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.0215    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.7416   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.1549   -1.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3792    2.3069   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.3738   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    0.8684   -1.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.0702   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    2.7673   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    3.9794   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    3.9096    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    3.0941    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7197    2.9971    2.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.4253    3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.9745   -2.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6318   -0.8563   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.8355   -1.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7397   -2.2186   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -3.1805   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0176   -2.9873   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -3.9627   -2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -6.2208   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -7.1208   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -5.6743   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -5.7908    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -5.2641    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.7885   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.5475    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -4.1984    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -3.3213   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -4.7532   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.5061   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.5625   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -3.3997    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -3.5089    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -1.9125    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586   -3.0626    3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7578   -4.1086    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -4.7929    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -2.3926   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -2.1870    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.6397   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.3494    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    1.2262   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6544    0.4731    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.8253    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.9626    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.1869    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.1607    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.0342   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.9704   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    4.8147   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    3.8266    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    5.4519    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.9486    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    5.4242   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    4.0597   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    3.8243    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    3.1177   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    5.5217   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    5.0661   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    5.5660   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.4245   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.2726   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.0315    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.8631    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.6467    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    2.8339    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.8213   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    1.9453    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.5114   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    3.2824   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    2.1958   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    2.2665   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    2.1617   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.9668   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    3.5945    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    4.9604    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    2.0499    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    3.4593    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    3.0207    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    1.3599    3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569    2.4019    4.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -1.4863   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.4189   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.1858   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -1.8714   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -1.4041   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -2.8970   -3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -3.4998   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -3.3845    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -1.9026    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -4.0485   -2.1355 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 41 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  6
 54  3  1  0
 20 11  1  0
 33 25  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  6
  7 63  1  1
  8 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  6
 11 68  1  6
 12 69  1  0
 12 70  1  0
 13 71  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  6
 17 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 19 80  1  0
 21 81  1  1
 22 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  6
 25 86  1  6
 27 87  1  6
 28 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  6
 40107  1  0
 40108  1  0
 40109  1  0
 44110  1  0
 44111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
 50119  1  6
 51120  1  0
 51121  1  0
 51122  1  0
 52123  1  1
 53124  1  0
 55125  1  0
 55126  1  0
 55127  1  0
 56128  1  0
M  END


  Mrv0541 07041312032D          

 56 58  0  0  1  0            999 V2000
    1.4289    1.6500    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
    0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    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    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0500    1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  1  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    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 N   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
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2448   -1.8695    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 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2534    0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  1  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
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 41 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060845

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(NC)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H72N2O15/c1-13-28-39(9,47)34(44)22(4)30(41-51-19-50-15-14-48-11)20(2)18-38(8,46)35(56-37-32(43)26(40-10)16-21(3)52-37)23(5)33(24(6)36(45)54-28)55-29-17-27(49-12)31(42)25(7)53-29/h20-29,31-35,37,40,42-44,46-47H,13-19H2,1-12H3/b41-30+/t20-,21-,22+,23+,24-,25?,26?,27?,28-,29+,31+,32?,33+,34-,35-,37+,38-,39-/m1/s1

> <INCHI_KEY>
CNLGFVKNPSUQIW-AAQJIQLNSA-N

> <FORMULA>
C39H72N2O15

> <MOLECULAR_WEIGHT>
808.9934

> <EXACT_MASS>
808.493269644

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
88.29285873508223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.3363546759999982

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.973618232923236

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.491852622232123

> <JCHEM_PKA_STRONGEST_BASIC>
9.64027196102721

> <JCHEM_POLAR_SURFACE_AREA>
225.67999999999998

> <JCHEM_REFRACTIVITY>
201.30470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060845
     RDKit          3D
N-Monodemethyl roxithromycin
128130  0  0  0  0  0  0  0  0999 V2000
    2.4665   -6.0607   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -5.2933   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -3.8427   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5078   -3.2417    0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -3.0815    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9852    2.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -3.0076    1.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3273   -3.8426   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.6075    1.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7324   -1.5752    1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.5542    0.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6301   -2.8503    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -2.5594    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793   -3.7207    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -3.8785    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961   -1.7742    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9637   -1.3703    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.5655    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    0.6982    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -0.5290    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.4923    1.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4381    0.4245    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.4161    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8370    1.5829    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.8326   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6527    2.8620   -1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.1255   -1.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7158    4.5547    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    4.3669   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.4845   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    3.6425   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    5.0319   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.0580   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.7078   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    0.9974    0.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1562    0.0895    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.0215    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.7416   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.1549   -1.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3792    2.3069   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.3738   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    0.8684   -1.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.0702   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    2.7673   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    3.9794   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    3.9096    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    3.0941    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7197    2.9971    2.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.4253    3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.9745   -2.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6318   -0.8563   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.8355   -1.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7397   -2.2186   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -3.1805   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0176   -2.9873   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -3.9627   -2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -6.2208   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -7.1208   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -5.6743   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -5.7908    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -5.2641    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.7885   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.5475    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -4.1984    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -3.3213   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -4.7532   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.5061   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.5625   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -3.3997    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -3.5089    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -1.9125    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586   -3.0626    3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7578   -4.1086    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -4.7929    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -2.3926   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -2.1870    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.6397   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.3494    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    1.2262   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6544    0.4731    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.8253    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.9626    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.1869    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.1607    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.0342   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.9704   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    4.8147   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    3.8266    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    5.4519    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.9486    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    5.4242   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    4.0597   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    3.8243    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    3.1177   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    5.5217   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    5.0661   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    5.5660   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.4245   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.2726   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.0315    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.8631    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.6467    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    2.8339    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.8213   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    1.9453    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.5114   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    3.2824   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    2.1958   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    2.2665   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    2.1617   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.9668   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    3.5945    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    4.9604    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    2.0499    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    3.4593    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    3.0207    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    1.3599    3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569    2.4019    4.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -1.4863   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.4189   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.1858   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -1.8714   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -1.4041   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -2.8970   -3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -3.4998   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -3.3845    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -1.9026    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -4.0485   -2.1355 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 41 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  6
 54  3  1  0
 20 11  1  0
 33 25  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  6
  7 63  1  1
  8 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  6
 11 68  1  6
 12 69  1  0
 12 70  1  0
 13 71  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  6
 17 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 19 80  1  0
 21 81  1  1
 22 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  6
 25 86  1  6
 27 87  1  6
 28 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  6
 40107  1  0
 40108  1  0
 40109  1  0
 44110  1  0
 44111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
 50119  1  6
 51120  1  0
 51121  1  0
 51122  1  0
 52123  1  1
 53124  1  0
 55125  1  0
 55126  1  0
 55127  1  0
 56128  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.960   3.717   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.668  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.850  -2.577   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.324  -3.490   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.206   0.054   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.483   1.306   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11                                                       
CONECT   21    9   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   25   34                                                  
CONECT   34   33                                                            
CONECT   35   23   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   50                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    3   55   56                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

COMPND    HMDB0060845
HETATM    1  C1  UNL     1       2.466  -6.061  -1.616  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.182  -5.293  -0.364  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.762  -3.843  -0.624  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.508  -3.242   0.569  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.517  -3.082   1.448  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.859  -2.985   2.683  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.899  -3.008   1.130  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.327  -3.843  -0.060  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.491  -1.607   1.001  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.732  -1.575   1.634  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.851  -1.554   0.892  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.630  -2.850   1.205  1.00  0.00           C  
HETATM   13  C10 UNL     1      -6.077  -2.559   1.524  1.00  0.00           C  
HETATM   14  O4  UNL     1      -6.779  -3.721   1.685  1.00  0.00           O  
HETATM   15  C11 UNL     1      -7.409  -3.878   2.902  1.00  0.00           C  
HETATM   16  C12 UNL     1      -6.696  -1.774   0.366  1.00  0.00           C  
HETATM   17  O5  UNL     1      -7.964  -1.370   0.736  1.00  0.00           O  
HETATM   18  C13 UNL     1      -5.803  -0.565   0.196  1.00  0.00           C  
HETATM   19  C14 UNL     1      -6.590   0.698   0.229  1.00  0.00           C  
HETATM   20  O6  UNL     1      -4.761  -0.529   1.143  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.655  -0.492   1.474  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.438   0.425   2.425  1.00  0.00           C  
HETATM   23  C17 UNL     1      -0.040   0.416   0.435  1.00  0.00           C  
HETATM   24  O7  UNL     1      -0.837   1.583   0.302  1.00  0.00           O  
HETATM   25  C18 UNL     1      -1.341   1.833  -0.929  1.00  0.00           C  
HETATM   26  O8  UNL     1      -0.653   2.862  -1.598  1.00  0.00           O  
HETATM   27  C19 UNL     1      -0.990   4.126  -1.258  1.00  0.00           C  
HETATM   28  C20 UNL     1      -0.716   4.555   0.145  1.00  0.00           C  
HETATM   29  C21 UNL     1      -2.454   4.367  -1.600  1.00  0.00           C  
HETATM   30  C22 UNL     1      -3.200   3.484  -0.584  1.00  0.00           C  
HETATM   31  N1  UNL     1      -4.602   3.642  -0.936  1.00  0.00           N  
HETATM   32  C23 UNL     1      -5.020   5.032  -0.797  1.00  0.00           C  
HETATM   33  C24 UNL     1      -2.807   2.058  -0.887  1.00  0.00           C  
HETATM   34  O9  UNL     1      -3.433   1.708  -2.089  1.00  0.00           O  
HETATM   35  C25 UNL     1       1.275   0.997   0.932  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.156   0.090   1.704  1.00  0.00           C  
HETATM   37  O10 UNL     1       0.933   2.021   1.892  1.00  0.00           O  
HETATM   38  C27 UNL     1       2.084   1.742  -0.070  1.00  0.00           C  
HETATM   39  C28 UNL     1       2.387   1.155  -1.372  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.379   2.307  -2.411  1.00  0.00           C  
HETATM   41  C30 UNL     1       3.628   0.374  -1.537  1.00  0.00           C  
HETATM   42  N2  UNL     1       4.746   0.868  -1.163  1.00  0.00           N  
HETATM   43  O11 UNL     1       4.984   2.070  -0.608  1.00  0.00           O  
HETATM   44  C31 UNL     1       6.168   2.767  -1.024  1.00  0.00           C  
HETATM   45  O12 UNL     1       6.316   3.979  -0.401  1.00  0.00           O  
HETATM   46  C32 UNL     1       6.412   3.910   0.988  1.00  0.00           C  
HETATM   47  C33 UNL     1       7.575   3.094   1.443  1.00  0.00           C  
HETATM   48  O13 UNL     1       7.720   2.997   2.809  1.00  0.00           O  
HETATM   49  C34 UNL     1       6.680   2.425   3.491  1.00  0.00           C  
HETATM   50  C35 UNL     1       3.685  -0.975  -2.166  1.00  0.00           C  
HETATM   51  C36 UNL     1       3.632  -0.856  -3.686  1.00  0.00           C  
HETATM   52  C37 UNL     1       2.547  -1.836  -1.756  1.00  0.00           C  
HETATM   53  O14 UNL     1       1.740  -2.219  -2.859  1.00  0.00           O  
HETATM   54  C38 UNL     1       3.048  -3.181  -1.197  1.00  0.00           C  
HETATM   55  C39 UNL     1       4.018  -2.987  -0.080  1.00  0.00           C  
HETATM   56  O15 UNL     1       3.502  -3.963  -2.236  1.00  0.00           O  
HETATM   57  H1  UNL     1       3.548  -6.221  -1.789  1.00  0.00           H  
HETATM   58  H2  UNL     1       2.066  -7.121  -1.504  1.00  0.00           H  
HETATM   59  H3  UNL     1       1.978  -5.674  -2.527  1.00  0.00           H  
HETATM   60  H4  UNL     1       1.398  -5.791   0.220  1.00  0.00           H  
HETATM   61  H5  UNL     1       3.110  -5.264   0.275  1.00  0.00           H  
HETATM   62  H6  UNL     1       1.031  -3.788  -1.428  1.00  0.00           H  
HETATM   63  H7  UNL     1      -1.440  -3.547   1.987  1.00  0.00           H  
HETATM   64  H8  UNL     1      -2.397  -4.198   0.052  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.304  -3.321  -1.013  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.666  -4.753  -0.171  1.00  0.00           H  
HETATM   67  H11 UNL     1      -1.673  -1.506  -0.076  1.00  0.00           H  
HETATM   68  H12 UNL     1      -3.714  -1.563  -0.207  1.00  0.00           H  
HETATM   69  H13 UNL     1      -4.154  -3.400   2.010  1.00  0.00           H  
HETATM   70  H14 UNL     1      -4.660  -3.509   0.291  1.00  0.00           H  
HETATM   71  H15 UNL     1      -6.116  -1.912   2.411  1.00  0.00           H  
HETATM   72  H16 UNL     1      -8.159  -3.063   3.115  1.00  0.00           H  
HETATM   73  H17 UNL     1      -6.758  -4.109   3.751  1.00  0.00           H  
HETATM   74  H18 UNL     1      -8.065  -4.793   2.780  1.00  0.00           H  
HETATM   75  H19 UNL     1      -6.658  -2.393  -0.543  1.00  0.00           H  
HETATM   76  H20 UNL     1      -8.496  -2.187   0.860  1.00  0.00           H  
HETATM   77  H21 UNL     1      -5.276  -0.640  -0.792  1.00  0.00           H  
HETATM   78  H22 UNL     1      -6.205   1.349   1.039  1.00  0.00           H  
HETATM   79  H23 UNL     1      -6.495   1.226  -0.750  1.00  0.00           H  
HETATM   80  H24 UNL     1      -7.654   0.473   0.460  1.00  0.00           H  
HETATM   81  H25 UNL     1       0.208  -0.825   2.104  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.738   0.963   3.129  1.00  0.00           H  
HETATM   83  H27 UNL     1      -1.911   1.187   1.819  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.105  -0.161   3.083  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.004  -0.034  -0.550  1.00  0.00           H  
HETATM   86  H30 UNL     1      -1.149   0.970  -1.606  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.422   4.815  -1.940  1.00  0.00           H  
HETATM   88  H32 UNL     1      -0.962   3.827   0.920  1.00  0.00           H  
HETATM   89  H33 UNL     1      -1.379   5.452   0.333  1.00  0.00           H  
HETATM   90  H34 UNL     1       0.327   4.949   0.229  1.00  0.00           H  
HETATM   91  H35 UNL     1      -2.692   5.424  -1.474  1.00  0.00           H  
HETATM   92  H36 UNL     1      -2.701   4.060  -2.621  1.00  0.00           H  
HETATM   93  H37 UNL     1      -2.957   3.824   0.423  1.00  0.00           H  
HETATM   94  H38 UNL     1      -5.169   3.118  -0.199  1.00  0.00           H  
HETATM   95  H39 UNL     1      -4.791   5.522  -1.773  1.00  0.00           H  
HETATM   96  H40 UNL     1      -6.119   5.066  -0.697  1.00  0.00           H  
HETATM   97  H41 UNL     1      -4.470   5.566  -0.017  1.00  0.00           H  
HETATM   98  H42 UNL     1      -3.285   1.424  -0.114  1.00  0.00           H  
HETATM   99  H43 UNL     1      -4.226   2.273  -2.277  1.00  0.00           H  
HETATM  100  H44 UNL     1       1.877   0.032   2.800  1.00  0.00           H  
HETATM  101  H45 UNL     1       2.421  -0.863   1.281  1.00  0.00           H  
HETATM  102  H46 UNL     1       3.153   0.647   1.777  1.00  0.00           H  
HETATM  103  H47 UNL     1       1.435   2.834   1.757  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.700   2.821  -0.177  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.061   1.945   0.476  1.00  0.00           H  
HETATM  106  H50 UNL     1       1.531   0.511  -1.691  1.00  0.00           H  
HETATM  107  H51 UNL     1       2.232   3.282  -1.896  1.00  0.00           H  
HETATM  108  H52 UNL     1       1.543   2.196  -3.128  1.00  0.00           H  
HETATM  109  H53 UNL     1       3.318   2.267  -3.007  1.00  0.00           H  
HETATM  110  H54 UNL     1       7.074   2.162  -0.932  1.00  0.00           H  
HETATM  111  H55 UNL     1       6.049   2.967  -2.120  1.00  0.00           H  
HETATM  112  H56 UNL     1       5.478   3.595   1.458  1.00  0.00           H  
HETATM  113  H57 UNL     1       6.589   4.960   1.327  1.00  0.00           H  
HETATM  114  H58 UNL     1       7.461   2.050   1.063  1.00  0.00           H  
HETATM  115  H59 UNL     1       8.546   3.459   1.034  1.00  0.00           H  
HETATM  116  H60 UNL     1       5.764   3.021   3.345  1.00  0.00           H  
HETATM  117  H61 UNL     1       6.506   1.360   3.217  1.00  0.00           H  
HETATM  118  H62 UNL     1       6.857   2.402   4.595  1.00  0.00           H  
HETATM  119  H63 UNL     1       4.624  -1.486  -1.853  1.00  0.00           H  
HETATM  120  H64 UNL     1       2.690  -0.419  -4.030  1.00  0.00           H  
HETATM  121  H65 UNL     1       4.457  -0.186  -3.974  1.00  0.00           H  
HETATM  122  H66 UNL     1       3.828  -1.871  -4.101  1.00  0.00           H  
HETATM  123  H67 UNL     1       1.918  -1.404  -0.955  1.00  0.00           H  
HETATM  124  H68 UNL     1       2.196  -2.897  -3.407  1.00  0.00           H  
HETATM  125  H69 UNL     1       4.977  -3.500  -0.348  1.00  0.00           H  
HETATM  126  H70 UNL     1       3.593  -3.385   0.851  1.00  0.00           H  
HETATM  127  H71 UNL     1       4.220  -1.903   0.082  1.00  0.00           H  
HETATM  128  H72 UNL     1       4.495  -4.048  -2.136  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4   54   62
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   63
CONECT    8   64   65   66
CONECT    9   10   21   67
CONECT   10   11
CONECT   11   12   20   68
CONECT   12   13   69   70
CONECT   13   14   16   71
CONECT   14   15
CONECT   15   72   73   74
CONECT   16   17   18   75
CONECT   17   76
CONECT   18   19   20   77
CONECT   19   78   79   80
CONECT   21   22   23   81
CONECT   22   82   83   84
CONECT   23   24   35   85
CONECT   24   25
CONECT   25   26   33   86
CONECT   26   27
CONECT   27   28   29   87
CONECT   28   88   89   90
CONECT   29   30   91   92
CONECT   30   31   33   93
CONECT   31   32   94
CONECT   32   95   96   97
CONECT   33   34   98
CONECT   34   99
CONECT   35   36   37   38
CONECT   36  100  101  102
CONECT   37  103
CONECT   38   39  104  105
CONECT   39   40   41  106
CONECT   40  107  108  109
CONECT   41   42   42   50
CONECT   42   43
CONECT   43   44
CONECT   44   45  110  111
CONECT   45   46
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49
CONECT   49  116  117  118
CONECT   50   51   52  119
CONECT   51  120  121  122
CONECT   52   53   54  123
CONECT   53  124
CONECT   54   55   56
CONECT   55  125  126  127
CONECT   56  128
END

HMDB0060845
     RDKit          3D
N-Monodemethyl roxithromycin
128130  0  0  0  0  0  0  0  0999 V2000
    2.4665   -6.0607   -1.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817   -5.2933   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618   -3.8427   -0.6244 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5078   -3.2417    0.5693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -3.0815    1.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588   -2.9852    2.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989   -3.0076    1.1299 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3273   -3.8426   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.6075    1.0013 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7324   -1.5752    1.6338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8509   -1.5542    0.8919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6301   -2.8503    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774   -2.5594    1.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7793   -3.7207    1.6848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4086   -3.8785    2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6961   -1.7742    0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9637   -1.3703    0.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033   -0.5655    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5896    0.6982    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609   -0.5290    1.1434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -0.4923    1.4735 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4381    0.4245    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    0.4161    0.4346 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8370    1.5829    0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    1.8326   -0.9294 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6527    2.8620   -1.5982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903    4.1255   -1.2576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7158    4.5547    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4538    4.3669   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.4845   -0.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023    3.6425   -0.9364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    5.0319   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069    2.0580   -0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.7078   -2.0893 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754    0.9974    0.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1562    0.0895    1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326    2.0215    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0840    1.7416   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    1.1549   -1.3720 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3792    2.3069   -2.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    0.3738   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    0.8684   -1.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    2.0702   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1675    2.7673   -1.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3163    3.9794   -0.4011 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4119    3.9096    0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    3.0941    1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7197    2.9971    2.8090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803    2.4253    3.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -0.9745   -2.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6318   -0.8563   -3.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5468   -1.8355   -1.7557 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7397   -2.2186   -2.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -3.1805   -1.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0176   -2.9873   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -3.9627   -2.2355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485   -6.2208   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0662   -7.1208   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779   -5.6743   -2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980   -5.7908    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101   -5.2641    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -3.7885   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4396   -3.5475    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3973   -4.1984    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -3.3213   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -4.7532   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -1.5061   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -1.5625   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1541   -3.3997    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -3.5089    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1164   -1.9125    2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1586   -3.0626    3.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7578   -4.1086    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0650   -4.7929    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -2.3926   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4960   -2.1870    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2755   -0.6397   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2051    1.3494    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4953    1.2262   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6544    0.4731    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081   -0.8253    2.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384    0.9626    3.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    1.1869    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -0.1607    3.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -0.0342   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    0.9704   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    4.8147   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    3.8266    0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    5.4519    0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3266    4.9486    0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    5.4242   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    4.0597   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9569    3.8243    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687    3.1177   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    5.5217   -1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1188    5.0661   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704    5.5660   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.4245   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262    2.2726   -2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772    0.0315    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   -0.8631    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1526    0.6467    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4347    2.8339    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7000    2.8213   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    1.9453    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5312    0.5114   -1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2318    3.2824   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    2.1958   -3.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175    2.2665   -3.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0741    2.1617   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0493    2.9668   -2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4778    3.5945    1.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    4.9604    1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4607    2.0499    1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    3.4593    1.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    3.0207    3.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5057    1.3599    3.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8569    2.4019    4.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240   -1.4863   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6899   -0.4189   -4.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569   -0.1858   -3.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -1.8714   -4.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -1.4041   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1961   -2.8970   -3.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9766   -3.4998   -0.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930   -3.3845    0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202   -1.9026    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950   -4.0485   -2.1355 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
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  1  0
 23 35  1  0
 35 36  1  0
 35 37  1  1
 35 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 41 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 54 56  1  6
 54  3  1  0
 20 11  1  0
 33 25  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  6
  7 63  1  1
  8 64  1  0
  8 65  1  0
  8 66  1  0
  9 67  1  6
 11 68  1  6
 12 69  1  0
 12 70  1  0
 13 71  1  0
 15 72  1  0
 15 73  1  0
 15 74  1  0
 16 75  1  6
 17 76  1  0
 18 77  1  0
 19 78  1  0
 19 79  1  0
 19 80  1  0
 21 81  1  1
 22 82  1  0
 22 83  1  0
 22 84  1  0
 23 85  1  6
 25 86  1  6
 27 87  1  6
 28 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 34 99  1  0
 36100  1  0
 36101  1  0
 36102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  6
 40107  1  0
 40108  1  0
 40109  1  0
 44110  1  0
 44111  1  0
 46112  1  0
 46113  1  0
 47114  1  0
 47115  1  0
 49116  1  0
 49117  1  0
 49118  1  0
 50119  1  6
 51120  1  0
 51121  1  0
 51122  1  0
 52123  1  1
 53124  1  0
 55125  1  0
 55126  1  0
 55127  1  0
 56128  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₉H₇₂N₂O₁₅

Average Molecular Weight

808.9934

Monoisotopic Molecular Weight

808.493269644

IUPAC Name

(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-{[(2R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-{[(2S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy}-3,5,7,9,11,13-hexamethyl-10-(2,4,7-trioxa-1-azaoctan-1-ylidene)-1-oxacyclotetradecan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(NC)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O

InChI Identifier

InChI=1S/C39H72N2O15/c1-13-28-39(9,47)34(44)22(4)30(41-51-19-50-15-14-48-11)20(2)18-38(8,46)35(56-37-32(43)26(40-10)16-21(3)52-37)23(5)33(24(6)36(45)54-28)55-29-17-27(49-12)31(42)25(7)53-29/h20-29,31-35,37,40,42-44,46-47H,13-19H2,1-12H3/b41-30+/t20-,21-,22+,23+,24-,25?,26?,27?,28-,29+,31+,32?,33+,34-,35-,37+,38-,39-/m1/s1

InChI Key

CNLGFVKNPSUQIW-AAQJIQLNSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Oxime ether
Acetal
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Oxacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Polyol
Alcohol
Amine
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
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 (HMDB: HMDB0060845)

Organ

Kidney (HMDB: HMDB0060845)
Liver (HMDB: HMDB0060845)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060845)

Cellular substructure

Cytoplasm (HMDB: HMDB0060845)
Membrane (HMDB: HMDB0060845)

Source

Endogenous

Endogenous (HMDB: HMDB0060845)

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
Water Solubility	0.42 g/L	ALOGPS
logP	2.74	ALOGPS
logP	2.34	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.49	ChemAxon
pKa (Strongest Basic)	9.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	225.68 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	201.3 m³·mol⁻¹	ChemAxon
Polarizability	88.29 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]+	274.259	30932474
DeepCCS	[M-H]-	272.557	30932474
DeepCCS	[M-2H]-	306.59	30932474
DeepCCS	[M+Na]+	280.416	30932474
AllCCS	[M+H]+	274.8	32859911
AllCCS	[M+H-H2O]+	274.6	32859911
AllCCS	[M+NH4]+	275.0	32859911
AllCCS	[M+Na]+	275.1	32859911
AllCCS	[M-H]-	272.2	32859911
AllCCS	[M+Na-2H]-	278.6	32859911
AllCCS	[M+HCOO]-	285.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Monodemethyl roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(NC)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	4312.5	Standard polar	33892256
N-Monodemethyl roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(NC)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	4670.2	Standard non polar	33892256
N-Monodemethyl roxithromycin	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)CC(NC)C2O)[C@](C)(O)C[C@@H](C)\C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O	4720.7	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 - N-Monodemethyl roxithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Monodemethyl roxithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Monodemethyl roxithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Monodemethyl roxithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Monodemethyl roxithromycin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Monodemethyl roxithromycin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-19	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 - N-Monodemethyl roxithromycin 10V, Positive-QTOF	splash10-05ot-5100029320-547b49d138b06d8502bf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 20V, Positive-QTOF	splash10-006t-0100094000-a4b1ca495cc61a62f71b	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 40V, Positive-QTOF	splash10-03ka-8100092000-d84163667f862671e2d7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 10V, Negative-QTOF	splash10-08gj-3400015930-b4b08086aa347be002c4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 20V, Negative-QTOF	splash10-000j-4100096300-43d0d3d7a367c739eb78	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 40V, Negative-QTOF	splash10-01ow-6300092000-87b06f939af73ba1e1c7	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 10V, Positive-QTOF	splash10-0a4i-0000001390-42b9e7ceeb62eb08c3bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 20V, Positive-QTOF	splash10-0aos-3600039110-0cfa7b20616d0808ccc7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 40V, Positive-QTOF	splash10-0bwc-8900000000-26b1ef0d4438e80a3300	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 10V, Negative-QTOF	splash10-0a4i-2100002490-c4dedd31ff15de274ea1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 20V, Negative-QTOF	splash10-0a4i-1900000110-47ee5c5de69078065b38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Monodemethyl roxithromycin 40V, Negative-QTOF	splash10-002f-9400000100-9253e5e6b2a4d2cc867c	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769974

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

Not Available

Showing metabocard for N-Monodemethyl roxithromycin (HMDB0060845)

MOL for HMDB0060845 (N-Monodemethyl roxithromycin)

3D MOL for HMDB0060845 (N-Monodemethyl roxithromycin)

3D SDF for HMDB0060845 (N-Monodemethyl roxithromycin)

3D-SDF for HMDB0060845 (N-Monodemethyl roxithromycin)

PDB for HMDB0060845 (N-Monodemethyl roxithromycin)

3D PDB for HMDB0060845 (N-Monodemethyl roxithromycin)

SMILES for HMDB0060845 (N-Monodemethyl roxithromycin)

INCHI for HMDB0060845 (N-Monodemethyl roxithromycin)

Structure for HMDB0060845 (N-Monodemethyl roxithromycin)

3D Structure for HMDB0060845 (N-Monodemethyl roxithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra