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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:52 UTC

HMDB ID

HMDB0015111

Secondary Accession Numbers

HMDB15111

Metabolite Identification

Common Name

Telithromycin

Description

Telithromycin, a semi-synthetic erythromycin derivative, belongs to a new chemical class of antibiotics called ketolides. Ketolides have been recently added to the macrolide-lincosamide-streptogramin class of antibiotics. Similar to the macrolide antibiotics, telithromycin prevents bacterial growth by interfering with bacterial protein synthesis. Telithromycin binds to the 50S subunit of the 70S bacterial ribosome and blocks further peptide elongation. Binding occurs simultaneously at to two domains of 23S RNA of the 50S ribosomal subunit, domain II and V, where older macrolides bind only to one. It is used to treat mild to moderate respiratory infections.

Structure

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

976
  Mrv0541 02231215092D          

 58 62  0  0  1  0            999 V2000
    2.3645   -0.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701   -0.9397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9633    0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    1.5671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3397   -0.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.3550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5550    1.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5757    0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7273    0.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    3.8805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    5.1716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    7.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1881   -0.5764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1937    0.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7742   -1.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5813    1.0907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1993    1.4540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4034    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7854    0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1674    0.5101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8961   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798   -0.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9577   -0.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2291    1.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5494    0.1469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4090    2.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3453    0.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9314   -0.2164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1618   -0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.3030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7217   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687   -2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1562   -1.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438   -0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9258   -1.2316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8728    2.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -1.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7161   -2.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359    3.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3134   -0.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9370    0.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    4.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275    4.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823    5.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319    5.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    6.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    6.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    7.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 41  1  0  0  0  0
 24  3  1  6  0  0  0
 32  3  1  1  0  0  0
 20  4  1  1  0  0  0
  4 46  1  0  0  0  0
  5 32  1  0  0  0  0
  5 43  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  2  0  0  0  0
 35  8  1  6  0  0  0
  9 37  2  0  0  0  0
 10 41  2  0  0  0  0
 16 11  1  6  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 36 12  1  1  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 48  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 52  2  0  0  0  0
 14 53  1  0  0  0  0
 15 56  2  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  1  0  0  0
 18 22  1  0  0  0  0
 18 28  1  6  0  0  0
 19 29  1  1  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 31  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  6  0  0  0
 24 30  1  0  0  0  0
 27 34  1  0  0  0  0
 29 40  1  0  0  0  0
 30 37  1  0  0  0  0
 30 42  1  1  0  0  0
 32 35  1  0  0  0  0
 34 44  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 38 45  1  1  0  0  0
 39 43  1  0  0  0  0
 43 47  1  1  0  0  0
 44 48  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

HMDB0015111
     RDKit          3D
Telithromycin
123127  0  0  0  0  0  0  0  0999 V2000
    0.3470   -2.9329    4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.5487    3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.4420    2.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7304   -1.8032    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.5810    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -2.4706    1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.4628    2.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1567   -0.6330    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.8818    2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.4668    3.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    1.6744    1.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7339    2.6408    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.9531   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3149    1.1830   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.3674   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5892    0.3540   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.7636   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2988   -0.8580   -3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -0.4034   -2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7066   -0.1470   -0.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0201    0.1637   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6124    1.3458   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789    0.0042    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6808    0.8992   -0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6891    1.0427    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.0243   -1.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6966    2.4290   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.2115   -2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.0969   -3.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.4215   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.9277   -0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1626    1.8690    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.0680   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    0.3199   -2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.3201   -0.9541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3027   -2.4036   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.7634    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5541   -1.1387    1.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.1813    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.6015    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.4474   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941   -1.7540   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -0.4917   -1.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    0.2027   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525    1.3067   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355    1.3272   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333    2.3190   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739    2.1470    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213    3.0832    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5364    4.2214    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    4.3820   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    3.4674   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811    0.1718   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.7003    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -1.3899    3.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -2.6356    2.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.3003    1.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9012   -3.6325    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.8768    5.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -3.4167    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -3.5912    4.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.2917    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465   -0.8425    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7401   -0.3517    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3563   -0.6348    3.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -0.6495    1.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918   -1.6468    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5071    0.0955    3.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745    2.3691    0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    3.4313    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    3.2221    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    2.1954    2.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.1254    0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2926   -0.6702   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0138   -1.6825   -1.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2436    0.1898   -4.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3296   -1.3346   -4.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0939   -1.4504   -4.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0759    0.4710   -2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3963   -1.2918   -2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3891   -1.0984   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2233    1.8151    0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    2.1111   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3345    1.1369   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5314   -0.7767    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0984    0.9839    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2413   -0.3346    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    1.8480   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    1.9911    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.9430   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    3.0989   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    2.5135   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.0223   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.5379   -4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -0.5011   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.6840   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.5976    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.6450   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.8184   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    1.3920    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.1521    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.4167   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -3.3020   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

976
  Mrv0541 02231215092D          

 58 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0015111

> <DATABASE_NAME>
hmdb

> <SMILES>
CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1

> <INCHI_KEY>
LJVAJPDWBABPEJ-RMNISARHSA-N

> <FORMULA>
C43H65N5O10

> <MOLECULAR_WEIGHT>
812.0037

> <EXACT_MASS>
811.473143325

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
89.26623157269239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.367185071582691

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.8316960906138

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.838963958185415

> <JCHEM_PKA_STRONGEST_BASIC>
7.654524260411075

> <JCHEM_POLAR_SURFACE_AREA>
171.85000000000002

> <JCHEM_REFRACTIVITY>
214.68349999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
telithromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015111
     RDKit          3D
Telithromycin
123127  0  0  0  0  0  0  0  0999 V2000
    0.3470   -2.9329    4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.5487    3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7304   -1.8032    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.5810    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4219    1.4668    3.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8075   -0.6015    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5364    4.2214    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    4.3820   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8679    2.1111   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.0984    0.9839    1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2413   -0.3346    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8323    1.8480   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9229    1.9911    1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    2.9430   -0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    3.0989   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    2.5135   -2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177    1.0223   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -0.5379   -4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6801   -0.5011   -3.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788   -0.6840   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.5976    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    1.6450   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    2.8184   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585    1.3920    0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227    2.1521    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.4167   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -3.3020   -1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -2.0181   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631   -2.6892   -1.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9732   -2.7989    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.5430   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.4905    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.3688   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.9989    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -2.4098   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -0.9026   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -2.3088   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368   -2.2891   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -0.1034   -3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    1.2471    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571    2.8844    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262    4.9632    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249    3.6496   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257   -0.0833    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -4.3835    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -4.1643    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.5620    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 976                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.414  -1.164   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.531  -1.754   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.865   1.358   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.542   2.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.567  -1.215   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.126   3.392   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.366   0.663   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.836   2.169   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.408   0.141   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.233  -4.327   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.047   1.246   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      20.024   0.002   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.032   7.244   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       2.666   9.654   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -0.276  13.390   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.343   0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.951  -1.076   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.828   0.819   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.045  -2.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.285   2.036   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.705   2.714   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.220   2.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.799   1.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.379   0.952   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.406  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.855   0.271   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.959   2.784   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.922  -0.265   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.654  -3.649   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.988  -0.537   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.628   3.429   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.959   0.274   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.097   4.204   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.584   3.476   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.445   0.680   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.539  -0.404   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.502  -0.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.111  -2.432   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.147  -1.893   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.168  -4.055   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.625  -2.838   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.082  -1.621   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.661  -2.299   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.496   5.013   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.205  -3.516   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.941   2.281   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.270  -3.788   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.120   5.706   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.118  -1.082   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.416   1.491   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.737   8.076   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.225   8.219   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.128   9.566   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.154  10.758   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.366  10.510   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.699  12.198   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.341  11.702   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.796  13.142   0.000  0.00  0.00           C+0
CONECT    1   17   26                                                       
CONECT    2   19   41                                                       
CONECT    3   24   32                                                       
CONECT    4   20   46                                                       
CONECT    5   32   43                                                       
CONECT    6   22                                                            
CONECT    7   26                                                            
CONECT    8   35                                                            
CONECT    9   37                                                            
CONECT   10   41                                                            
CONECT   11   16   26   27                                                  
CONECT   12   36   49   50                                                  
CONECT   13   48   51   52                                                  
CONECT   14   52   53                                                       
CONECT   15   56   58                                                       
CONECT   16   11   17   18                                                  
CONECT   17    1   16   19   25                                             
CONECT   18   16   22   28                                                  
CONECT   19    2   17   29                                                  
CONECT   20    4   23   24   31                                             
CONECT   21   22   23   33                                                  
CONECT   22    6   18   21                                                  
CONECT   23   20   21                                                       
CONECT   24    3   20   30                                                  
CONECT   25   17                                                            
CONECT   26    1    7   11                                                  
CONECT   27   11   34                                                       
CONECT   28   18                                                            
CONECT   29   19   40                                                       
CONECT   30   24   37   42                                                  
CONECT   31   20                                                            
CONECT   32    3    5   35                                                  
CONECT   33   21                                                            
CONECT   34   27   44                                                       
CONECT   35    8   32   36                                                  
CONECT   36   12   35   39                                                  
CONECT   37    9   30   38                                                  
CONECT   38   37   41   45                                                  
CONECT   39   36   43                                                       
CONECT   40   29                                                            
CONECT   41    2   10   38                                                  
CONECT   42   30                                                            
CONECT   43    5   39   47                                                  
CONECT   44   34   48                                                       
CONECT   45   38                                                            
CONECT   46    4                                                            
CONECT   47   43                                                            
CONECT   48   13   44                                                       
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13   53                                                       
CONECT   52   13   14                                                       
CONECT   53   14   51   54                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54   57                                                       
CONECT   56   15   54                                                       
CONECT   57   55   58                                                       
CONECT   58   15   57                                                       
MASTER        0    0    0    0    0    0    0    0   58    0  124    0
END

COMPND    HMDB0015111
HETATM    1  C1  UNL     1       0.347  -2.933   4.143  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.642  -1.549   3.640  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.547  -1.442   2.105  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.730  -1.803   1.785  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.005  -1.581   2.029  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.843  -2.471   1.579  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.634  -0.463   2.745  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.157  -0.633   2.848  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.249   0.882   2.340  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.422   1.467   3.069  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.699   1.674   1.178  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.734   2.641   1.731  1.00  0.00           C  
HETATM   13  C10 UNL     1      -3.104   0.953  -0.041  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.315   1.183  -0.560  1.00  0.00           O  
HETATM   15  C11 UNL     1      -5.327   0.367  -0.727  1.00  0.00           C  
HETATM   16  O5  UNL     1      -5.589   0.354  -2.135  1.00  0.00           O  
HETATM   17  C12 UNL     1      -6.344  -0.764  -2.484  1.00  0.00           C  
HETATM   18  C13 UNL     1      -6.299  -0.858  -3.987  1.00  0.00           C  
HETATM   19  C14 UNL     1      -7.780  -0.403  -2.077  1.00  0.00           C  
HETATM   20  C15 UNL     1      -7.707  -0.147  -0.584  1.00  0.00           C  
HETATM   21  N1  UNL     1      -9.020   0.164  -0.074  1.00  0.00           N  
HETATM   22  C16 UNL     1      -9.612   1.346  -0.599  1.00  0.00           C  
HETATM   23  C17 UNL     1      -9.179   0.004   1.333  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.681   0.899  -0.214  1.00  0.00           C  
HETATM   25  O6  UNL     1      -6.689   1.043   1.146  1.00  0.00           O  
HETATM   26  C19 UNL     1      -1.991   1.024  -1.142  1.00  0.00           C  
HETATM   27  C20 UNL     1      -1.697   2.429  -1.502  1.00  0.00           C  
HETATM   28  O7  UNL     1      -2.377   0.212  -2.170  1.00  0.00           O  
HETATM   29  C21 UNL     1      -1.609   0.097  -3.270  1.00  0.00           C  
HETATM   30  C22 UNL     1      -0.756   0.421  -0.524  1.00  0.00           C  
HETATM   31  C23 UNL     1       0.570   0.928  -0.956  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.163   1.869   0.115  1.00  0.00           C  
HETATM   33  C25 UNL     1       1.553  -0.068  -1.397  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.081   0.320  -2.489  1.00  0.00           O  
HETATM   35  C26 UNL     1       2.070  -1.320  -0.954  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.303  -2.404  -1.720  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.446  -1.763   0.366  1.00  0.00           C  
HETATM   38  N2  UNL     1       3.554  -1.139   1.026  1.00  0.00           N  
HETATM   39  C29 UNL     1       4.483  -0.181   0.609  1.00  0.00           C  
HETATM   40  C30 UNL     1       5.807  -0.602   0.087  1.00  0.00           C  
HETATM   41  C31 UNL     1       5.844  -1.447  -1.122  1.00  0.00           C  
HETATM   42  C32 UNL     1       7.294  -1.754  -1.510  1.00  0.00           C  
HETATM   43  N3  UNL     1       7.997  -0.492  -1.757  1.00  0.00           N  
HETATM   44  C33 UNL     1       8.096   0.203  -2.903  1.00  0.00           C  
HETATM   45  N4  UNL     1       8.853   1.307  -2.645  1.00  0.00           N  
HETATM   46  C34 UNL     1       9.236   1.327  -1.362  1.00  0.00           C  
HETATM   47  C35 UNL     1      10.033   2.319  -0.658  1.00  0.00           C  
HETATM   48  C36 UNL     1      10.374   2.147   0.662  1.00  0.00           C  
HETATM   49  C37 UNL     1      11.121   3.083   1.356  1.00  0.00           C  
HETATM   50  C38 UNL     1      11.536   4.221   0.707  1.00  0.00           C  
HETATM   51  N5  UNL     1      11.202   4.382  -0.575  1.00  0.00           N  
HETATM   52  C39 UNL     1      10.466   3.467  -1.271  1.00  0.00           C  
HETATM   53  C40 UNL     1       8.681   0.172  -0.810  1.00  0.00           C  
HETATM   54  C41 UNL     1       3.524  -1.700   2.360  1.00  0.00           C  
HETATM   55  O9  UNL     1       4.297  -1.390   3.299  1.00  0.00           O  
HETATM   56  O10 UNL     1       2.499  -2.636   2.419  1.00  0.00           O  
HETATM   57  C42 UNL     1       1.525  -2.300   1.395  1.00  0.00           C  
HETATM   58  C43 UNL     1       0.901  -3.633   1.040  1.00  0.00           C  
HETATM   59  H1  UNL     1      -0.100  -2.877   5.166  1.00  0.00           H  
HETATM   60  H2  UNL     1      -0.453  -3.417   3.527  1.00  0.00           H  
HETATM   61  H3  UNL     1       1.221  -3.591   4.115  1.00  0.00           H  
HETATM   62  H4  UNL     1       1.667  -1.292   3.978  1.00  0.00           H  
HETATM   63  H5  UNL     1      -0.046  -0.842   4.134  1.00  0.00           H  
HETATM   64  H6  UNL     1       0.740  -0.352   1.950  1.00  0.00           H  
HETATM   65  H7  UNL     1      -2.356  -0.635   3.838  1.00  0.00           H  
HETATM   66  H8  UNL     1      -4.668  -0.650   1.895  1.00  0.00           H  
HETATM   67  H9  UNL     1      -4.292  -1.647   3.307  1.00  0.00           H  
HETATM   68  H10 UNL     1      -4.507   0.095   3.575  1.00  0.00           H  
HETATM   69  H11 UNL     1      -1.874   2.369   0.852  1.00  0.00           H  
HETATM   70  H12 UNL     1      -3.209   3.431   2.314  1.00  0.00           H  
HETATM   71  H13 UNL     1      -4.181   3.222   0.876  1.00  0.00           H  
HETATM   72  H14 UNL     1      -4.455   2.195   2.407  1.00  0.00           H  
HETATM   73  H15 UNL     1      -3.075  -0.125   0.203  1.00  0.00           H  
HETATM   74  H16 UNL     1      -5.293  -0.670  -0.406  1.00  0.00           H  
HETATM   75  H17 UNL     1      -6.014  -1.683  -1.991  1.00  0.00           H  
HETATM   76  H18 UNL     1      -6.244   0.190  -4.406  1.00  0.00           H  
HETATM   77  H19 UNL     1      -5.330  -1.335  -4.314  1.00  0.00           H  
HETATM   78  H20 UNL     1      -7.094  -1.450  -4.438  1.00  0.00           H  
HETATM   79  H21 UNL     1      -8.076   0.471  -2.668  1.00  0.00           H  
HETATM   80  H22 UNL     1      -8.396  -1.292  -2.234  1.00  0.00           H  
HETATM   81  H23 UNL     1      -7.389  -1.098  -0.109  1.00  0.00           H  
HETATM   82  H24 UNL     1     -10.223   1.815   0.223  1.00  0.00           H  
HETATM   83  H25 UNL     1      -8.868   2.111  -0.874  1.00  0.00           H  
HETATM   84  H26 UNL     1     -10.335   1.137  -1.415  1.00  0.00           H  
HETATM   85  H27 UNL     1      -8.531  -0.777   1.756  1.00  0.00           H  
HETATM   86  H28 UNL     1      -9.098   0.984   1.820  1.00  0.00           H  
HETATM   87  H29 UNL     1     -10.241  -0.335   1.512  1.00  0.00           H  
HETATM   88  H30 UNL     1      -6.832   1.848  -0.770  1.00  0.00           H  
HETATM   89  H31 UNL     1      -6.923   1.991   1.352  1.00  0.00           H  
HETATM   90  H32 UNL     1      -0.935   2.943  -0.882  1.00  0.00           H  
HETATM   91  H33 UNL     1      -2.587   3.099  -1.477  1.00  0.00           H  
HETATM   92  H34 UNL     1      -1.317   2.514  -2.541  1.00  0.00           H  
HETATM   93  H35 UNL     1      -1.418   1.022  -3.860  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.208  -0.538  -4.003  1.00  0.00           H  
HETATM   95  H37 UNL     1      -0.680  -0.501  -3.141  1.00  0.00           H  
HETATM   96  H38 UNL     1      -0.779  -0.684  -0.692  1.00  0.00           H  
HETATM   97  H39 UNL     1      -0.802   0.598   0.575  1.00  0.00           H  
HETATM   98  H40 UNL     1       0.335   1.645  -1.777  1.00  0.00           H  
HETATM   99  H41 UNL     1       1.517   2.818  -0.333  1.00  0.00           H  
HETATM  100  H42 UNL     1       2.059   1.392   0.560  1.00  0.00           H  
HETATM  101  H43 UNL     1       0.423   2.152   0.881  1.00  0.00           H  
HETATM  102  H44 UNL     1       3.082  -1.417  -1.534  1.00  0.00           H  
HETATM  103  H45 UNL     1       1.929  -3.302  -1.919  1.00  0.00           H  
HETATM  104  H46 UNL     1       1.097  -2.018  -2.765  1.00  0.00           H  
HETATM  105  H47 UNL     1       0.363  -2.689  -1.297  1.00  0.00           H  
HETATM  106  H48 UNL     1       2.973  -2.799   0.163  1.00  0.00           H  
HETATM  107  H49 UNL     1       4.079   0.543  -0.157  1.00  0.00           H  
HETATM  108  H50 UNL     1       4.701   0.491   1.494  1.00  0.00           H  
HETATM  109  H51 UNL     1       6.332   0.369  -0.192  1.00  0.00           H  
HETATM  110  H52 UNL     1       6.487  -0.999   0.904  1.00  0.00           H  
HETATM  111  H53 UNL     1       5.304  -2.410  -1.031  1.00  0.00           H  
HETATM  112  H54 UNL     1       5.386  -0.903  -1.973  1.00  0.00           H  
HETATM  113  H55 UNL     1       7.330  -2.309  -2.453  1.00  0.00           H  
HETATM  114  H56 UNL     1       7.837  -2.289  -0.723  1.00  0.00           H  
HETATM  115  H57 UNL     1       7.641  -0.103  -3.829  1.00  0.00           H  
HETATM  116  H58 UNL     1      10.046   1.247   1.175  1.00  0.00           H  
HETATM  117  H59 UNL     1      11.357   2.884   2.398  1.00  0.00           H  
HETATM  118  H60 UNL     1      12.126   4.963   1.254  1.00  0.00           H  
HETATM  119  H61 UNL     1      10.225   3.650  -2.301  1.00  0.00           H  
HETATM  120  H62 UNL     1       8.826  -0.083   0.237  1.00  0.00           H  
HETATM  121  H63 UNL     1       0.975  -4.384   1.886  1.00  0.00           H  
HETATM  122  H64 UNL     1       1.460  -4.164   0.219  1.00  0.00           H  
HETATM  123  H65 UNL     1      -0.180  -3.562   0.860  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   57   64
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   65
CONECT    8   66   67   68
CONECT    9   10   10   11
CONECT   11   12   13   69
CONECT   12   70   71   72
CONECT   13   14   26   73
CONECT   14   15
CONECT   15   16   24   74
CONECT   16   17
CONECT   17   18   19   75
CONECT   18   76   77   78
CONECT   19   20   79   80
CONECT   20   21   24   81
CONECT   21   22   23
CONECT   22   82   83   84
CONECT   23   85   86   87
CONECT   24   25   88
CONECT   25   89
CONECT   26   27   28   30
CONECT   27   90   91   92
CONECT   28   29
CONECT   29   93   94   95
CONECT   30   31   96   97
CONECT   31   32   33   98
CONECT   32   99  100  101
CONECT   33   34   34   35
CONECT   35   36   37  102
CONECT   36  103  104  105
CONECT   37   38   57  106
CONECT   38   39   54
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44   53
CONECT   44   45   45  115
CONECT   45   46
CONECT   46   47   53   53
CONECT   47   48   48   52
CONECT   48   49  116
CONECT   49   50   50  117
CONECT   50   51  118
CONECT   51   52   52
CONECT   52  119
CONECT   53  120
CONECT   54   55   55   56
CONECT   56   57
CONECT   57   58
CONECT   58  121  122  123
END

HMDB0015111
     RDKit          3D
Telithromycin
123127  0  0  0  0  0  0  0  0999 V2000
    0.3470   -2.9329    4.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -1.5487    3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.4420    2.1047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7304   -1.8032    1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.5810    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -2.4706    1.5792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6340   -0.4628    2.7447 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1567   -0.6330    2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495    0.8818    2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    1.4668    3.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    1.6744    1.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7339    2.6408    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    0.9531   -0.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3149    1.1830   -0.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.3674   -0.7269 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5892    0.3540   -2.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -0.7636   -2.4837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2988   -0.8580   -3.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7797   -0.4034   -2.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7066   -0.1470   -0.5837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0201    0.1637   -0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6124    1.3458   -0.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1789    0.0042    1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6808    0.8992   -0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6891    1.0427    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9913    1.0243   -1.1422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6966    2.4290   -1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.2115   -2.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.0969   -3.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564    0.4215   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5696    0.9277   -0.9558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1626    1.8690    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -0.0680   -1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    0.3199   -2.4889 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.3201   -0.9541 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3027   -2.4036   -1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.7634    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5541   -1.1387    1.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -0.1813    0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -0.6015    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -1.4474   -1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2941   -1.7540   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9972   -0.4917   -1.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0959    0.2027   -2.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8525    1.3067   -2.6448 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2355    1.3272   -1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0333    2.3190   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3739    2.1470    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1213    3.0832    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5364    4.2214    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2017    4.3820   -0.5751 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4662    3.4674   -1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6811    0.1718   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.7003    2.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968   -1.3899    3.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -2.6356    2.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -2.3003    1.3951 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9012   -3.6325    1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0999   -2.8768    5.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4530   -3.4167    3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -3.5912    4.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666   -1.2917    3.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7401   -0.3517    1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9732   -2.7989    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0785    0.5430   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010    0.4905    1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3316    0.3688   -0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.9989    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039   -2.4098   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3856   -0.9026   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3304   -2.3088   -2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8368   -2.2891   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405   -0.1034   -3.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0455    1.2471    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3571    2.8844    2.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1262    4.9632    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249    3.6496   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8257   -0.0833    0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750   -4.3835    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -4.1643    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1799   -3.5620    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ketek	MeSH

Chemical Formula

C₄₃H₆₅N₅O₁₀

Average Molecular Weight

812.0037

Monoisotopic Molecular Weight

811.473143325

IUPAC Name

(3aR,4S,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-{4-[4-(pyridin-3-yl)-1H-imidazol-1-yl]butyl}-tetradecahydro-1H-oxacyclotetradeca[4,3-d][1,3]oxazole-2,6,8,14-tetrone

Traditional Name

telithromycin

CAS Registry Number

191114-48-4

SMILES

CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC

InChI Identifier

InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42-,43+/m1/s1

InChI Key

LJVAJPDWBABPEJ-RMNISARHSA-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
N-substituted imidazole
Oxane
Oxazolidinone
Pyridine
1,3-dicarbonyl compound
Oxazolidine
Azole
Heteroaromatic compound
Carbamic acid ester
Imidazole
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Carbonic acid derivative
Amino acid or derivatives
Carboxylic acid ester
Cyclic ketone
Ketone
1,2-aminoalcohol
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Alcohol
Amine
Organopnictogen compound
Organic oxide
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015111)
Membrane (HMDB: HMDB0015111)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Telithromycin Action Pathway (PathBank: SMP0000252)
Telithromycin Pathway (HMDB: HMDB0015111)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	176 - 188 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.028 g/L	Not Available
LogP	3	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	4	ALOGPS
logP	5.37	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	171.85 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	214.68 m³·mol⁻¹	ChemAxon
Polarizability	89.27 Å³	ChemAxon
Number of Rings	5	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-2H]-	309.716	30932474
DeepCCS	[M+Na]+	283.735	30932474
AllCCS	[M+H]+	278.6	32859911
AllCCS	[M+H-H2O]+	278.2	32859911
AllCCS	[M+NH4]+	278.8	32859911
AllCCS	[M+Na]+	278.9	32859911
AllCCS	[M-H]-	250.6	32859911
AllCCS	[M+Na-2H]-	256.8	32859911
AllCCS	[M+HCOO]-	263.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Telithromycin	CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC	4959.7	Standard polar	33892256
Telithromycin	CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC	5068.8	Standard non polar	33892256
Telithromycin	CC[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCN3C=NC(=C3)C3=CC=CN=C3)C(=O)O[C@@]12C)OC	5672.0	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 - Telithromycin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telithromycin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telithromycin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telithromycin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Telithromycin GC-MS (TMS_1_5) - 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 - Telithromycin 10V, Positive-QTOF	splash10-0bti-0110009330-a597d6786f2ec155d709	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 20V, Positive-QTOF	splash10-0a4r-2311119000-a3fc63423a63d99a5fb7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 40V, Positive-QTOF	splash10-0udj-5692335100-c9dcfe66d206e059a42a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 10V, Negative-QTOF	splash10-0ik9-0912217680-c23ce8bf8a7dc6585c65	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 20V, Negative-QTOF	splash10-0f6x-0913128500-dfbbb5029daf5212939d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 40V, Negative-QTOF	splash10-0ktf-7812694000-d210db4913a3e8fedd3d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 10V, Negative-QTOF	splash10-03di-0100001190-101d9f97452eadd98caa	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 20V, Negative-QTOF	splash10-074i-2400009320-dd1ca952f0b45c335762	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 40V, Negative-QTOF	splash10-002f-2900002100-7a252e17a6b4beea42fb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 10V, Positive-QTOF	splash10-03di-0110001390-4bf88a3178c537fe09a1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 20V, Positive-QTOF	splash10-08gi-1900002750-173fb451507d24f93587	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Telithromycin 40V, Positive-QTOF	splash10-06r2-3910001000-6b208b50ef647efcc9fc	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Telithromycin Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00976	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00976	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

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

26329513

KEGG Compound ID

C12009

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Telithromycin

METLIN ID

Not Available

PubChem Compound

70789201

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

Clay KD, Hanson JS, Pope SD, Rissmiller RW, Purdum PP 3rd, Banks PM: Brief communication: severe hepatotoxicity of telithromycin: three case reports and literature review. Ann Intern Med. 2006 Mar 21;144(6):415-20. Epub 2006 Feb 15. [PubMed:16481451 ]

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Bearden DT, Neuhauser MM, Garey KW: Telithromycin: an oral ketolide for respiratory infections. Pharmacotherapy. 2001 Oct;21(10):1204-22. [PubMed:11601667 ]
Zhanel GG, Walters M, Noreddin A, Vercaigne LM, Wierzbowski A, Embil JM, Gin AS, Douthwaite S, Hoban DJ: The ketolides: a critical review. Drugs. 2002;62(12):1771-804. [PubMed:12149046 ]
Reed M, Wall GC, Shah NP, Heun JM, Hicklin GA: Verapamil toxicity resulting from a probable interaction with telithromycin. Ann Pharmacother. 2005 Feb;39(2):357-60. Epub 2004 Dec 14. [PubMed:15598962 ]
Shi J, Chapel S, Montay G, Hardy P, Barrett JS, Sica D, Swan SK, Noveck R, Leroy B, Bhargava VO: Effect of ketoconazole on the pharmacokinetics and safety of telithromycin and clarithromycin in older subjects with renal impairment. Int J Clin Pharmacol Ther. 2005 Mar;43(3):123-33. [PubMed:15792396 ]
Nguyen M, Chung EP: Telithromycin: the first ketolide antimicrobial. Clin Ther. 2005 Aug;27(8):1144-63. [PubMed:16199242 ]
Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

3. Cytochrome P450 3A5

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A5
Uniprot ID:: P20815
Molecular weight:: 57108.065

Enzyme Details

4. Cytochrome P450 3A7

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP3A7
Uniprot ID:: P24462
Molecular weight:: 57525.03

Enzyme Details

5. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Showing metabocard for Telithromycin (HMDB0015111)

MOL for HMDB0015111 (Telithromycin)

3D MOL for HMDB0015111 (Telithromycin)

3D SDF for HMDB0015111 (Telithromycin)

3D-SDF for HMDB0015111 (Telithromycin)

PDB for HMDB0015111 (Telithromycin)

3D PDB for HMDB0015111 (Telithromycin)

SMILES for HMDB0015111 (Telithromycin)

INCHI for HMDB0015111 (Telithromycin)

Structure for HMDB0015111 (Telithromycin)

3D Structure for HMDB0015111 (Telithromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References

References