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

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:42 UTC

HMDB ID

HMDB0014700

Secondary Accession Numbers

HMDB14700

Metabolite Identification

Common Name

Tigecycline

Description

Tigecycline, also known as way-gar-936 or GAR 936, belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups. Tigecycline is a drug which is used for the treatment of infections caused by susceptible strains of the designated microorganisms in the following conditions: complicated skin and skin structure infections caused by escherichia coli, enterococcus faecalis (vancomycin-susceptible isolates only), staphylococcus aureus (methicillin-susceptible and -resistant isolates), streptococcus agalactiae, streptococcus anginosus grp (includes s. anginosus, s. intermedius, and s. constellatus), streptococcus pyogenes and bacteroides fragilis. complicated intra-abdominal infections caused by citrobacter freundii, enterobacter cloacae, escherichia coli, klebsiella oxytoca, klebsiella pneumoniae, enterococcus faecalis (vancomycin-susceptible isolates only), staphylococcus aureus (methicillin-susceptible isolates only), streptococcus anginosus grp (includes s. anginosus, s. intermedius, and s. constellatus), bacteroides fragilis, bacteroides thetaiotaomicron, bacteroides uniformis, bacteroides vulgatus, clostridium perfringens, and peptostreptococcus micros. In humans, tigecycline is involved in the tigecycline action pathway. Tigecycline is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Tigecycline.

Structure

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

 
  Mrv0541 02231214462D          
 
 44 47  0  0  1  0            999 V2000
   13.2848  -10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019  -11.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019   -9.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7150  -10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4253  -11.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4323   -9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460  -10.3537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1799  -11.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8486  -11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8634   -9.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5692  -10.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5574  -11.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2650  -11.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9843  -11.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9962  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2886   -9.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5693  -11.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578  -11.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1425  -11.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268  -11.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7115  -11.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573  -10.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175   -9.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7232  -12.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153  -11.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3005   -9.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0218   -8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5951   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4237  -12.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8424  -12.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2532  -12.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0038  -12.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956  -11.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895  -12.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151  -12.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5495  -12.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620   -9.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1389   -9.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -9.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469   -8.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159   -8.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  2  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 20 24  2  0  0  0  0
 10 11  2  0  0  0  0
 17 25  1  0  0  0  0
 11 14  1  0  0  0  0
 16 26  1  0  0  0  0
 13 12  1  0  0  0  0
 26 27  2  0  0  0  0
 12  9  1  0  0  0  0
 26 28  1  0  0  0  0
  2  3  1  0  0  0  0
 18 29  1  6  0  0  0
  3  6  2  0  0  0  0
 29 30  1  0  0  0  0
  5  6  1  0  0  0  0
 29 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7 32  2  0  0  0  0
  7 10  1  0  0  0  0
 11 33  1  0  0  0  0
  9  8  1  0  0  0  0
 15 34  2  0  0  0  0
 13 14  1  0  0  0  0
  3 35  1  0  0  0  0
 14 15  1  0  0  0  0
 23 36  1  0  0  0  0
 15 16  1  0  0  0  0
 23 37  1  0  0  0  0
 16 17  2  0  0  0  0
 23 38  1  0  0  0  0
 17 18  1  0  0  0  0
 14 39  1  6  0  0  0
 18 13  1  0  0  0  0
 13 40  1  6  0  0  0
  8  5  1  0  0  0  0
  9 41  1  6  0  0  0
  4 42  1  0  0  0  0
  2 19  1  0  0  0  0
 42 43  1  0  0  0  0
  5  4  2  0  0  0  0
 42 44  1  0  0  0  0
M  END

HMDB0014700
     RDKit          3D
Tigecycline
 81 84  0  0  0  0  0  0  0  0999 V2000
    0.0031   -3.7411   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -2.7509   -2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -2.9175   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.6600   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -1.5420   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.5151    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.3591    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -1.2253    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -2.3125   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -1.0083    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    0.2648    1.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    1.3022    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.6617   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    1.0462    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    2.6015    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.4323    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.4830    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.2878   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.7305   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.8898   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    0.3397   -1.6987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3169   -0.1095   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.4081   -1.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3729   -0.3717    0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6783   -1.7533    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -2.0604   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -2.5236    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.2270    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.6260    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509    1.5064    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    2.0269    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    3.3904    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.2820    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    2.3745    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    3.4950    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.8611   -0.7043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1343    2.5526   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.9335   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.7610    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.2239   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    1.3167    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    2.2843    0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -4.7714   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -3.6460   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -3.5956   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -3.4424   -4.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -1.9032   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -3.4999   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.3225   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.4884    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -1.8188    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.1912    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    0.5622    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    2.1653    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.8105   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    2.3717   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746    0.7211    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    2.0017    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    0.3020   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    3.2458    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.3502    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    3.1076    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.7562    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.2267   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.7061   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.9243   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.2271   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.2080   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.4091   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.3019    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -1.4349    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -3.1107   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -2.1011   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -2.9224    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -3.4330    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -1.9928    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.6062    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    3.7366    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    4.0735    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    3.4844   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    2.5692    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 19  4  1  0
 40 21  1  0
 41 18  1  0
 36 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  1
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 37 80  1  0
 39 81  1  0
M  END

 
  Mrv0541 02231214462D          
 
 44 47  0  0  1  0            999 V2000
   13.2848  -10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2848  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019  -11.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0019   -9.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7150  -10.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4253  -11.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4323   -9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1460  -10.3537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1799  -11.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8486  -11.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8634   -9.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5692  -10.3666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5574  -11.1897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2650  -11.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9843  -11.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9962  -10.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2886   -9.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5693  -11.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8578  -11.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1425  -11.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4268  -11.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7115  -11.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8573  -10.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7175   -9.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6938  -11.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7232  -12.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4153  -11.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3005   -9.1376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0218   -8.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5951   -8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4237  -12.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8424  -12.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2532  -12.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0038  -12.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9956  -11.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2895  -12.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1151  -12.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5495  -12.0112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620   -9.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1389   -9.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0354   -9.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469   -8.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3159   -8.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
  4  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1  2  2  0  0  0  0
 22 23  1  0  0  0  0
  9 10  1  0  0  0  0
 20 24  2  0  0  0  0
 10 11  2  0  0  0  0
 17 25  1  0  0  0  0
 11 14  1  0  0  0  0
 16 26  1  0  0  0  0
 13 12  1  0  0  0  0
 26 27  2  0  0  0  0
 12  9  1  0  0  0  0
 26 28  1  0  0  0  0
  2  3  1  0  0  0  0
 18 29  1  6  0  0  0
  3  6  2  0  0  0  0
 29 30  1  0  0  0  0
  5  6  1  0  0  0  0
 29 31  1  0  0  0  0
  6  7  1  0  0  0  0
  7 32  2  0  0  0  0
  7 10  1  0  0  0  0
 11 33  1  0  0  0  0
  9  8  1  0  0  0  0
 15 34  2  0  0  0  0
 13 14  1  0  0  0  0
  3 35  1  0  0  0  0
 14 15  1  0  0  0  0
 23 36  1  0  0  0  0
 15 16  1  0  0  0  0
 23 37  1  0  0  0  0
 16 17  2  0  0  0  0
 23 38  1  0  0  0  0
 17 18  1  0  0  0  0
 14 39  1  6  0  0  0
 18 13  1  0  0  0  0
 13 40  1  6  0  0  0
  8  5  1  0  0  0  0
  9 41  1  6  0  0  0
  4 42  1  0  0  0  0
  2 19  1  0  0  0  0
 42 43  1  0  0  0  0
  5  4  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014700

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

> <INCHI_KEY>
FPZLLRFZJZRHSY-HJYUBDRYSA-N

> <FORMULA>
C29H39N5O8

> <MOLECULAR_WEIGHT>
585.6487

> <EXACT_MASS>
585.279863249

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
61.77099990875321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-5.147120985493273

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.017413502398503

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.25205672085714514

> <JCHEM_PKA_STRONGEST_BASIC>
8.761190986995604

> <JCHEM_POLAR_SURFACE_AREA>
205.75999999999996

> <JCHEM_REFRACTIVITY>
159.34309999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014700
     RDKit          3D
Tigecycline
 81 84  0  0  0  0  0  0  0  0999 V2000
    0.0031   -3.7411   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -2.7509   -2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -2.9175   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.6600   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -1.5420   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.5151    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.3591    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -1.2253    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -2.3125   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -1.0083    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    0.2648    1.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    1.3022    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.6617   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    1.0462    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    2.6015    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.4323    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.4830    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.2878   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.7305   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.8898   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    0.3397   -1.6987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3169   -0.1095   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.4081   -1.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3729   -0.3717    0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6783   -1.7533    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -2.0604   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -2.5236    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.2270    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.6260    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509    1.5064    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    2.0269    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    3.3904    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.2820    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    2.3745    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    3.4950    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.8611   -0.7043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1343    2.5526   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.9335   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.7610    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.2239   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    1.3167    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    2.2843    0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -4.7714   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -3.6460   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -3.5956   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -3.4424   -4.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -1.9032   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -3.4999   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.3225   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.4884    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -1.8188    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.1912    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    0.5622    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    2.1653    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.8105   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    2.3717   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746    0.7211    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    2.0017    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    0.3020   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    3.2458    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.3502    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    3.1076    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.7562    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.2267   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.7061   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.9243   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.2271   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.2080   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.4091   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.3019    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -1.4349    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -3.1107   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -2.1011   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -2.9224    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -3.4330    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -1.9928    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.6062    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    3.7366    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    4.0735    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    3.4844   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    2.5692    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 19  4  1  0
 40 21  1  0
 41 18  1  0
 36 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  1
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 37 80  1  0
 39 81  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      24.798 -19.316   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.798 -20.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.137 -21.623   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.137 -18.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.468 -19.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.462 -20.857   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.794 -21.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.807 -18.547   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.139 -19.327   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.202 -20.864   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.451 -21.641   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.478 -18.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.796 -19.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.774 -20.887   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.095 -21.671   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.437 -20.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.460 -19.389   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      34.139 -18.598   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      23.463 -21.624   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      22.135 -20.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.799 -21.625   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      19.463 -20.859   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.128 -21.627   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      22.134 -19.317   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      36.806 -18.634   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      36.762 -21.711   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      36.817 -23.252   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      38.109 -20.964   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      34.161 -17.057   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      35.507 -16.309   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      32.844 -16.271   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      28.791 -23.170   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      31.439 -23.182   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      34.073 -23.212   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      26.140 -23.164   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.792 -20.861   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.340 -22.955   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.882 -22.955   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      32.759 -22.421   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      32.782 -17.806   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      30.126 -17.782   0.000  0.00  0.00           H+0
HETATM   42  N   UNK     0      26.199 -17.000   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      27.528 -16.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.856 -16.246   0.000  0.00  0.00           C+0
CONECT    1    4    2                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    6   35                                                  
CONECT    4    1   42    5                                                  
CONECT    5    6    8    4                                                  
CONECT    6    3    5    7                                                  
CONECT    7    6   32   10                                                  
CONECT    8    9    5                                                       
CONECT    9   10   12    8   41                                             
CONECT   10    9   11    7                                                  
CONECT   11   10   14   33                                                  
CONECT   12   13    9                                                       
CONECT   13   12   14   18   40                                             
CONECT   14   11   13   15   39                                             
CONECT   15   34   14   16                                                  
CONECT   16   26   15   17                                                  
CONECT   17   25   16   18                                                  
CONECT   18   29   17   13                                                  
CONECT   19   20    2                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   36   37   38                                             
CONECT   24   20                                                            
CONECT   25   17                                                            
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   18   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    7                                                            
CONECT   33   11                                                            
CONECT   34   15                                                            
CONECT   35    3                                                            
CONECT   36   23                                                            
CONECT   37   23                                                            
CONECT   38   23                                                            
CONECT   39   14                                                            
CONECT   40   13                                                            
CONECT   41    9                                                            
CONECT   42    4   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

COMPND    HMDB0014700
HETATM    1  C1  UNL     1       0.003  -3.741  -1.790  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.989  -2.751  -2.148  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.700  -2.917  -3.403  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.240  -1.660  -1.295  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.507  -1.542  -0.709  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.832  -0.515   0.133  1.00  0.00           C  
HETATM    7  N2  UNL     1       4.091  -0.359   0.729  1.00  0.00           N  
HETATM    8  C6  UNL     1       5.187  -1.225   0.648  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.059  -2.312  -0.021  1.00  0.00           O  
HETATM   10  C7  UNL     1       6.506  -1.008   1.285  1.00  0.00           C  
HETATM   11  N3  UNL     1       6.677   0.265   1.862  1.00  0.00           N  
HETATM   12  C8  UNL     1       7.072   1.302   0.976  1.00  0.00           C  
HETATM   13  C9  UNL     1       6.217   1.662  -0.169  1.00  0.00           C  
HETATM   14  C10 UNL     1       8.513   1.046   0.481  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.201   2.601   1.825  1.00  0.00           C  
HETATM   16  C12 UNL     1       1.843   0.432   0.397  1.00  0.00           C  
HETATM   17  O2  UNL     1       2.093   1.483   1.227  1.00  0.00           O  
HETATM   18  C13 UNL     1       0.583   0.288  -0.204  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.262  -0.731  -1.038  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.043  -0.890  -1.648  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.921   0.340  -1.699  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.317  -0.109  -1.969  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.365   0.408  -1.041  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.373  -0.372   0.226  1.00  0.00           C  
HETATM   25  N4  UNL     1      -4.678  -1.753   0.082  1.00  0.00           N  
HETATM   26  C20 UNL     1      -5.972  -2.060  -0.428  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.426  -2.524   1.263  1.00  0.00           C  
HETATM   28  C22 UNL     1      -5.290   0.227   1.251  1.00  0.00           C  
HETATM   29  O3  UNL     1      -5.746  -0.626   2.254  1.00  0.00           O  
HETATM   30  C23 UNL     1      -5.651   1.506   1.207  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.546   2.027   2.234  1.00  0.00           C  
HETATM   32  N5  UNL     1      -6.929   3.390   2.186  1.00  0.00           N  
HETATM   33  O4  UNL     1      -6.972   1.282   3.150  1.00  0.00           O  
HETATM   34  C25 UNL     1      -5.157   2.375   0.147  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.691   3.495   0.025  1.00  0.00           O  
HETATM   36  C26 UNL     1      -4.059   1.861  -0.704  1.00  0.00           C  
HETATM   37  O6  UNL     1      -4.134   2.553  -1.913  1.00  0.00           O  
HETATM   38  C27 UNL     1      -2.739   1.934  -0.076  1.00  0.00           C  
HETATM   39  O7  UNL     1      -2.502   2.761   1.038  1.00  0.00           O  
HETATM   40  C28 UNL     1      -1.736   1.224  -0.538  1.00  0.00           C  
HETATM   41  C29 UNL     1      -0.399   1.317   0.091  1.00  0.00           C  
HETATM   42  O8  UNL     1      -0.173   2.284   0.853  1.00  0.00           O  
HETATM   43  H1  UNL     1       0.421  -4.771  -1.876  1.00  0.00           H  
HETATM   44  H2  UNL     1      -0.313  -3.646  -0.727  1.00  0.00           H  
HETATM   45  H3  UNL     1      -0.885  -3.596  -2.414  1.00  0.00           H  
HETATM   46  H4  UNL     1       1.041  -3.442  -4.122  1.00  0.00           H  
HETATM   47  H5  UNL     1       1.913  -1.903  -3.850  1.00  0.00           H  
HETATM   48  H6  UNL     1       2.620  -3.500  -3.270  1.00  0.00           H  
HETATM   49  H7  UNL     1       3.203  -2.322  -0.981  1.00  0.00           H  
HETATM   50  H8  UNL     1       4.239   0.488   1.346  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.621  -1.819   2.057  1.00  0.00           H  
HETATM   52  H10 UNL     1       7.274  -1.191   0.486  1.00  0.00           H  
HETATM   53  H11 UNL     1       5.903   0.562   2.474  1.00  0.00           H  
HETATM   54  H12 UNL     1       5.284   2.165   0.146  1.00  0.00           H  
HETATM   55  H13 UNL     1       5.961   0.811  -0.835  1.00  0.00           H  
HETATM   56  H14 UNL     1       6.811   2.372  -0.827  1.00  0.00           H  
HETATM   57  H15 UNL     1       9.075   0.721   1.370  1.00  0.00           H  
HETATM   58  H16 UNL     1       8.908   2.002   0.086  1.00  0.00           H  
HETATM   59  H17 UNL     1       8.513   0.302  -0.327  1.00  0.00           H  
HETATM   60  H18 UNL     1       7.986   3.246   1.354  1.00  0.00           H  
HETATM   61  H19 UNL     1       7.533   2.350   2.843  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.224   3.108   1.771  1.00  0.00           H  
HETATM   63  H21 UNL     1       2.881   1.756   1.733  1.00  0.00           H  
HETATM   64  H22 UNL     1      -0.886  -1.227  -2.714  1.00  0.00           H  
HETATM   65  H23 UNL     1      -1.633  -1.706  -1.156  1.00  0.00           H  
HETATM   66  H24 UNL     1      -1.529   0.924  -2.596  1.00  0.00           H  
HETATM   67  H25 UNL     1      -3.336  -1.227  -2.041  1.00  0.00           H  
HETATM   68  H26 UNL     1      -3.576   0.208  -3.029  1.00  0.00           H  
HETATM   69  H27 UNL     1      -5.333   0.409  -1.579  1.00  0.00           H  
HETATM   70  H28 UNL     1      -3.350  -0.302   0.670  1.00  0.00           H  
HETATM   71  H29 UNL     1      -6.783  -1.435   0.018  1.00  0.00           H  
HETATM   72  H30 UNL     1      -6.220  -3.111  -0.091  1.00  0.00           H  
HETATM   73  H31 UNL     1      -6.044  -2.101  -1.534  1.00  0.00           H  
HETATM   74  H32 UNL     1      -5.340  -2.922   1.743  1.00  0.00           H  
HETATM   75  H33 UNL     1      -3.853  -3.433   0.945  1.00  0.00           H  
HETATM   76  H34 UNL     1      -3.766  -1.993   1.996  1.00  0.00           H  
HETATM   77  H35 UNL     1      -5.398  -0.606   3.191  1.00  0.00           H  
HETATM   78  H36 UNL     1      -7.684   3.737   1.564  1.00  0.00           H  
HETATM   79  H37 UNL     1      -6.440   4.073   2.793  1.00  0.00           H  
HETATM   80  H38 UNL     1      -3.860   3.484  -1.758  1.00  0.00           H  
HETATM   81  H39 UNL     1      -2.936   2.569   1.934  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4
CONECT    3   46   47   48
CONECT    4    5    5   19
CONECT    5    6   49
CONECT    6    7   16   16
CONECT    7    8   50
CONECT    8    9    9   10
CONECT   10   11   51   52
CONECT   11   12   53
CONECT   12   13   14   15
CONECT   13   54   55   56
CONECT   14   57   58   59
CONECT   15   60   61   62
CONECT   16   17   18
CONECT   17   63
CONECT   18   19   19   41
CONECT   19   20
CONECT   20   21   64   65
CONECT   21   22   40   66
CONECT   22   23   67   68
CONECT   23   24   36   69
CONECT   24   25   28   70
CONECT   25   26   27
CONECT   26   71   72   73
CONECT   27   74   75   76
CONECT   28   29   30   30
CONECT   29   77
CONECT   30   31   34
CONECT   31   32   33   33
CONECT   32   78   79
CONECT   34   35   35   36
CONECT   36   37   38
CONECT   37   80
CONECT   38   39   40   40
CONECT   39   81
CONECT   40   41
CONECT   41   42   42
END

HMDB0014700
     RDKit          3D
Tigecycline
 81 84  0  0  0  0  0  0  0  0999 V2000
    0.0031   -3.7411   -1.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -2.7509   -2.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004   -2.9175   -3.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399   -1.6600   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -1.5420   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8318   -0.5151    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.3591    0.7295 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -1.2253    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592   -2.3125   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -1.0083    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6767    0.2648    1.8621 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0717    1.3022    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.6617   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    1.0462    0.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    2.6015    1.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.4323    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    1.4830    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.2878   -0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2619   -0.7305   -1.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.8898   -1.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    0.3397   -1.6987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3169   -0.1095   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3649    0.4081   -1.0412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3729   -0.3717    0.2257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6783   -1.7533    0.0817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9723   -2.0604   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258   -2.5236    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    0.2270    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460   -0.6260    2.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6509    1.5064    1.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5457    2.0269    2.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9294    3.3904    2.1857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9721    1.2820    3.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1571    2.3745    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6908    3.4950    0.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0592    1.8611   -0.7043 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1343    2.5526   -1.9132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395    1.9335   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5023    2.7610    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    1.2239   -0.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987    1.3167    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1728    2.2843    0.8526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212   -4.7714   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -3.6460   -0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853   -3.5956   -2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -3.4424   -4.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -1.9032   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196   -3.4999   -3.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -2.3225   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2386    0.4884    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -1.8188    2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -1.1912    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9025    0.5622    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    2.1653    0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9614    0.8105   -0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107    2.3717   -0.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0746    0.7211    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9080    2.0017    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5132    0.3020   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9857    3.2458    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5334    2.3502    2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    3.1076    1.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8805    1.7562    1.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -1.2267   -2.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6331   -1.7061   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    0.9243   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3361   -1.2271   -2.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5759    0.2080   -3.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3325    0.4091   -1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -0.3019    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -1.4349    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2204   -3.1107   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0441   -2.1011   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3401   -2.9224    1.7431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -3.4330    0.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7657   -1.9928    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -0.6062    3.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6838    3.7366    1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4402    4.0735    2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8602    3.4844   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9359    2.5692    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  6 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 24 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  6
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  2  0
 19  4  1  0
 40 21  1  0
 41 18  1  0
 36 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  3 47  1  0
  3 48  1  0
  5 49  1  0
  7 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  6
 22 67  1  0
 22 68  1  0
 23 69  1  6
 24 70  1  1
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
 29 77  1  0
 32 78  1  0
 32 79  1  0
 37 80  1  0
 39 81  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(4S,4AS,5ar,12as)-9-(2-(tert-butylamino)acetamido)-4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide	ChEBI
GAR 936	Kegg
WAY-gar-936	Kegg
Tygacil	Kegg
ABBR TGC	Kegg
GAR-936	HMDB
GAR-936,tigecycline	HMDB

Chemical Formula

C₂₉H₃₉N₅O₈

Average Molecular Weight

585.6487

Monoisotopic Molecular Weight

585.279863249

IUPAC Name

(4S,4aS,5aR,12aS)-9-[2-(tert-butylamino)acetamido]-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide

Traditional Name

tigecycline

CAS Registry Number

220620-09-7

SMILES

[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C

InChI Identifier

InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36,38-39,42H,8-9,11H2,1-7H3,(H2,30,41)(H,32,35)/t12-,14-,21-,29-/m0/s1

InChI Key

FPZLLRFZJZRHSY-HJYUBDRYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracyclines. These are polyketides having an octahydrotetracene-2-carboxamide skeleton, substituted with many hydroxy and other groups.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tetracyclines

Sub Class

Not Available

Direct Parent

Tetracyclines

Alternative Parents

Substituents

Tetracycline
Tetracene
Naphthacene
Anthracene carboxylic acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Tetralin
Tertiary aliphatic/aromatic amine
Dialkylarylamine
N-arylamide
Aryl ketone
Aralkylamine
Cyclohexenone
Benzenoid
Tertiary alcohol
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Ketone
Primary carboxylic acid amide
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Enol
Polyol
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

tetracyclines (CHEBI:149836 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0014700)

Source

Exogenous

Exogenous (HMDB: HMDB0014700)

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Tigecycline Action Pathway (PathBank: SMP0000712)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.45 g/L	Not Available
LogP	0.8	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.45 g/L	ALOGPS
logP	0.66	ALOGPS
logP	-5.1	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	0.25	ChemAxon
pKa (Strongest Basic)	8.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	205.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	159.34 m³·mol⁻¹	ChemAxon
Polarizability	61.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	263.342	30932474
DeepCCS	[M+Na]+	237.376	30932474
AllCCS	[M+H]+	231.3	32859911
AllCCS	[M+H-H2O]+	230.2	32859911
AllCCS	[M+NH4]+	232.3	32859911
AllCCS	[M+Na]+	232.6	32859911
AllCCS	[M-H]-	233.7	32859911
AllCCS	[M+Na-2H]-	236.6	32859911
AllCCS	[M+HCOO]-	239.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tigecycline	[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	4937.9	Standard polar	33892256
Tigecycline	[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	4317.3	Standard non polar	33892256
Tigecycline	[H][C@@]12CC3=C(C=C(NC(=O)CNC(C)(C)C)C(O)=C3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C	4846.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tigecycline,1TMS,isomer #1	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4428.9	Semi standard non polar	33892256
Tigecycline,1TMS,isomer #2	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4405.9	Semi standard non polar	33892256
Tigecycline,1TMS,isomer #3	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4483.9	Semi standard non polar	33892256
Tigecycline,1TMS,isomer #4	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4426.5	Semi standard non polar	33892256
Tigecycline,1TMS,isomer #5	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4452.7	Semi standard non polar	33892256
Tigecycline,1TMS,isomer #6	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4330.9	Semi standard non polar	33892256
Tigecycline,1TMS,isomer #7	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4667.9	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #1	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4325.3	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #10	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4203.9	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #11	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4527.4	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #12	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4363.4	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #13	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4348.9	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #14	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4256.5	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #15	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4578.3	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #16	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4295.1	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #17	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4211.4	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #18	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4540.3	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #19	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4226.6	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #2	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4354.4	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #20	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4526.4	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #21	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4376.4	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #22	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4456.3	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #3	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4321.5	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #4	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4348.1	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #5	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4250.0	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #6	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4556.9	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #7	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4300.6	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #8	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4349.2	Semi standard non polar	33892256
Tigecycline,2TMS,isomer #9	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4274.6	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #1	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4300.2	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #10	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4261.0	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #11	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4198.6	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #12	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4489.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #13	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4193.8	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #14	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4476.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #15	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4318.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #16	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4416.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #17	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4277.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #18	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4206.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #19	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4158.7	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #2	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4268.3	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #20	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4454.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #21	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4251.7	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #22	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4193.2	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #23	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4491.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #24	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4140.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #25	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4421.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #26	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4263.3	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #27	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4374.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #28	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4251.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #29	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4199.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #3	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4265.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #30	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4500.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #31	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4202.2	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #32	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4486.6	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #33	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4322.6	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #34	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4419.3	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #35	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4146.3	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #36	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4438.6	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #37	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4281.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #38	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4382.2	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #39	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4364.1	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #4	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4191.0	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #40	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4208.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #41	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4483.3	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #5	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4494.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #6	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4298.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #7	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4298.5	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #8	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4215.4	Semi standard non polar	33892256
Tigecycline,3TMS,isomer #9	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4510.1	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #1	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4269.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #10	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4296.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #11	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4373.3	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #12	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4260.5	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #13	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4203.1	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #14	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4468.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #15	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4199.9	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #16	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4456.5	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #17	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4313.0	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #18	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4404.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #19	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4161.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #2	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4263.7	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #20	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4412.0	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #21	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4277.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #22	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4372.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #23	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4357.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #24	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4206.0	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #25	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4471.5	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #26	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4207.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #27	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4161.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #28	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4433.7	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #29	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4122.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #3	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4201.3	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #30	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4369.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #31	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4238.0	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #32	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4334.5	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #33	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4162.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #34	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4418.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #35	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4260.8	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #36	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O[Si](C)(C)C)=C1C2=O	4368.8	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #37	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4314.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #38	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4161.3	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #39	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4410.1	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #4	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4475.9	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #40	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4167.2	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #41	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4431.9	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #42	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4276.1	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #43	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4377.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #44	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4371.7	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #45	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4204.8	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #46	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C)C(O)=C1C2=O	4461.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #47	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4322.8	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #48	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4169.9	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #49	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4429.0	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #5	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4245.6	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #50	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4376.9	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #6	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4179.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #7	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C)=C1C2=O	4444.4	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #8	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4164.1	Semi standard non polar	33892256
Tigecycline,4TMS,isomer #9	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C)=C(C(=O)N[Si](C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4428.6	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #1	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4658.8	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #2	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4676.1	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #3	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O	4704.1	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #4	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4699.0	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #5	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4689.8	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #6	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4575.9	Semi standard non polar	33892256
Tigecycline,1TBDMS,isomer #7	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4887.1	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #1	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4763.5	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #10	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4668.2	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #11	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4987.1	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #12	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O	4805.0	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #13	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O	4746.5	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #14	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O	4678.5	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #15	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O	4990.1	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #16	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4733.6	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #17	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4683.0	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #18	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	5021.2	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #19	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4632.9	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #2	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O)=C1C2=O	4760.0	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #20	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4955.2	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #21	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4785.8	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #22	CN(C)C1=CC(N(C(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4916.8	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #3	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4755.1	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #4	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O)=C1C2=O	4748.4	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #5	CN(C)C1=CC(N(C(=O)CNC(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4675.5	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #6	CN(C)C1=CC(NC(=O)CN(C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	4997.7	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #7	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4774.0	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #8	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4782.4	Semi standard non polar	33892256
Tigecycline,2TBDMS,isomer #9	CN(C)C1=CC(NC(=O)CNC(C)(C)C)=C(O)C2=C1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)[C@@]3(O)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	4710.7	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 - Tigecycline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4001930000-22e69ebd79236f4379ac	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9100452000-f130a744591a63d492d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS ("Tigecycline,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-15	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 - Tigecycline 10V, Positive-QTOF	splash10-000i-9000160000-8205fe00cbeb220a3346	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 20V, Positive-QTOF	splash10-000i-9000220000-30c34f7065bb152df678	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 40V, Positive-QTOF	splash10-0079-9000100000-0d8aa036a2d02b9ba45b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 10V, Negative-QTOF	splash10-001i-0000190000-29417938cf0db4088502	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 20V, Negative-QTOF	splash10-009x-1200590000-8a5c06605779c6448948	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 40V, Negative-QTOF	splash10-000x-9306500000-bf7b1851bb25592d2a43	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 10V, Positive-QTOF	splash10-014r-0000190000-2f3a401e9caddb3f2db4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 20V, Positive-QTOF	splash10-03di-1000190000-eff9b6616268d6dac777	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 40V, Positive-QTOF	splash10-0a4i-9100100000-39c157d2209ecbcba3cc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 10V, Negative-QTOF	splash10-001i-0000490000-070003c98d1b1a89681f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 20V, Negative-QTOF	splash10-007w-1001920000-d9c5109819e5f741bd3c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tigecycline 40V, Negative-QTOF	splash10-000x-4001930000-14972d4c792be213b0fa	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Tigecycline 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 DB00560	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00560	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00560

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10482314

KEGG Compound ID

C12012

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tigecycline

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

149836

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

Kasbekar N: Tigecycline: a new glycylcycline antimicrobial agent. Am J Health Syst Pharm. 2006 Jul 1;63(13):1235-43. [PubMed:16790575 ]
Rose WE, Rybak MJ: Tigecycline: first of a new class of antimicrobial agents. Pharmacotherapy. 2006 Aug;26(8):1099-110. [PubMed:16863487 ]
Sader HS, Jones RN, Stilwell MG, Dowzicky MJ, Fritsche TR: Tigecycline activity tested against 26,474 bloodstream infection isolates: a collection from 6 continents. Diagn Microbiol Infect Dis. 2005 Jul;52(3):181-6. [PubMed:16105562 ]

Showing metabocard for Tigecycline (HMDB0014700)

MOL for HMDB0014700 (Tigecycline)

3D MOL for HMDB0014700 (Tigecycline)

3D SDF for HMDB0014700 (Tigecycline)

3D-SDF for HMDB0014700 (Tigecycline)

PDB for HMDB0014700 (Tigecycline)

3D PDB for HMDB0014700 (Tigecycline)

SMILES for HMDB0014700 (Tigecycline)

INCHI for HMDB0014700 (Tigecycline)

Structure for HMDB0014700 (Tigecycline)

3D Structure for HMDB0014700 (Tigecycline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra