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Showing metabocard for Tigecycline (HMDB0014700)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2022-03-07 02:51:42 UTC
HMDB IDHMDB0014700
Secondary Accession Numbers
  • HMDB14700
Metabolite Identification
Common NameTigecycline
DescriptionTigecycline, 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
Data?1582753210
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014700 (Tigecycline)

 
  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
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 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
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  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
Download

3D MOL for HMDB0014700 (Tigecycline)

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
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3D SDF for HMDB0014700 (Tigecycline)

 
  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

$$$$
Download

3D-SDF for HMDB0014700 (Tigecycline)

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
Download

PDB for HMDB0014700 (Tigecycline)

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
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3D PDB for HMDB0014700 (Tigecycline)

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
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SMILES for HMDB0014700 (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
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INCHI for HMDB0014700 (Tigecycline)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(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-naphthacenecarboxamideChEBI
GAR 936Kegg
WAY-gar-936Kegg
TygacilKegg
ABBR TGCKegg
GAR-936HMDB
GAR-936,tigecyclineHMDB
Chemical FormulaC29H39N5O8
Average Molecular Weight585.6487
Monoisotopic Molecular Weight585.279863249
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 Nametigecycline
CAS Registry Number220620-09-7
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 KeyFPZLLRFZJZRHSY-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassTetracyclines
Sub ClassNot Available
Direct ParentTetracyclines
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 FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.45 g/LNot Available
LogP0.8Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP0.66ALOGPS
logP-5.1ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)0.25ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area205.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity159.34 m³·mol⁻¹ChemAxon
Polarizability61.77 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-263.34230932474
DeepCCS[M+Na]+237.37630932474
AllCCS[M+H]+231.332859911
AllCCS[M+H-H2O]+230.232859911
AllCCS[M+NH4]+232.332859911
AllCCS[M+Na]+232.632859911
AllCCS[M-H]-233.732859911
AllCCS[M+Na-2H]-236.632859911
AllCCS[M+HCOO]-239.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
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)C4937.9Standard polar33892256
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)C4317.3Standard non polar33892256
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)C4846.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Tigecycline,1TMS,isomer #1CN(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=O4428.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #2CN(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=O4405.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #3CN(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=O4483.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #4CN(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=O4426.5Semi standard non polar33892256
Tigecycline,1TMS,isomer #5CN(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=O4452.7Semi standard non polar33892256
Tigecycline,1TMS,isomer #6CN(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=O4330.9Semi standard non polar33892256
Tigecycline,1TMS,isomer #7CN(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=O4667.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #1CN(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=O4325.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #10CN(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=O4203.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #11CN(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=O4527.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #12CN(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=O4363.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #13CN(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=O4348.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #14CN(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=O4256.5Semi standard non polar33892256
Tigecycline,2TMS,isomer #15CN(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=O4578.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #16CN(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=O4295.1Semi standard non polar33892256
Tigecycline,2TMS,isomer #17CN(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=O4211.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #18CN(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=O4540.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #19CN(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=O4226.6Semi standard non polar33892256
Tigecycline,2TMS,isomer #2CN(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=O4354.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #20CN(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=O4526.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #21CN(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=O4376.4Semi standard non polar33892256
Tigecycline,2TMS,isomer #22CN(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=O4456.3Semi standard non polar33892256
Tigecycline,2TMS,isomer #3CN(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=O4321.5Semi standard non polar33892256
Tigecycline,2TMS,isomer #4CN(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=O4348.1Semi standard non polar33892256
Tigecycline,2TMS,isomer #5CN(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=O4250.0Semi standard non polar33892256
Tigecycline,2TMS,isomer #6CN(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=O4556.9Semi standard non polar33892256
Tigecycline,2TMS,isomer #7CN(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=O4300.6Semi standard non polar33892256
Tigecycline,2TMS,isomer #8CN(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=O4349.2Semi standard non polar33892256
Tigecycline,2TMS,isomer #9CN(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=O4274.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #1CN(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=O4300.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #10CN(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=O4261.0Semi standard non polar33892256
Tigecycline,3TMS,isomer #11CN(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=O4198.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #12CN(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=O4489.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #13CN(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=O4193.8Semi standard non polar33892256
Tigecycline,3TMS,isomer #14CN(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=O4476.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #15CN(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=O4318.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #16CN(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=O4416.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #17CN(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=O4277.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #18CN(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=O4206.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #19CN(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=O4158.7Semi standard non polar33892256
Tigecycline,3TMS,isomer #2CN(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=O4268.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #20CN(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=O4454.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #21CN(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=O4251.7Semi standard non polar33892256
Tigecycline,3TMS,isomer #22CN(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=O4193.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #23CN(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=O4491.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #24CN(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=O4140.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #25CN(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=O4421.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #26CN(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=O4263.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #27CN(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=O4374.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #28CN(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=O4251.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #29CN(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=O4199.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #3CN(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=O4265.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #30CN(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=O4500.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #31CN(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=O4202.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #32CN(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=O4486.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #33CN(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=O4322.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #34CN(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=O4419.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #35CN(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=O4146.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #36CN(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=O4438.6Semi standard non polar33892256
Tigecycline,3TMS,isomer #37CN(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=O4281.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #38CN(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=O4382.2Semi standard non polar33892256
Tigecycline,3TMS,isomer #39CN(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=O4364.1Semi standard non polar33892256
Tigecycline,3TMS,isomer #4CN(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=O4191.0Semi standard non polar33892256
Tigecycline,3TMS,isomer #40CN(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=O4208.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #41CN(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=O4483.3Semi standard non polar33892256
Tigecycline,3TMS,isomer #5CN(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=O4494.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #6CN(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=O4298.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #7CN(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=O4298.5Semi standard non polar33892256
Tigecycline,3TMS,isomer #8CN(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=O4215.4Semi standard non polar33892256
Tigecycline,3TMS,isomer #9CN(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=O4510.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #1CN(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=O4269.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #10CN(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=O4296.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #11CN(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=O4373.3Semi standard non polar33892256
Tigecycline,4TMS,isomer #12CN(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=O4260.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #13CN(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=O4203.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #14CN(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=O4468.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #15CN(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=O4199.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #16CN(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=O4456.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #17CN(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=O4313.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #18CN(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=O4404.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #19CN(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=O4161.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #2CN(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=O4263.7Semi standard non polar33892256
Tigecycline,4TMS,isomer #20CN(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=O4412.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #21CN(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=O4277.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #22CN(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=O4372.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #23CN(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=O4357.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #24CN(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=O4206.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #25CN(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=O4471.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #26CN(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=O4207.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #27CN(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=O4161.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #28CN(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=O4433.7Semi standard non polar33892256
Tigecycline,4TMS,isomer #29CN(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=O4122.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #3CN(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=O4201.3Semi standard non polar33892256
Tigecycline,4TMS,isomer #30CN(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=O4369.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #31CN(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=O4238.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #32CN(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=O4334.5Semi standard non polar33892256
Tigecycline,4TMS,isomer #33CN(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=O4162.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #34CN(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=O4418.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #35CN(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=O4260.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #36CN(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=O4368.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #37CN(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=O4314.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #38CN(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=O4161.3Semi standard non polar33892256
Tigecycline,4TMS,isomer #39CN(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=O4410.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #4CN(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=O4475.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #40CN(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=O4167.2Semi standard non polar33892256
Tigecycline,4TMS,isomer #41CN(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=O4431.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #42CN(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=O4276.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #43CN(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=O4377.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #44CN(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=O4371.7Semi standard non polar33892256
Tigecycline,4TMS,isomer #45CN(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=O4204.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #46CN(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=O4461.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #47CN(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=O4322.8Semi standard non polar33892256
Tigecycline,4TMS,isomer #48CN(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=O4169.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #49CN(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=O4429.0Semi standard non polar33892256
Tigecycline,4TMS,isomer #5CN(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=O4245.6Semi standard non polar33892256
Tigecycline,4TMS,isomer #50CN(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=O4376.9Semi standard non polar33892256
Tigecycline,4TMS,isomer #6CN(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=O4179.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #7CN(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=O4444.4Semi standard non polar33892256
Tigecycline,4TMS,isomer #8CN(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=O4164.1Semi standard non polar33892256
Tigecycline,4TMS,isomer #9CN(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=O4428.6Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #1CN(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=O4658.8Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #2CN(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=O4676.1Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #3CN(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=O4704.1Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #4CN(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=O4699.0Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #5CN(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=O4689.8Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #6CN(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=O4575.9Semi standard non polar33892256
Tigecycline,1TBDMS,isomer #7CN(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=O4887.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #1CN(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=O4763.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #10CN(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=O4668.2Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #11CN(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=O4987.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #12CN(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=O4805.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #13CN(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=O4746.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #14CN(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=O4678.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #15CN(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=O4990.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #16CN(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=O4733.6Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #17CN(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=O4683.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #18CN(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=O5021.2Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #19CN(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=O4632.9Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #2CN(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=O4760.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #20CN(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=O4955.2Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #21CN(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=O4785.8Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #22CN(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=O4916.8Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #3CN(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=O4755.1Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #4CN(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=O4748.4Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #5CN(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=O4675.5Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #6CN(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=O4997.7Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #7CN(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=O4774.0Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #8CN(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=O4782.4Semi standard non polar33892256
Tigecycline,2TBDMS,isomer #9CN(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=O4710.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-4001930000-22e69ebd79236f4379ac2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (1 TMS) - 70eV, Positivesplash10-00dl-9100452000-f130a744591a63d492d42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS ("Tigecycline,1TMS,#1" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tigecycline GC-MS (TMS_2_16) - 70eV, PositiveNot Available2021-10-15Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Positive-QTOFsplash10-000i-9000160000-8205fe00cbeb220a33462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Positive-QTOFsplash10-000i-9000220000-30c34f7065bb152df6782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Positive-QTOFsplash10-0079-9000100000-0d8aa036a2d02b9ba45b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Negative-QTOFsplash10-001i-0000190000-29417938cf0db40885022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Negative-QTOFsplash10-009x-1200590000-8a5c06605779c64489482016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Negative-QTOFsplash10-000x-9306500000-bf7b1851bb25592d2a432016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Positive-QTOFsplash10-014r-0000190000-2f3a401e9caddb3f2db42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Positive-QTOFsplash10-03di-1000190000-eff9b6616268d6dac7772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Positive-QTOFsplash10-0a4i-9100100000-39c157d2209ecbcba3cc2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 10V, Negative-QTOFsplash10-001i-0000490000-070003c98d1b1a89681f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 20V, Negative-QTOFsplash10-007w-1001920000-d9c5109819e5f741bd3c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tigecycline 40V, Negative-QTOFsplash10-000x-4001930000-14972d4c792be213b0fa2021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00560 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00560 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB00560
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10482314
KEGG Compound IDC12012
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTigecycline
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID149836
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kasbekar N: Tigecycline: a new glycylcycline antimicrobial agent. Am J Health Syst Pharm. 2006 Jul 1;63(13):1235-43. [PubMed:16790575 ]
  2. Rose WE, Rybak MJ: Tigecycline: first of a new class of antimicrobial agents. Pharmacotherapy. 2006 Aug;26(8):1099-110. [PubMed:16863487 ]
  3. 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 ]