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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References transporters (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:02 UTC

HMDB ID

HMDB0015570

Secondary Accession Numbers

HMDB15570

Metabolite Identification

Common Name

Fusidic Acid

Description

Fusidic Acid is only found in individuals that have used or taken this drug. It is an antibiotic isolated from the fermentation broth of Fusidium coccineum. (From Merck Index, 11th ed) It acts by inhibiting translocation during protein synthesis.Fusidic acid works by interfering with bacterial protein synthesis, specifically by preventing the translocation of the elongation factor G (EF-G) from the ribosome. It also can inhibit chloramphenicol acetyltransferase enzymes.

Structure

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

2703
  Mrv0541 02231216232D          

 40 43  0  0  1  0            999 V2000
    4.3976   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -2.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1122   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3614   -1.7757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5410   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398   -2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0990   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -3.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3569   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -0.9450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8232   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5863   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 22  2  1  1  0  0  0
  2 31  1  0  0  0  0
 26  3  1  6  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  1  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 40  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END

HMDB0015570
     RDKit          3D
Fusidic Acid
 85 88  0  0  0  0  0  0  0  0999 V2000
    2.5356    5.0551    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.6462    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    3.1827    3.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.8122    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.5063    1.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    0.5119    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.8922    1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781    2.1778    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0577   -0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    1.9100   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    1.0554   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8926    0.1053   -2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.5314   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0340   -0.1758   -0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2291    0.6702    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.5190   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.0318   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.6201   -0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1128   -2.7755   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -2.0221    0.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4655   -3.5543    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -1.5111    0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5920   -1.5049    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.4471    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.1044    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2063   -1.4064    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.2618   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    1.2582   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    0.9815   -2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.2536   -2.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -1.3974   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.0937   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -1.7891   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -3.2135   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.5769   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.5657   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.8891    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.0895    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    5.5037    3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    5.6466    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1665    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.4954    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.8617    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.3681    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    3.0950    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.1897    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    0.0348   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.1346   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.9034   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.7834   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.3845   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.5048    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.2531    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.9781   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    1.6430    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.3180   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.3676   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -0.1774   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.7400   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.9601   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -2.9901   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.7169    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -3.8693    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -3.9359   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -3.9537    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -2.2478   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -2.5433    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.3609    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.4088    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8285    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.6052   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.5083    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.2998    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    1.7808   -3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.5675   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.0801   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.5176   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.6582   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.4875   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -2.7563   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.0257   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -2.8867    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.0865   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.4777   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    2.7328    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 27  5  1  0
 25  7  1  0
 25 13  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 13 52  1  1
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
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 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

2703
  Mrv0541 02231216232D          

 40 43  0  0  1  0            999 V2000
    4.3976   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -2.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1122   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3614   -1.7757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5410   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398   -2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0990   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -3.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3569   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -0.9450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8232   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5863   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 22  2  1  1  0  0  0
  2 31  1  0  0  0  0
 26  3  1  6  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  1  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 40  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015570

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

> <INCHI_KEY>
IECPWNUMDGFDKC-MZJAQBGESA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.7092

> <EXACT_MASS>
516.345089268

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7651047711296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664285160917447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20031955057054518

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
discoid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015570
     RDKit          3D
Fusidic Acid
 85 88  0  0  0  0  0  0  0  0999 V2000
    2.5356    5.0551    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.6462    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    3.1827    3.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.8122    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.5063    1.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    0.5119    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.8922    1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781    2.1778    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0577   -0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    1.9100   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    1.0554   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8926    0.1053   -2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.5314   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0340   -0.1758   -0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2291    0.6702    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.5190   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.0318   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.6201   -0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1128   -2.7755   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -2.0221    0.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4655   -3.5543    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -1.5111    0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5920   -1.5049    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.4471    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.1044    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2063   -1.4064    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.2618   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    1.2582   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    0.9815   -2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.2536   -2.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -1.3974   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.0937   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -1.7891   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -3.2135   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.5769   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.5657   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.8891    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.0895    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    5.5037    3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    5.6466    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1665    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.4954    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.8617    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.3681    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    3.0950    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.1897    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    0.0348   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.1346   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.9034   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.7834   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.3845   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.5048    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.2531    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.9781   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    1.6430    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.3180   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.3676   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -0.1774   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.7400   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.9601   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -2.9901   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.7169    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -3.8693    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -3.9359   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -3.9537    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -2.2478   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -2.5433    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.3609    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.4088    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8285    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.6052   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.5083    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.2998    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    1.7808   -3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.5675   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.0801   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.5176   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.6582   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.4875   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -2.7563   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.0257   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -2.8867    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.0865   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.4777   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    2.7328    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 27  5  1  0
 25  7  1  0
 25 13  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 13 52  1  1
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 2703                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       8.209  -0.224   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      16.106  -1.764   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.905  -5.694   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.131   2.720   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.681   0.110   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      16.106  -4.431   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.876  -3.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.543  -2.534   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.210  -2.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.141  -3.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.129  -4.919   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.210  -0.994   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.901  -4.908   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.543  -0.994   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.518  -5.721   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.876  -0.224   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.667  -3.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.714  -2.446   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.688  -5.765   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.866  -4.484   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.667  -0.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.566  -1.764   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.737  -3.981   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.153  -1.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.254  -3.259   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.241  -4.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.694  -7.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.145   0.939   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.117   2.085   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.652   1.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.875  -3.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.595   3.549   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.416  -3.098   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.567   4.695   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.045   6.159   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.017   7.305   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.552   6.476   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      10.609  -1.918   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.134  -6.150   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      12.340   0.231   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   22   31                                                       
CONECT    3   26                                                            
CONECT    4   30                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7    8    9   13   20                                             
CONECT    8    7   10   14   38                                             
CONECT    9    7   12   17   23                                             
CONECT   10    8   11   18   24                                             
CONECT   11   10   15   19   39                                             
CONECT   12    9   16   21   40                                             
CONECT   13    7   15                                                       
CONECT   14    1    8   16                                                  
CONECT   15   11   13                                                       
CONECT   16   12   14                                                       
CONECT   17    9   22                                                       
CONECT   18   10   25                                                       
CONECT   19   11   26   27                                                  
CONECT   20    7                                                            
CONECT   21   12   22   28                                                  
CONECT   22    2   17   21                                                  
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   18   26                                                       
CONECT   26    3   19   25                                                  
CONECT   27   19                                                            
CONECT   28   21   29   30                                                  
CONECT   29   28   32                                                       
CONECT   30    4    5   28                                                  
CONECT   31    2    6   33                                                  
CONECT   32   29   34                                                       
CONECT   33   31                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    8                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

COMPND    HMDB0015570
HETATM    1  C1  UNL     1       2.536   5.055   2.804  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.973   3.646   2.544  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.003   3.183   3.090  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.264   2.812   1.700  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.546   1.506   1.366  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.482   0.512   1.970  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.305   0.892   1.156  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.178   2.178   1.744  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.937   1.058  -0.251  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.079   1.910  -1.072  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.175   1.055  -1.344  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.893   0.105  -2.279  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.751   0.531  -0.052  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.034  -0.176  -0.219  1.00  0.00           C  
HETATM   15  C12 UNL     1      -4.229   0.670   0.256  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.375  -0.519  -1.677  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.761  -1.032  -1.810  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.408  -1.620  -0.624  1.00  0.00           C  
HETATM   19  O4  UNL     1      -6.113  -2.775  -1.059  1.00  0.00           O  
HETATM   20  C16 UNL     1      -4.555  -2.022   0.508  1.00  0.00           C  
HETATM   21  C17 UNL     1      -4.466  -3.554   0.622  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.139  -1.511   0.477  1.00  0.00           C  
HETATM   23  C19 UNL     1      -2.592  -1.505   1.861  1.00  0.00           C  
HETATM   24  C20 UNL     1      -1.578  -0.447   2.150  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.768  -0.104   0.901  1.00  0.00           C  
HETATM   26  C22 UNL     1      -0.206  -1.406   0.408  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.355   1.262  -0.089  1.00  0.00           C  
HETATM   28  C24 UNL     1       3.271   1.258  -1.034  1.00  0.00           C  
HETATM   29  C25 UNL     1       2.943   0.982  -2.468  1.00  0.00           C  
HETATM   30  C26 UNL     1       3.768  -0.254  -2.883  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.384  -1.397  -2.000  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.183  -2.094  -1.246  1.00  0.00           C  
HETATM   33  C29 UNL     1       5.629  -1.789  -1.201  1.00  0.00           C  
HETATM   34  C30 UNL     1       3.593  -3.214  -0.424  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.655   1.577  -0.720  1.00  0.00           C  
HETATM   36  O5  UNL     1       5.499   1.566  -1.681  1.00  0.00           O  
HETATM   37  O6  UNL     1       5.099   1.889   0.554  1.00  0.00           O  
HETATM   38  H1  UNL     1       1.500   5.090   3.211  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.232   5.504   3.536  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.526   5.647   1.868  1.00  0.00           H  
HETATM   41  H4  UNL     1       3.456   1.167   1.822  1.00  0.00           H  
HETATM   42  H5  UNL     1       1.837  -0.495   1.973  1.00  0.00           H  
HETATM   43  H6  UNL     1       1.384   0.862   3.015  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.295   2.368   2.777  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.014   3.095   1.217  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.259   2.190   2.045  1.00  0.00           H  
HETATM   47  H10 UNL     1       0.868   0.035  -0.763  1.00  0.00           H  
HETATM   48  H11 UNL     1       0.500   2.135  -2.053  1.00  0.00           H  
HETATM   49  H12 UNL     1      -0.217   2.903  -0.682  1.00  0.00           H  
HETATM   50  H13 UNL     1      -1.899   1.783  -1.755  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.977   0.385  -3.206  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.026   1.505   0.459  1.00  0.00           H  
HETATM   53  H16 UNL     1      -4.719   0.253   1.135  1.00  0.00           H  
HETATM   54  H17 UNL     1      -4.884   0.978  -0.562  1.00  0.00           H  
HETATM   55  H18 UNL     1      -3.778   1.643   0.626  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.216   0.318  -2.347  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.680  -1.368  -1.928  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.403  -0.177  -2.183  1.00  0.00           H  
HETATM   59  H22 UNL     1      -4.764  -1.740  -2.693  1.00  0.00           H  
HETATM   60  H23 UNL     1      -6.252  -0.960  -0.255  1.00  0.00           H  
HETATM   61  H24 UNL     1      -6.783  -2.990  -0.352  1.00  0.00           H  
HETATM   62  H25 UNL     1      -5.020  -1.717   1.468  1.00  0.00           H  
HETATM   63  H26 UNL     1      -3.446  -3.869   0.927  1.00  0.00           H  
HETATM   64  H27 UNL     1      -4.620  -3.936  -0.409  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.250  -3.954   1.285  1.00  0.00           H  
HETATM   66  H29 UNL     1      -2.621  -2.248  -0.209  1.00  0.00           H  
HETATM   67  H30 UNL     1      -2.232  -2.543   2.126  1.00  0.00           H  
HETATM   68  H31 UNL     1      -3.468  -1.361   2.564  1.00  0.00           H  
HETATM   69  H32 UNL     1      -2.076   0.409   2.593  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.841  -0.828   2.909  1.00  0.00           H  
HETATM   71  H34 UNL     1      -0.379  -1.605  -0.660  1.00  0.00           H  
HETATM   72  H35 UNL     1       0.906  -1.508   0.529  1.00  0.00           H  
HETATM   73  H36 UNL     1      -0.568  -2.300   0.975  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.177   1.781  -3.153  1.00  0.00           H  
HETATM   75  H38 UNL     1       1.896   0.568  -2.584  1.00  0.00           H  
HETATM   76  H39 UNL     1       4.817  -0.080  -3.002  1.00  0.00           H  
HETATM   77  H40 UNL     1       3.363  -0.518  -3.911  1.00  0.00           H  
HETATM   78  H41 UNL     1       2.301  -1.658  -2.007  1.00  0.00           H  
HETATM   79  H42 UNL     1       5.991  -1.487  -2.187  1.00  0.00           H  
HETATM   80  H43 UNL     1       6.138  -2.756  -0.974  1.00  0.00           H  
HETATM   81  H44 UNL     1       5.830  -1.026  -0.435  1.00  0.00           H  
HETATM   82  H45 UNL     1       3.552  -2.887   0.616  1.00  0.00           H  
HETATM   83  H46 UNL     1       4.263  -4.087  -0.601  1.00  0.00           H  
HETATM   84  H47 UNL     1       2.591  -3.478  -0.806  1.00  0.00           H  
HETATM   85  H48 UNL     1       5.656   2.733   0.700  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   27   41
CONECT    6    7   42   43
CONECT    7    8    9   25
CONECT    8   44   45   46
CONECT    9   10   27   47
CONECT   10   11   48   49
CONECT   11   12   13   50
CONECT   12   51
CONECT   13   14   25   52
CONECT   14   15   16   22
CONECT   15   53   54   55
CONECT   16   17   56   57
CONECT   17   18   58   59
CONECT   18   19   20   60
CONECT   19   61
CONECT   20   21   22   62
CONECT   21   63   64   65
CONECT   22   23   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26
CONECT   26   71   72   73
CONECT   27   28   28
CONECT   28   29   35
CONECT   29   30   74   75
CONECT   30   31   76   77
CONECT   31   32   32   78
CONECT   32   33   34
CONECT   33   79   80   81
CONECT   34   82   83   84
CONECT   35   36   36   37
CONECT   37   85
END

HMDB0015570
     RDKit          3D
Fusidic Acid
 85 88  0  0  0  0  0  0  0  0999 V2000
    2.5356    5.0551    2.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.6462    2.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    3.1827    3.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.8122    1.7005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    1.5063    1.3658 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4816    0.5119    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3049    0.8922    1.1561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1781    2.1778    1.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0577   -0.2509 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0788    1.9100   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1746    1.0554   -1.3441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8926    0.1053   -2.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.5314   -0.0525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0340   -0.1758   -0.2195 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2291    0.6702    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750   -0.5190   -1.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -1.0318   -1.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -1.6201   -0.6236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1128   -2.7755   -1.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550   -2.0221    0.5081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4655   -3.5543    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -1.5111    0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5920   -1.5049    1.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -0.4471    2.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685   -0.1044    0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2063   -1.4064    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.2618   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    1.2582   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    0.9815   -2.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.2536   -2.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836   -1.3974   -1.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -2.0937   -1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -1.7891   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -3.2135   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    1.5769   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4991    1.5657   -1.6813 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    1.8891    0.5537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    5.0895    3.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316    5.5037    3.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264    5.6466    1.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4563    1.1665    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373   -0.4954    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3842    0.8617    3.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949    2.3681    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    3.0950    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593    2.1897    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681    0.0348   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.1346   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    2.9034   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8989    1.7834   -1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    0.3845   -3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0258    1.5048    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188    0.2531    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8842    0.9781   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7782    1.6430    0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2159    0.3180   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6799   -1.3676   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026   -0.1774   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639   -1.7400   -2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.9601   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7831   -2.9901   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0198   -1.7169    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -3.8693    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6202   -3.9359   -0.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2499   -3.9537    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6209   -2.2478   -0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -2.5433    2.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -1.3609    2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763    0.4088    2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.8285    2.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.6052   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -1.5083    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682   -2.2998    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1773    1.7808   -3.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8961    0.5675   -2.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166   -0.0801   -3.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.5176   -3.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.6582   -2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.4875   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -2.7563   -0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.0257   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5515   -2.8867    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -4.0865   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912   -3.4777   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    2.7328    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  6
  9 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  3
 32 33  1  0
 32 34  1  0
 28 35  1  0
 35 36  2  0
 35 37  1  0
 27  5  1  0
 25  7  1  0
 25 13  1  0
 22 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  6 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  6
 12 51  1  0
 13 52  1  1
 15 53  1  0
 15 54  1  0
 15 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 18 60  1  1
 19 61  1  0
 20 62  1  1
 21 63  1  0
 21 64  1  0
 21 65  1  0
 22 66  1  6
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 29 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 37 85  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fucidic acid	ChEBI
Fucidin acid	ChEBI
Fusidine	ChEBI
Ramycin	ChEBI
FA	Kegg
Fucidate	Generator
Fusidate	Generator
Diethanolamine fusidate	HMDB
Fusidate sodium	HMDB
Fusidate, sodium	HMDB
Sodium fusidate	HMDB
Acid, fusidic	HMDB
Fucithalmic	HMDB
Fusidate, silver	HMDB
Fusidic acid, sodium salt	HMDB
Sodium, fusidate	HMDB
Fusidin	HMDB
Silver fusidate	HMDB
Stanicide	HMDB
(-)-Fusidate	HMDB
Fusidic acid	MeSH

Chemical Formula

C₃₁H₄₈O₆

Average Molecular Weight

516.7092

Monoisotopic Molecular Weight

516.345089268

IUPAC Name

2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

Traditional Name

discoid

CAS Registry Number

6990-06-3

SMILES

O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C

InChI Identifier

InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

InChI Key

IECPWNUMDGFDKC-MZJAQBGESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
3-hydroxysteroid
3-alpha-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Hydroxysteroid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3alpha-hydroxy steroid (CHEBI:29013 )
alpha,beta-unsaturated monocarboxylic acid (CHEBI:29013 )
sterol ester (CHEBI:29013 )
steroid acid (CHEBI:29013 )
11alpha-hydroxy steroid (CHEBI:29013 )
steroid antibiotic (CHEBI:29013 )
Prostostane and fusidane triterpenoids (LMPR0106040001 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	192.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0052 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0052 g/L	ALOGPS
logP	4.97	ALOGPS
logP	4.42	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-0.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.12 m³·mol⁻¹	ChemAxon
Polarizability	59.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]-	254.8	30932474
DeepCCS	[M+Na]+	228.795	30932474
AllCCS	[M+H]+	223.9	32859911
AllCCS	[M+H-H2O]+	222.4	32859911
AllCCS	[M+NH4]+	225.2	32859911
AllCCS	[M+Na]+	225.6	32859911
AllCCS	[M-H]-	222.4	32859911
AllCCS	[M+Na-2H]-	225.3	32859911
AllCCS	[M+HCOO]-	228.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fusidic Acid	O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C	4914.5	Standard polar	33892256
Fusidic Acid	O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C	3674.8	Standard non polar	33892256
Fusidic Acid	O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C	3871.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fusidic Acid,1TMS,isomer #1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	3749.4	Semi standard non polar	33892256
Fusidic Acid,1TMS,isomer #2	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	3726.5	Semi standard non polar	33892256
Fusidic Acid,1TMS,isomer #3	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C	3677.0	Semi standard non polar	33892256
Fusidic Acid,2TMS,isomer #1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	3674.5	Semi standard non polar	33892256
Fusidic Acid,2TMS,isomer #2	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C	3622.2	Semi standard non polar	33892256
Fusidic Acid,2TMS,isomer #3	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C	3574.6	Semi standard non polar	33892256
Fusidic Acid,3TMS,isomer #1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C	3559.8	Semi standard non polar	33892256
Fusidic Acid,1TBDMS,isomer #1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	3968.4	Semi standard non polar	33892256
Fusidic Acid,1TBDMS,isomer #2	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	3943.1	Semi standard non polar	33892256
Fusidic Acid,1TBDMS,isomer #3	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3917.8	Semi standard non polar	33892256
Fusidic Acid,2TBDMS,isomer #1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O	4107.4	Semi standard non polar	33892256
Fusidic Acid,2TBDMS,isomer #2	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4090.0	Semi standard non polar	33892256
Fusidic Acid,2TBDMS,isomer #3	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4033.6	Semi standard non polar	33892256
Fusidic Acid,3TBDMS,isomer #1	CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@]4(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4223.1	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 - Fusidic Acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zg3-1220920000-4fbe64cafb5b63a36495	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fusidic Acid GC-MS (2 TMS) - 70eV, Positive	splash10-0002-4142039000-719400ebd8739301e695	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fusidic Acid Linear Ion Trap , negative-QTOF	splash10-05fr-0002900000-512150f35d55c73b9e09	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fusidic Acid Linear Ion Trap , positive-QTOF	splash10-004i-0000900000-eecd35dcbd3fede944c2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Fusidic Acid Linear Ion Trap , positive-QTOF	splash10-0002-0000900000-4a266f99ada066a14539	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 10V, Positive-QTOF	splash10-000t-0000910000-cd6780540bd1f9be797d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 20V, Positive-QTOF	splash10-0a4i-1104900000-c44f17ce63c298e75b23	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 40V, Positive-QTOF	splash10-0ar0-2470900000-d691a48101739910d4c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 10V, Negative-QTOF	splash10-01b9-1100940000-fa7d2449ae7aaf8dc6df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 20V, Negative-QTOF	splash10-0kg9-2402910000-b8101f870ef4c3c8ee94	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 40V, Negative-QTOF	splash10-0a7l-8307900000-a82ef6f5ba610321c69b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 10V, Positive-QTOF	splash10-0670-0000930000-bc2ecd6f1f350fb06fb0	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 20V, Positive-QTOF	splash10-052r-1101900000-79e36a28e5dcfe7776ae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 40V, Positive-QTOF	splash10-0adj-5904000000-0902e38713a6d36001ff	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 10V, Negative-QTOF	splash10-0uxr-0000930000-1aa8d1754461a685d391	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 20V, Negative-QTOF	splash10-0a4i-9000610000-1e0c6ee7aa2357107f9f	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fusidic Acid 40V, Negative-QTOF	splash10-0a4l-9103640000-a5d17cb68c815198cd76	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB02703	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB02703	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB02703

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Fusidic_acid

METLIN ID

Not Available

PubChem Compound

3000226

PDB ID

FUA

ChEBI ID

29013

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Transporters

Enzyme Details

1. Canalicular multispecific organic anion transporter 1

General function:: Involved in ATP binding
Specific function:: Mediates hepatobiliary excretion of numerous organic anions. May function as a cellular cisplatin transporter
Gene Name:: ABCC2
Uniprot ID:: Q92887
Molecular weight:: 174205.6

References

Bode KA, Donner MG, Leier I, Keppler D: Inhibition of transport across the hepatocyte canalicular membrane by the antibiotic fusidate. Biochem Pharmacol. 2002 Jul 1;64(1):151-8. [PubMed:12106615 ]

Enzyme Details

2. Bile salt export pump

General function:: Involved in ATP binding
Specific function:: Involved in the ATP-dependent secretion of bile salts into the canaliculus of hepatocytes
Gene Name:: ABCB11
Uniprot ID:: O95342
Molecular weight:: 146405.8

References

Bode KA, Donner MG, Leier I, Keppler D: Inhibition of transport across the hepatocyte canalicular membrane by the antibiotic fusidate. Biochem Pharmacol. 2002 Jul 1;64(1):151-8. [PubMed:12106615 ]

Showing metabocard for Fusidic Acid (HMDB0015570)

MOL for HMDB0015570 (Fusidic Acid)

3D MOL for HMDB0015570 (Fusidic Acid)

3D SDF for HMDB0015570 (Fusidic Acid)

3D-SDF for HMDB0015570 (Fusidic Acid)

PDB for HMDB0015570 (Fusidic Acid)

3D PDB for HMDB0015570 (Fusidic Acid)

SMILES for HMDB0015570 (Fusidic Acid)

INCHI for HMDB0015570 (Fusidic Acid)

Structure for HMDB0015570 (Fusidic Acid)

3D Structure for HMDB0015570 (Fusidic Acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Transporters

References

References