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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015485

Secondary Accession Numbers

HMDB15485

Metabolite Identification

Common Name

Ceftibuten

Description

Ceftibuten is only found in individuals that have used or taken this drug. It is a third-generation cephalosporin antibiotic. It is an orally-administered agent. Cefalexin is used to treat acute bacterial exacerbations of chronic bronchitis (ABECB), acute bacterial otitis media, pharyngitis, and tonsilitis.Ceftibuten exerts its bactericidal action by binding to essential target proteins of the bacterial cell wall. This binding leads to inhibition of cell-wall synthesis.

Structure

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

 
  Mrv0541 02231215282D          
 
 28 30  0  0  1  0            999 V2000
   23.9060  -11.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9060  -12.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -11.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810  -11.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0810  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -11.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -12.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -13.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379  -11.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2122  -11.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9060  -10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8623  -11.7523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072  -12.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9417  -12.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378  -10.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9037  -14.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3445  -14.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5996  -13.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6355  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6356   -9.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3442   -8.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9084   -8.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0015485
     RDKit          3D
Ceftibuten
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.4047   -3.9406    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -2.8737    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.6009    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.7349   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    0.7337   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    1.5957   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.9963   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    4.0686   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    4.5372    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    4.6725   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.1715   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    2.3649   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.3451   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.9318   -0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9830    0.4064   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4483   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.1261   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -0.8902    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -0.6851   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    0.1170   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -1.4224   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.7550    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -2.0665    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.0124    1.9458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4320    0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3024   -1.2268   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -2.9178    0.0749 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -4.4079   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -4.2190    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    1.0335   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    3.2979    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    3.1677   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    4.2008   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.6391    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.0341   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -1.0243   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.2805    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -2.0932    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.1297    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    1.2208    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -0.7293   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25 14  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  6
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  1
 26 41  1  0
M  END

 
  Mrv0541 02231215282D          
 
 28 30  0  0  1  0            999 V2000
   23.9060  -11.7651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.9060  -12.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3347  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -11.3526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.0810  -11.7651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0810  -12.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -11.3526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -11.7651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6524  -12.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3668  -13.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9379  -11.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2122  -11.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9060  -10.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5455  -11.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8623  -11.7523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072  -12.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9417  -12.5224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9378  -10.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6204  -13.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9037  -14.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3445  -14.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5996  -13.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6355  -10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6356   -9.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3442   -8.8758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9084   -8.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  6  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015485

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

> <INCHI_KEY>
UNJFKXSSGBWRBZ-BJCIPQKHSA-N

> <FORMULA>
C15H14N4O6S2

> <MOLECULAR_WEIGHT>
410.425

> <EXACT_MASS>
410.03547558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
38.4976253702732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-1.4103965935757559

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6806930376855

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.98685022221115

> <JCHEM_PKA_STRONGEST_BASIC>
4.686058579408637

> <JCHEM_POLAR_SURFACE_AREA>
162.92

> <JCHEM_REFRACTIVITY>
97.02379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftibuten

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015485
     RDKit          3D
Ceftibuten
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.4047   -3.9406    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -2.8737    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.6009    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.7349   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    0.7337   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    1.5957   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.9963   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    4.0686   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    4.5372    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    4.6725   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.1715   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    2.3649   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.3451   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.9318   -0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9830    0.4064   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4483   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.1261   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -0.8902    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -0.6851   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    0.1170   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -1.4224   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.7550    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -2.0665    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.0124    1.9458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4320    0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3024   -1.2268   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -2.9178    0.0749 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -4.4079   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -4.2190    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    1.0335   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    3.2979    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    3.1677   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    4.2008   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.6391    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.0341   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -1.0243   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.2805    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -2.0932    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.1297    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    1.2208    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -0.7293   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25 14  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  6
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  1
 26 41  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      44.625 -21.962   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      44.625 -23.501   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      45.958 -24.271   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      47.291 -23.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.291 -21.962   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      45.958 -21.192   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      43.085 -21.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.085 -23.501   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      41.751 -21.192   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      40.418 -21.962   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      40.418 -23.501   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      41.751 -24.271   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      39.084 -21.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.729 -21.974   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      44.625 -20.420   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      36.485 -21.042   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0      35.210 -21.938   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0      35.667 -23.427   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      37.225 -23.375   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      39.084 -19.628   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.958 -25.836   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      44.620 -26.608   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      47.310 -26.616   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      34.719 -24.687   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      40.386 -18.876   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.386 -17.332   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      41.709 -16.568   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      39.029 -16.548   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   15                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7    2   12                                                  
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13   10   14   20                                                  
CONECT   14   13   16   19                                                  
CONECT   15    1                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   14                                                       
CONECT   20   13   25                                                       
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0015485
HETATM    1  N1  UNL     1      -1.405  -3.941   0.509  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.350  -2.874   0.258  1.00  0.00           C  
HETATM    3  N2  UNL     1      -2.095  -1.601   0.117  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.028  -0.735  -0.103  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.711   0.734  -0.258  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.668   1.596  -0.464  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.820   2.996  -0.651  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.899   4.069  -0.529  1.00  0.00           C  
HETATM    9  O1  UNL     1      -2.584   4.537   0.624  1.00  0.00           O  
HETATM   10  O2  UNL     1      -2.298   4.673  -1.630  1.00  0.00           O  
HETATM   11  C7  UNL     1      -1.340   1.172  -0.244  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.044   2.365  -0.447  1.00  0.00           O  
HETATM   13  N3  UNL     1      -0.215   0.345  -0.008  1.00  0.00           N  
HETATM   14  C8  UNL     1       1.128   0.932  -0.026  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.983   0.406  -1.116  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.909   0.448  -2.363  1.00  0.00           O  
HETATM   17  N4  UNL     1       2.860  -0.126  -0.152  1.00  0.00           N  
HETATM   18  C10 UNL     1       4.027  -0.890   0.123  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.168  -0.685  -0.793  1.00  0.00           C  
HETATM   20  O5  UNL     1       5.106   0.117  -1.728  1.00  0.00           O  
HETATM   21  O6  UNL     1       6.315  -1.422  -0.572  1.00  0.00           O  
HETATM   22  C12 UNL     1       4.131  -1.755   1.110  1.00  0.00           C  
HETATM   23  C13 UNL     1       3.078  -2.067   2.067  1.00  0.00           C  
HETATM   24  S1  UNL     1       1.624  -1.012   1.946  1.00  0.00           S  
HETATM   25  C14 UNL     1       2.095   0.432   0.975  1.00  0.00           C  
HETATM   26  C15 UNL     1      -4.302  -1.227  -0.181  1.00  0.00           C  
HETATM   27  S2  UNL     1      -4.038  -2.918   0.075  1.00  0.00           S  
HETATM   28  H1  UNL     1      -0.984  -4.408  -0.320  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.165  -4.219   1.486  1.00  0.00           H  
HETATM   30  H3  UNL     1      -4.692   1.033  -0.509  1.00  0.00           H  
HETATM   31  H4  UNL     1      -4.708   3.298   0.085  1.00  0.00           H  
HETATM   32  H5  UNL     1      -4.466   3.168  -1.638  1.00  0.00           H  
HETATM   33  H6  UNL     1      -2.278   4.201  -2.522  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.302  -0.639   0.177  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.102   2.034  -0.111  1.00  0.00           H  
HETATM   36  H9  UNL     1       7.253  -1.024  -0.621  1.00  0.00           H  
HETATM   37  H10 UNL     1       5.099  -2.281   1.218  1.00  0.00           H  
HETATM   38  H11 UNL     1       3.476  -2.093   3.121  1.00  0.00           H  
HETATM   39  H12 UNL     1       2.682  -3.130   1.915  1.00  0.00           H  
HETATM   40  H13 UNL     1       2.632   1.221   1.537  1.00  0.00           H  
HETATM   41  H14 UNL     1      -5.274  -0.729  -0.357  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3   27
CONECT    3    4
CONECT    4    5   26   26
CONECT    5    6    6   11
CONECT    6    7   30
CONECT    7    8   31   32
CONECT    8    9    9   10
CONECT   10   33
CONECT   11   12   12   13
CONECT   13   14   34
CONECT   14   15   25   35
CONECT   15   16   16   17
CONECT   17   18   25
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   36
CONECT   22   23   37
CONECT   23   24   38   39
CONECT   24   25
CONECT   25   40
CONECT   26   27   41
END

HMDB0015485
     RDKit          3D
Ceftibuten
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.4047   -3.9406    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495   -2.8737    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -1.6009    0.1166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0285   -0.7349   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    0.7337   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    1.5957   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8196    2.9963   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    4.0686   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    4.5372    0.6242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    4.6725   -1.6296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3403    1.1715   -0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    2.3649   -0.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154    0.3451   -0.0084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278    0.9318   -0.0265 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9830    0.4064   -1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.4483   -2.3631 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595   -0.1261   -0.1523 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0266   -0.8902    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1685   -0.6851   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063    0.1170   -1.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -1.4224   -0.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309   -1.7550    1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -2.0665    2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6238   -1.0124    1.9458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    0.4320    0.9754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3024   -1.2268   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382   -2.9178    0.0749 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9843   -4.4079   -0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -4.2190    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925    1.0335   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    3.2979    0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4661    3.1677   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    4.2008   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3022   -0.6391    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018    2.0341   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -1.0243   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0989   -2.2805    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4757   -2.0932    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824   -3.1297    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320    1.2208    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2737   -0.7293   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  4 26  2  0
 26 27  1  0
 27  2  1  0
 25 14  1  0
 25 17  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
 10 33  1  0
 13 34  1  0
 14 35  1  6
 21 36  1  0
 22 37  1  0
 23 38  1  0
 23 39  1  0
 25 40  1  1
 26 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid	ChEBI
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Ceftibutene	ChEBI
Ceftibuteno	ChEBI
Ceftibutenum	ChEBI
cis-Ceftibuten	ChEBI
CETB	Kegg
(+)-(6R,7R)-7-((Z)-2-(2-Amino-4-thiazolyl)-4-carboxycrotonamido)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enoyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Cedax	HMDB
Cedex	HMDB
7-(2-(2-Amino-4-thiazolyl)-4-carboxy-2-butenoylamino)-3-cephem-4-carboxylic acid	HMDB

Chemical Formula

C₁₅H₁₄N₄O₆S₂

Average Molecular Weight

410.425

Monoisotopic Molecular Weight

410.03547558

IUPAC Name

(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-4-carboxybut-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

ceftibuten

CAS Registry Number

97519-39-6

SMILES

[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C15H14N4O6S2/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25)/b6-1-/t10-,13-/m1/s1

InChI Key

UNJFKXSSGBWRBZ-BJCIPQKHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
Meta-thiazine
N-acyl-amine
Dicarboxylic acid or derivatives
1,3-thiazol-2-amine
Azole
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid or derivatives
Amino acid
Azetidine
Carboxamide group
Carboxylic acid derivative
Thioether
Hemithioaminal
Dialkylthioether
Azacycle
Carboxylic acid
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Primary amine
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3510 )
dicarboxylic acid (CHEBI:3510 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015485)
Membrane (HMDB: HMDB0015485)

Source

Exogenous

Exogenous (HMDB: HMDB0015485)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.07 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	191.448	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001046

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.07 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-1.4	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.99	ChemAxon
pKa (Strongest Basic)	4.69	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.92 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.02 m³·mol⁻¹	ChemAxon
Polarizability	38.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]-	219.024	30932474
DeepCCS	[M+Na]+	194.09	30932474
AllCCS	[M+H]+	185.6	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	187.7	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	182.9	32859911
AllCCS	[M+Na-2H]-	182.8	32859911
AllCCS	[M+HCOO]-	182.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftibuten	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O	5399.8	Standard polar	33892256
Ceftibuten	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O	3239.5	Standard non polar	33892256
Ceftibuten	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=C/CC(O)=O)\C1=CSC(N)=N1)C(O)=O	4137.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftibuten,1TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N)=N1	3873.8	Semi standard non polar	33892256
Ceftibuten,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N)=N3)C(=O)N12	3866.3	Semi standard non polar	33892256
Ceftibuten,1TMS,isomer #3	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1	3962.8	Semi standard non polar	33892256
Ceftibuten,1TMS,isomer #4	C[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	3793.6	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N)=N1	3773.2	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #2	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1	3863.7	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3660.3	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #4	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)=CS1	3851.9	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N)=N3)[Si](C)(C)C)C(=O)N12	3630.7	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #6	C[Si](C)(C)N(C1=NC(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1)[Si](C)(C)C	3885.2	Semi standard non polar	33892256
Ceftibuten,2TMS,isomer #7	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C)=CS1	3775.6	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #1	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)=CS1	3803.6	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #1	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)=CS1	3244.5	Standard non polar	33892256
Ceftibuten,3TMS,isomer #1	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)=CS1	5955.9	Standard polar	33892256
Ceftibuten,3TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3576.0	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3274.2	Standard non polar	33892256
Ceftibuten,3TMS,isomer #2	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	5586.2	Standard polar	33892256
Ceftibuten,3TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3757.9	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3360.6	Standard non polar	33892256
Ceftibuten,3TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5708.2	Standard polar	33892256
Ceftibuten,3TMS,isomer #4	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C)=CS1	3683.1	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #4	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C)=CS1	3305.5	Standard non polar	33892256
Ceftibuten,3TMS,isomer #4	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C)=CS1	5506.9	Standard polar	33892256
Ceftibuten,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	3723.3	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	3412.1	Standard non polar	33892256
Ceftibuten,3TMS,isomer #5	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)C(=O)N12	5857.0	Standard polar	33892256
Ceftibuten,3TMS,isomer #6	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)[Si](C)(C)C)=CS1	3656.6	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #6	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)[Si](C)(C)C)=CS1	3322.8	Standard non polar	33892256
Ceftibuten,3TMS,isomer #6	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)[Si](C)(C)C)=CS1	5552.5	Standard polar	33892256
Ceftibuten,3TMS,isomer #7	C[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	3645.1	Semi standard non polar	33892256
Ceftibuten,3TMS,isomer #7	C[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	3470.0	Standard non polar	33892256
Ceftibuten,3TMS,isomer #7	C[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	5500.7	Standard polar	33892256
Ceftibuten,4TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3723.2	Semi standard non polar	33892256
Ceftibuten,4TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3348.4	Standard non polar	33892256
Ceftibuten,4TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5462.2	Standard polar	33892256
Ceftibuten,4TMS,isomer #2	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)[Si](C)(C)C)=CS1	3615.4	Semi standard non polar	33892256
Ceftibuten,4TMS,isomer #2	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)[Si](C)(C)C)=CS1	3302.3	Standard non polar	33892256
Ceftibuten,4TMS,isomer #2	C[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=CCS[C@H]23)[Si](C)(C)C)=CS1	5096.0	Standard polar	33892256
Ceftibuten,4TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3613.1	Semi standard non polar	33892256
Ceftibuten,4TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3422.3	Standard non polar	33892256
Ceftibuten,4TMS,isomer #3	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4996.3	Standard polar	33892256
Ceftibuten,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	3581.7	Semi standard non polar	33892256
Ceftibuten,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	3443.5	Standard non polar	33892256
Ceftibuten,4TMS,isomer #4	C[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)C(=O)N12	5069.2	Standard polar	33892256
Ceftibuten,5TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3591.3	Semi standard non polar	33892256
Ceftibuten,5TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3405.7	Standard non polar	33892256
Ceftibuten,5TMS,isomer #1	C[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4644.4	Standard polar	33892256
Ceftibuten,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N)=N1	4136.3	Semi standard non polar	33892256
Ceftibuten,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N)=N3)C(=O)N12	4099.8	Semi standard non polar	33892256
Ceftibuten,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1	4135.7	Semi standard non polar	33892256
Ceftibuten,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	4002.5	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N)=N1	4227.3	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1	4269.3	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4096.5	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)=CS1	4244.2	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4038.3	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(C1=NC(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)=CS1)[Si](C)(C)C(C)(C)C	4238.4	Semi standard non polar	33892256
Ceftibuten,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	4139.2	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)=CS1	4414.6	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)=CS1	3779.1	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)=CS1	5650.4	Standard polar	33892256
Ceftibuten,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4168.8	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3781.0	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	5444.2	Standard polar	33892256
Ceftibuten,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4362.5	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3885.2	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5411.0	Standard polar	33892256
Ceftibuten,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	4281.3	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	3853.3	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	5277.3	Standard polar	33892256
Ceftibuten,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	4318.3	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	3912.2	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](NC(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)C(=O)N12	5578.0	Standard polar	33892256
Ceftibuten,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	4229.8	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	3851.6	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	5339.7	Standard polar	33892256
Ceftibuten,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	4255.7	Semi standard non polar	33892256
Ceftibuten,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	3987.5	Standard non polar	33892256
Ceftibuten,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(C(=O)/C(=C\CC(=O)O)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	5275.9	Standard polar	33892256
Ceftibuten,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4486.4	Semi standard non polar	33892256
Ceftibuten,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4017.2	Standard non polar	33892256
Ceftibuten,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5221.2	Standard polar	33892256
Ceftibuten,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	4353.9	Semi standard non polar	33892256
Ceftibuten,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	3958.2	Standard non polar	33892256
Ceftibuten,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(/C(=C/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]23)[Si](C)(C)C(C)(C)C)=CS1	4990.3	Standard polar	33892256
Ceftibuten,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4407.5	Semi standard non polar	33892256
Ceftibuten,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4097.4	Standard non polar	33892256
Ceftibuten,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C/C=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4923.0	Standard polar	33892256
Ceftibuten,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4359.0	Semi standard non polar	33892256
Ceftibuten,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4076.7	Standard non polar	33892256
Ceftibuten,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=CCS[C@@H]2[C@H](N(C(=O)/C(=C\CC(=O)O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4967.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftibuten GC-MS (Non-derivatized) - 70eV, Positive	splash10-00l6-4429000000-9eb742eca3a39f7f33c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftibuten GC-MS (2 TMS) - 70eV, Positive	splash10-007c-5112290000-67c5009b631f19f5afd3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftibuten GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 10V, Positive-QTOF	splash10-00kf-1956200000-fb5911483fe37835ee05	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 20V, Positive-QTOF	splash10-00kf-1952000000-968eb058db01aac16058	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 40V, Positive-QTOF	splash10-05py-6900000000-5b91131b300dfce27ffe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 10V, Negative-QTOF	splash10-067i-0197100000-b92f44385691c61e259f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 20V, Negative-QTOF	splash10-0159-6497000000-897341155f6550b60c89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 40V, Negative-QTOF	splash10-052f-9210000000-0931070d4e68d3481619	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 10V, Positive-QTOF	splash10-03di-0206900000-56987e3ec4dfee8313a5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 20V, Positive-QTOF	splash10-0j5c-0889100000-10c0830632bb6ded7190	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 40V, Positive-QTOF	splash10-014i-0911000000-451f229108728ac430fd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 10V, Negative-QTOF	splash10-00xr-0129000000-5f07301226a0ae970229	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 20V, Negative-QTOF	splash10-00xr-1429000000-207cae2f67161059ada9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftibuten 40V, Negative-QTOF	splash10-052g-7913000000-5d44774d788cdc748a96	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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 DB01415	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01415	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01415

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4445419

KEGG Compound ID

C08117

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceftibuten

METLIN ID

Not Available

PubChem Compound

5282242

PDB ID

Not Available

ChEBI ID

3510

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Transporters

Enzyme Details

1. Solute carrier family 15 member 1

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides. May constitute a major route for the absorption of protein digestion end-products
Gene Name:: SLC15A1
Uniprot ID:: P46059
Molecular weight:: 78805.3

References

Ganapathy ME, Prasad PD, Mackenzie B, Ganapathy V, Leibach FH: Interaction of anionic cephalosporins with the intestinal and renal peptide transporters PEPT 1 and PEPT 2. Biochim Biophys Acta. 1997 Mar 13;1324(2):296-308. [PubMed:9092716 ]
Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]
Saito H, Okuda M, Terada T, Sasaki S, Inui K: Cloning and characterization of a rat H+/peptide cotransporter mediating absorption of beta-lactam antibiotics in the intestine and kidney. J Pharmacol Exp Ther. 1995 Dec;275(3):1631-7. [PubMed:8531138 ]
Terada T, Saito H, Mukai M, Inui K: Characterization of stably transfected kidney epithelial cell line expressing rat H+/peptide cotransporter PEPT1: localization of PEPT1 and transport of beta-lactam antibiotics. J Pharmacol Exp Ther. 1997 Jun;281(3):1415-21. [PubMed:9190878 ]
Terada T, Saito H, Mukai M, Inui K: Recognition of beta-lactam antibiotics by rat peptide transporters, PEPT1 and PEPT2, in LLC-PK1 cells. Am J Physiol. 1997 Nov;273(5 Pt 2):F706-11. [PubMed:9374833 ]
Tsuji A: Transporter-mediated Drug Interactions. Drug Metab Pharmacokinet. 2002;17(4):253-74. [PubMed:15618677 ]

Enzyme Details

2. Solute carrier family 15 member 2

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides
Gene Name:: SLC15A2
Uniprot ID:: Q16348
Molecular weight:: 81782.8

References

Ganapathy ME, Prasad PD, Mackenzie B, Ganapathy V, Leibach FH: Interaction of anionic cephalosporins with the intestinal and renal peptide transporters PEPT 1 and PEPT 2. Biochim Biophys Acta. 1997 Mar 13;1324(2):296-308. [PubMed:9092716 ]
Terada T, Saito H, Mukai M, Inui K: Recognition of beta-lactam antibiotics by rat peptide transporters, PEPT1 and PEPT2, in LLC-PK1 cells. Am J Physiol. 1997 Nov;273(5 Pt 2):F706-11. [PubMed:9374833 ]
Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]

Showing metabocard for Ceftibuten (HMDB0015485)

MOL for HMDB0015485 (Ceftibuten)

3D MOL for HMDB0015485 (Ceftibuten)

3D SDF for HMDB0015485 (Ceftibuten)

3D-SDF for HMDB0015485 (Ceftibuten)

PDB for HMDB0015485 (Ceftibuten)

3D PDB for HMDB0015485 (Ceftibuten)

SMILES for HMDB0015485 (Ceftibuten)

INCHI for HMDB0015485 (Ceftibuten)

Structure for HMDB0015485 (Ceftibuten)

3D Structure for HMDB0015485 (Ceftibuten)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References