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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References transporters (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014582

Secondary Accession Numbers

HMDB14582

Metabolite Identification

Common Name

Ceftazidime

Description

Ceftazidime, also known as CAZ or ceptaz, 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. Ceftazidime is a drug which is used for the treatment of patients with infections caused by susceptible strains of organisms in the following diseases: lower respiratory tract infections,skin and skin structure infections, urinary tract infections, bacterial septicemia, bone and joint infections, gynecologic infections, intra abdominal infections (including peritonitis), and central nervous system infections (including meningitis). Ceftazidime is a strong basic compound (based on its pKa). A third-generation cephalosporin antibiotic bearing pyridinium-1-ylmethyl and {imino}acetamido groups at positions 3 and 7, respectively, of the cephem skeleton.

Structure

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

438
  Mrv0541 02231214412D          

 38 41  0  0  1  0            999 V2000
    5.2223    0.6701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    0.2613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -3.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5152   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248    1.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    1.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 36  1  0  0  0  0
  9 36  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 17 11  1  1  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  2  0  0  0  0
 14 28  1  0  0  0  0
 14 37  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  6  0  0  0
 17 18  1  0  0  0  0
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 27 30  2  0  0  0  0
 28 33  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END

HMDB0014582
     RDKit          3D
Ceftazidime
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.6941    1.8998    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    0.9302   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2751   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    0.5643   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.0614    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.2767    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.1596   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.7462   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.0416   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.5472   -1.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7694   -0.3567   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -1.3891   -2.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.4251   -1.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.5760   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.4005   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.5035   -3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.1049   -4.1884 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9023    0.7757   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    0.9488   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.1105    0.3305 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1670    0.0091    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -1.0158    2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -2.1639    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -2.2749    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -1.2307   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7770    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    1.6042    0.4843 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.4521   -1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8002   -0.9632    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -1.3626    2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -2.0699    3.9939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.8251    3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.1893    3.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -1.2170    2.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316    1.5017   -2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    1.5821   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    1.9495   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    2.2700    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292    2.7775   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3622    1.4385    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -0.9899    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -0.7611   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    0.1169   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.4178    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.0316   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    1.1744   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    1.9046    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8775    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -0.9308    3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -2.9806    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -3.1659   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973   -1.3555   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.1933    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.2891    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.4134   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -1.2412    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.4062    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -3.1588    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    2.7820   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 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
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 28 10  1  0
 34 29  1  0
 28 13  1  0
 25 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  9 44  1  0
 10 45  1  6
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  6
 30 56  1  0
 33 57  1  0
 33 58  1  0
 37 59  1  0
M  CHG  2  17  -1  20   1
M  END

438
  Mrv0541 02231214412D          

 38 41  0  0  1  0            999 V2000
    5.2223    0.6701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    0.2613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -3.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5152   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248    1.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    1.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3644    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 36  1  0  0  0  0
  9 36  2  0  0  0  0
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 10 19  1  0  0  0  0
 17 11  1  1  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
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 14 37  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 33  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END
> <DATABASE_ID>
HMDB0014582

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1

> <INCHI_KEY>
ORFOPKXBNMVMKC-DWVKKRMSSA-N

> <FORMULA>
C22H22N6O7S2

> <MOLECULAR_WEIGHT>
546.576

> <EXACT_MASS>
546.099138468

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05687027305248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.1217156526121475

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.159095320990166

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.768974344324722

> <JCHEM_PKA_STRONGEST_BASIC>
4.260694570217112

> <JCHEM_POLAR_SURFACE_AREA>
191.22

> <JCHEM_REFRACTIVITY>
143.8809

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftazidime

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014582
     RDKit          3D
Ceftazidime
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.6941    1.8998    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    0.9302   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2751   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    0.5643   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.0614    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.2767    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.1596   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.7462   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.0416   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.5472   -1.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7694   -0.3567   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -1.3891   -2.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.4251   -1.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.5760   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.4005   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.5035   -3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.1049   -4.1884 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9023    0.7757   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    0.9488   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.1105    0.3305 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1670    0.0091    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -1.0158    2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -2.1639    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -2.2749    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -1.2307   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7770    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    1.6042    0.4843 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.4521   -1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8002   -0.9632    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -1.3626    2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -2.0699    3.9939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.8251    3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.1893    3.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -1.2170    2.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316    1.5017   -2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    1.5821   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    1.9495   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    2.2700    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292    2.7775   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3622    1.4385    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -0.9899    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -0.7611   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    0.1169   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.4178    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.0316   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    1.1744   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    1.9046    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8775    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -0.9308    3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -2.9806    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -3.1659   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973   -1.3555   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.1933    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.2891    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.4134   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -1.2412    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.4062    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -3.1588    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    2.7820   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 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
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 28 10  1  0
 34 29  1  0
 28 13  1  0
 25 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  9 44  1  0
 10 45  1  6
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  6
 30 56  1  0
 33 57  1  0
 33 58  1  0
 37 59  1  0
M  CHG  2  17  -1  20   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 438                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       9.748   1.251   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      20.273   0.488   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      13.721   4.658   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.415   6.641   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      11.082   6.641   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.611   2.806   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.407  -1.655   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      14.690  -5.719   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      12.115  -5.023   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      11.082   3.561   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      13.721   0.923   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.747   3.561   0.000  0.00  0.00           N+1
HETATM   13  N   UNK     0      15.895  -1.259   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      18.340   2.060   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      20.849   3.171   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.082   2.021   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.635   2.015   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.635   3.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.748   4.331   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.415   3.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415   2.021   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.081   4.331   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.748   5.871   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.210   1.319   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.297   0.228   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747   2.021   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.414   4.331   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.785   0.623   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414   1.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.080   3.561   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.080   2.021   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.005  -3.141   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.980  -0.348   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.518  -2.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.492  -3.543   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.603  -4.628   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.878   1.976   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      11.398   0.830   0.000  0.00  0.00           H+0
CONECT    1   16   21                                                       
CONECT    2   33   37                                                       
CONECT    3   18                                                            
CONECT    4   23                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   13   32                                                       
CONECT    8   36                                                            
CONECT    9   36                                                            
CONECT   10   16   18   19                                                  
CONECT   11   17   24                                                       
CONECT   12   22   26   27                                                  
CONECT   13    7   25                                                       
CONECT   14   28   37                                                       
CONECT   15   37                                                            
CONECT   16    1   10   17   38                                             
CONECT   17   11   16   18                                                  
CONECT   18    3   10   17                                                  
CONECT   19   10   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21    1   20                                                       
CONECT   22   12   20                                                       
CONECT   23    4    5   19                                                  
CONECT   24    6   11   25                                                  
CONECT   25   13   24   28                                                  
CONECT   26   12   29                                                       
CONECT   27   12   30                                                       
CONECT   28   14   25   33                                                  
CONECT   29   26   31                                                       
CONECT   30   27   31                                                       
CONECT   31   29   30                                                       
CONECT   32    7   34   35   36                                             
CONECT   33    2   28                                                       
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36    8    9   32                                                  
CONECT   37    2   14   15                                                  
CONECT   38   16                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

COMPND    HMDB0014582
HETATM    1  C1  UNL     1      -6.694   1.900   0.282  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.284   0.930  -0.816  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.212  -0.275  -0.663  1.00  0.00           C  
HETATM    4  O1  UNL     1      -4.941   0.564  -0.717  1.00  0.00           O  
HETATM    5  N1  UNL     1      -4.484  -0.061   0.411  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.210  -0.277   0.599  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.289   0.160  -0.409  1.00  0.00           C  
HETATM    8  O2  UNL     1      -2.808   0.746  -1.434  1.00  0.00           O  
HETATM    9  N2  UNL     1      -0.897   0.042  -0.446  1.00  0.00           N  
HETATM   10  C6  UNL     1      -0.136   0.547  -1.549  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.769  -0.357  -2.254  1.00  0.00           C  
HETATM   12  O3  UNL     1       0.593  -1.389  -2.944  1.00  0.00           O  
HETATM   13  N3  UNL     1       1.867   0.425  -1.824  1.00  0.00           N  
HETATM   14  C8  UNL     1       3.312   0.576  -1.754  1.00  0.00           C  
HETATM   15  C9  UNL     1       4.014   0.400  -3.016  1.00  0.00           C  
HETATM   16  O4  UNL     1       5.243   0.504  -3.109  1.00  0.00           O  
HETATM   17  O5  UNL     1       3.344   0.105  -4.188  1.00  0.00           O1-
HETATM   18  C10 UNL     1       3.902   0.776  -0.584  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.362   0.949  -0.450  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.999  -0.111   0.331  1.00  0.00           N1+
HETATM   21  C12 UNL     1       6.167   0.009   1.650  1.00  0.00           C  
HETATM   22  C13 UNL     1       6.772  -1.016   2.389  1.00  0.00           C  
HETATM   23  C14 UNL     1       7.203  -2.164   1.763  1.00  0.00           C  
HETATM   24  C15 UNL     1       7.026  -2.275   0.417  1.00  0.00           C  
HETATM   25  C16 UNL     1       6.419  -1.231  -0.283  1.00  0.00           C  
HETATM   26  C17 UNL     1       3.072   0.777   0.667  1.00  0.00           C  
HETATM   27  S1  UNL     1       1.487   1.604   0.484  1.00  0.00           S  
HETATM   28  C18 UNL     1       1.020   1.452  -1.239  1.00  0.00           C  
HETATM   29  C19 UNL     1      -2.800  -0.963   1.862  1.00  0.00           C  
HETATM   30  C20 UNL     1      -3.723  -1.363   2.801  1.00  0.00           C  
HETATM   31  S2  UNL     1      -2.732  -2.070   3.994  1.00  0.00           S  
HETATM   32  C21 UNL     1      -1.215  -1.825   3.248  1.00  0.00           C  
HETATM   33  N5  UNL     1       0.106  -2.189   3.718  1.00  0.00           N  
HETATM   34  N6  UNL     1      -1.547  -1.217   2.130  1.00  0.00           N  
HETATM   35  C22 UNL     1      -6.532   1.502  -2.158  1.00  0.00           C  
HETATM   36  O6  UNL     1      -5.591   1.582  -2.976  1.00  0.00           O  
HETATM   37  O7  UNL     1      -7.785   1.950  -2.526  1.00  0.00           O  
HETATM   38  H1  UNL     1      -5.797   2.270   0.830  1.00  0.00           H  
HETATM   39  H2  UNL     1      -7.229   2.777  -0.132  1.00  0.00           H  
HETATM   40  H3  UNL     1      -7.362   1.439   1.036  1.00  0.00           H  
HETATM   41  H4  UNL     1      -6.785  -0.990   0.066  1.00  0.00           H  
HETATM   42  H5  UNL     1      -7.336  -0.761  -1.654  1.00  0.00           H  
HETATM   43  H6  UNL     1      -8.203   0.117  -0.383  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.386  -0.418   0.330  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.813   1.032  -2.296  1.00  0.00           H  
HETATM   46  H9  UNL     1       5.884   1.174  -1.363  1.00  0.00           H  
HETATM   47  H10 UNL     1       5.532   1.905   0.184  1.00  0.00           H  
HETATM   48  H11 UNL     1       5.866   0.877   2.212  1.00  0.00           H  
HETATM   49  H12 UNL     1       6.914  -0.931   3.461  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.680  -2.981   2.325  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.359  -3.166  -0.086  1.00  0.00           H  
HETATM   52  H15 UNL     1       6.297  -1.356  -1.350  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.666   1.193   1.513  1.00  0.00           H  
HETATM   54  H17 UNL     1       2.871  -0.289   0.988  1.00  0.00           H  
HETATM   55  H18 UNL     1       0.952   2.413  -1.797  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.825  -1.241   2.763  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.704  -1.406   4.032  1.00  0.00           H  
HETATM   58  H21 UNL     1       0.398  -3.159   3.727  1.00  0.00           H  
HETATM   59  H22 UNL     1      -8.178   2.782  -2.124  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    4   35
CONECT    3   41   42   43
CONECT    4    5
CONECT    5    6    6
CONECT    6    7   29
CONECT    7    8    8    9
CONECT    9   10   44
CONECT   10   11   28   45
CONECT   11   12   12   13
CONECT   13   14   28
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   18   19   26
CONECT   19   20   46   47
CONECT   20   21   21   25
CONECT   21   22   48
CONECT   22   23   23   49
CONECT   23   24   50
CONECT   24   25   25   51
CONECT   25   52
CONECT   26   27   53   54
CONECT   27   28
CONECT   28   55
CONECT   29   30   30   34
CONECT   30   31   56
CONECT   31   32
CONECT   32   33   34   34
CONECT   33   57   58
CONECT   35   36   36   37
CONECT   37   59
END

HMDB0014582
     RDKit          3D
Ceftazidime
 59 62  0  0  0  0  0  0  0  0999 V2000
   -6.6941    1.8998    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    0.9302   -0.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125   -0.2751   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407    0.5643   -0.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.0614    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.2767    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2886    0.1596   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8084    0.7462   -1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    0.0416   -0.4459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.5472   -1.5495 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7694   -0.3567   -2.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -1.3891   -2.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    0.4251   -1.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.5760   -1.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139    0.4005   -3.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430    0.5035   -3.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.1049   -4.1884 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.9023    0.7757   -0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616    0.9488   -0.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9988   -0.1105    0.3305 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.1670    0.0091    1.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7718   -1.0158    2.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027   -2.1639    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0265   -2.2749    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -1.2307   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0718    0.7770    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    1.6042    0.4843 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.4521   -1.2388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8002   -0.9632    1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7233   -1.3626    2.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320   -2.0699    3.9939 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154   -1.8251    3.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -2.1893    3.7183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470   -1.2170    2.1297 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316    1.5017   -2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    1.5821   -2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    1.9495   -2.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7971    2.2700    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2292    2.7775   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3622    1.4385    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -0.9899    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362   -0.7611   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2031    0.1169   -0.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.4178    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128    1.0316   -2.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8838    1.1744   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5319    1.9046    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    0.8775    2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9140   -0.9308    3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802   -2.9806    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -3.1659   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973   -1.3555   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6656    1.1933    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -0.2891    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519    2.4134   -1.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -1.2412    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036   -1.4062    4.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3979   -3.1588    3.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1781    2.7820   -2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 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
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
  2 35  1  0
 35 36  2  0
 35 37  1  0
 28 10  1  0
 34 29  1  0
 28 13  1  0
 25 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
  9 44  1  0
 10 45  1  6
 19 46  1  0
 19 47  1  0
 21 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 28 55  1  6
 30 56  1  0
 33 57  1  0
 33 58  1  0
 37 59  1  0
M  CHG  2  17  -1  20   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	ChEBI
CAZ	ChEBI
Ceftazidima	ChEBI
Ceftazidime anhydrous	ChEBI
Ceftazidimum	ChEBI
Ceptaz	Kegg
Fortaz	Kegg
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-8-oxo-3-(pyridinium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Pentahydrate, ceftazidime	HMDB
Fortum	HMDB
Anhydrous, ceftazidime	HMDB
Ceftazidime pentahydrate	HMDB
Tazidime	HMDB

Chemical Formula

C₂₂H₂₂N₆O₇S₂

Average Molecular Weight

546.576

Monoisotopic Molecular Weight

546.099138468

IUPAC Name

1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

Traditional Name

ceftazidime

CAS Registry Number

78439-06-2

SMILES

[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1

InChI Identifier

InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1

InChI Key

ORFOPKXBNMVMKC-DWVKKRMSSA-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
Dicarboxylic acid or derivatives
1,3-thiazol-2-amine
Pyridine
Pyridinium
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Amino acid or derivatives
Azetidine
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary carboxylic acid amide
Thioether
Hemithioaminal
Dialkylthioether
Azacycle
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organic oxide
Organic oxygen compound
Organic salt
Organonitrogen compound
Organic zwitterion
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3508 )
oxime O-ether (CHEBI:3508 )

Ontology

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	0.0057 g/L	Not Available
LogP	-1.60	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	218.224	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001077

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0057 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-4.1	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	191.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	143.88 m³·mol⁻¹	ChemAxon
Polarizability	51.06 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]-	251.2	30932474
DeepCCS	[M+Na]+	225.682	30932474
AllCCS	[M+H]+	213.8	32859911
AllCCS	[M+H-H2O]+	212.5	32859911
AllCCS	[M+NH4]+	214.9	32859911
AllCCS	[M+Na]+	215.3	32859911
AllCCS	[M-H]-	202.5	32859911
AllCCS	[M+Na-2H]-	203.5	32859911
AllCCS	[M+HCOO]-	204.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.73 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0591 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.7 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2435.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	174.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	147.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	67.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	378.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	575.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	171.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	929.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	221.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1275.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	300.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	246.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	142.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	54.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftazidime	[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	5338.0	Standard polar	33892256
Ceftazidime	[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	3774.1	Standard non polar	33892256
Ceftazidime	[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1	4657.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftazidime,1TMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	4210.2	Semi standard non polar	33892256
Ceftazidime,1TMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	4273.0	Semi standard non polar	33892256
Ceftazidime,1TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O	4087.2	Semi standard non polar	33892256
Ceftazidime,2TMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4206.8	Semi standard non polar	33892256
Ceftazidime,2TMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3781.9	Standard non polar	33892256
Ceftazidime,2TMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	6406.2	Standard polar	33892256
Ceftazidime,2TMS,isomer #2	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	4013.9	Semi standard non polar	33892256
Ceftazidime,2TMS,isomer #2	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	3812.6	Standard non polar	33892256
Ceftazidime,2TMS,isomer #2	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	6331.8	Standard polar	33892256
Ceftazidime,2TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	4112.3	Semi standard non polar	33892256
Ceftazidime,2TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	3817.2	Standard non polar	33892256
Ceftazidime,2TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	6347.0	Standard polar	33892256
Ceftazidime,2TMS,isomer #4	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	4151.9	Semi standard non polar	33892256
Ceftazidime,2TMS,isomer #4	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	3866.3	Standard non polar	33892256
Ceftazidime,2TMS,isomer #4	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	6563.6	Standard polar	33892256
Ceftazidime,3TMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4043.0	Semi standard non polar	33892256
Ceftazidime,3TMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3833.9	Standard non polar	33892256
Ceftazidime,3TMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	5804.0	Standard polar	33892256
Ceftazidime,3TMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4091.8	Semi standard non polar	33892256
Ceftazidime,3TMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3839.3	Standard non polar	33892256
Ceftazidime,3TMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	5982.2	Standard polar	33892256
Ceftazidime,3TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	4032.9	Semi standard non polar	33892256
Ceftazidime,3TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	3901.3	Standard non polar	33892256
Ceftazidime,3TMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	5957.1	Standard polar	33892256
Ceftazidime,4TMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4019.0	Semi standard non polar	33892256
Ceftazidime,4TMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3902.1	Standard non polar	33892256
Ceftazidime,4TMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	5437.0	Standard polar	33892256
Ceftazidime,1TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4371.3	Semi standard non polar	33892256
Ceftazidime,1TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4400.9	Semi standard non polar	33892256
Ceftazidime,1TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O	4258.4	Semi standard non polar	33892256
Ceftazidime,2TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4483.6	Semi standard non polar	33892256
Ceftazidime,2TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4158.7	Standard non polar	33892256
Ceftazidime,2TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	6280.8	Standard polar	33892256
Ceftazidime,2TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4345.5	Semi standard non polar	33892256
Ceftazidime,2TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4171.9	Standard non polar	33892256
Ceftazidime,2TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	6252.5	Standard polar	33892256
Ceftazidime,2TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4384.1	Semi standard non polar	33892256
Ceftazidime,2TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4191.3	Standard non polar	33892256
Ceftazidime,2TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	6236.5	Standard polar	33892256
Ceftazidime,2TBDMS,isomer #4	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4463.6	Semi standard non polar	33892256
Ceftazidime,2TBDMS,isomer #4	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4244.5	Standard non polar	33892256
Ceftazidime,2TBDMS,isomer #4	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O	6397.2	Standard polar	33892256
Ceftazidime,3TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4498.9	Semi standard non polar	33892256
Ceftazidime,3TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4381.6	Standard non polar	33892256
Ceftazidime,3TBDMS,isomer #1	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	5789.4	Standard polar	33892256
Ceftazidime,3TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4567.0	Semi standard non polar	33892256
Ceftazidime,3TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4420.9	Standard non polar	33892256
Ceftazidime,3TBDMS,isomer #2	CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	5896.0	Standard polar	33892256
Ceftazidime,3TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[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)C(=O)O	4520.7	Semi standard non polar	33892256
Ceftazidime,3TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[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)C(=O)O	4469.7	Standard non polar	33892256
Ceftazidime,3TBDMS,isomer #3	CC(C)(O/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CS[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)C(=O)O	5877.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fb9-9681160000-8d070b22df5da67959c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (1 TMS) - 70eV, Positive	splash10-0076-9412121000-eb6fcb1d7bff5b5740d8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS ("Ceftazidime,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , negative-QTOF	splash10-0udi-1900000000-35c537be0b49e8347500	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , negative-QTOF	splash10-0udi-3900000000-f8108350d09aeabb208f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , negative-QTOF	splash10-0pb9-9600000000-3a117de626550cd6bd1e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , negative-QTOF	splash10-0a4i-9200000000-42d1f87964b083915995	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , negative-QTOF	splash10-0a4i-9100000000-9b08b7904165504611b6	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , positive-QTOF	splash10-014j-0115900000-d76de6ad1809c0528b8c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , positive-QTOF	splash10-0006-1910000000-cb7ea1c7b4b139a7336e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , positive-QTOF	splash10-01tl-3900000000-07fadc61e1b566ec14ba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , positive-QTOF	splash10-004i-5900000000-e92b85ec9fabd9a4c1fe	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime LC-ESI-QFT , positive-QTOF	splash10-004i-7900000000-548213f534e499ba783b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime 45V, Positive-QTOF	splash10-0006-1910000000-65431915e349356c7c1b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime 15V, Positive-QTOF	splash10-014j-0115900000-9ad2a534e640ea11a3ed	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime 15V, Negative-QTOF	splash10-0udi-1900000000-4950d2132b208ec5d384	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Ceftazidime 30V, Negative-QTOF	splash10-0udi-3900000000-14f37c649573c40395a9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 10V, Positive-QTOF	splash10-0002-3000090000-ddd9d3e45c1a4a2b2fe1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 20V, Positive-QTOF	splash10-0udj-3003090000-b9d509184493350fa947	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 40V, Positive-QTOF	splash10-0076-9000000000-07cddb7d4d0578489549	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 10V, Negative-QTOF	splash10-0002-1000090000-1e425f398c7593cf9579	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 20V, Negative-QTOF	splash10-0002-3000390000-5eb1fef4c62c4bd6f76a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 40V, Negative-QTOF	splash10-0a4l-9000000000-416ed39c2b7232bc4815	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 10V, Positive-QTOF	splash10-000b-0040190000-ef35cf4bfec6d17b0420	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 20V, Positive-QTOF	splash10-000l-5390760000-4fe00424f5859481cc67	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 40V, Positive-QTOF	splash10-0006-9311110000-ac11f8fa881f684bcd4a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 10V, Negative-QTOF	splash10-0a4i-0000900000-1e6315ac62adbda9f59a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftazidime 20V, Negative-QTOF	splash10-0a59-1102900000-7b724201fe64e25739d7	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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 DB00438	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00438	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00438

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4587145

KEGG Compound ID

C06889

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceftazidime

METLIN ID

Not Available

PubChem Compound

5481173

PDB ID

Not Available

ChEBI ID

3508

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 22 member 5

General function:: Involved in ion transmembrane transporter activity
Specific function:: Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:: SLC22A5
Uniprot ID:: O76082
Molecular weight:: 62751.1

References

Ganapathy ME, Huang W, Rajan DP, Carter AL, Sugawara M, Iseki K, Leibach FH, Ganapathy V: beta-lactam antibiotics as substrates for OCTN2, an organic cation/carnitine transporter. J Biol Chem. 2000 Jan 21;275(3):1699-707. [PubMed:10636865 ]

Enzyme Details

2. 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, Huang W, Rajan DP, Carter AL, Sugawara M, Iseki K, Leibach FH, Ganapathy V: beta-lactam antibiotics as substrates for OCTN2, an organic cation/carnitine transporter. J Biol Chem. 2000 Jan 21;275(3):1699-707. [PubMed:10636865 ]
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 ]

Enzyme Details

3. 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, Huang W, Rajan DP, Carter AL, Sugawara M, Iseki K, Leibach FH, Ganapathy V: beta-lactam antibiotics as substrates for OCTN2, an organic cation/carnitine transporter. J Biol Chem. 2000 Jan 21;275(3):1699-707. [PubMed:10636865 ]
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 ]

Enzyme Details

4. Solute carrier family 22 member 6

General function:: Involved in ion transmembrane transporter activity
Specific function:: Involved in the renal elimination of endogenous and exogenous organic anions. Functions as organic anion exchanger when the uptake of one molecule of organic anion is coupled with an efflux of one molecule of endogenous dicarboxylic acid (glutarate, ketoglutarate, etc). Mediates the sodium-independent uptake of 2,3-dimercapto-1-propanesulfonic acid (DMPS). Mediates the sodium-independent uptake of p- aminohippurate (PAH), ochratoxin (OTA), acyclovir (ACV), 3'-azido- 3-'deoxythymidine (AZT), cimetidine (CMD), 2,4-dichloro- phenoxyacetate (2,4-D), hippurate (HA), indoleacetate (IA), indoxyl sulfate (IS) and 3-carboxy-4-methyl-5-propyl-2- furanpropionate (CMPF), cidofovir, adefovir, 9-(2- phosphonylmethoxyethyl) guanine (PMEG), 9-(2- phosphonylmethoxyethyl) diaminopurine (PMEDAP) and edaravone sulfate. PAH uptake is inhibited by p- chloromercuribenzenesulphonate (PCMBS), diethyl pyrocarbonate (DEPC), sulindac, diclofenac, carprofen, glutarate and okadaic acid. PAH uptake is inhibited by benzothiazolylcysteine (BTC), S-chlorotrifluoroethylcysteine (CTFC), cysteine S-conjugates S-dichlorovinylcysteine (DCVC), furosemide, steviol, phorbol 12-myristate 13-acetate (PMA), calcium ionophore A23187, benzylpenicillin, furosemide, indomethacin, bumetamide, losartan, probenecid, phenol red, urate, and alpha-ketoglutarate
Gene Name:: SLC22A6
Uniprot ID:: Q4U2R8
Molecular weight:: 61815.8

References

Jariyawat S, Sekine T, Takeda M, Apiwattanakul N, Kanai Y, Sophasan S, Endou H: The interaction and transport of beta-lactam antibiotics with the cloned rat renal organic anion transporter 1. J Pharmacol Exp Ther. 1999 Aug;290(2):672-7. [PubMed:10411577 ]

Showing metabocard for Ceftazidime (HMDB0014582)

MOL for HMDB0014582 (Ceftazidime)

3D MOL for HMDB0014582 (Ceftazidime)

3D SDF for HMDB0014582 (Ceftazidime)

3D-SDF for HMDB0014582 (Ceftazidime)

PDB for HMDB0014582 (Ceftazidime)

3D PDB for HMDB0014582 (Ceftazidime)

SMILES for HMDB0014582 (Ceftazidime)

INCHI for HMDB0014582 (Ceftazidime)

Structure for HMDB0014582 (Ceftazidime)

3D Structure for HMDB0014582 (Ceftazidime)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References

References

References