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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:43:57 UTC

Update Date

2022-03-07 02:57:12 UTC

HMDB ID

HMDB0041851

Secondary Accession Numbers

HMDB41851

Metabolite Identification

Common Name

Cefpimizole

Description

Cefpimizole is an antibiotic that belongs to the class of compounds known as cephalosporins (PMID: 3312705 ). Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to an oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. It is an anti-bacterial agent used in the treatment of uncomplicated genital or rectal infections (PMID: 3041630 ). Cefpimizole is also used to treat urethral infections caused by penicillinase-producing Neisseria gonorrhea (PPNG) (PMID: 6270834 ). It shows significant antibacterial activity against Pseudomonas aeruginosa, most members of the family Enterobacteriaceae, most Staphylococcus species, non-enterococcal Streptococcus species, Haemophilus influenzae, and Neisseria species (PMID: 4026275 ). It works by disrupting the synthesis of the peptidoglycan layer forming the bacterial cell wall. Cefpimizole is only found in individuals who have used or consumed this drug.

Structure

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


  Mrv0541 09131211432D          

 49 53  0  0  0  0            999 V2000
   -2.4784   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7632   -3.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5871   -3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0364   -4.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.6260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2312    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    1.8010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 20 19  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  2  0  0  0  0
 29 19  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 18 31  1  1  0  0  0
 31 24  2  0  0  0  0
 21 32  1  6  0  0  0
 32 23  2  0  0  0  0
 33  9  2  0  0  0  0
 33 10  1  0  0  0  0
 33 12  1  0  0  0  0
 34 22  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 23 35  1  4  0  0  0
 24 36  1  4  0  0  0
 37 25  2  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 45 13  1  0  0  0  0
 45 26  1  0  0  0  0
 46 11  1  0  0  0  0
 46 42  1  0  0  0  0
 46 43  2  0  0  0  0
 46 44  2  0  0  0  0
 18 47  1  1  0  0  0
 21 48  1  1  0  0  0
 26 49  1  1  0  0  0
M  CHG  2  33   1  42  -1
M  END

HMDB0041851
     RDKit          3D
Cefpimizole
 72 76  0  0  0  0  0  0  0  0999 V2000
    0.6976   -1.0993   -3.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -1.2873   -2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -2.0695   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.6892   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.8570   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.6819   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -0.9042    0.0101 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1931   -0.3224   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468    0.4169   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554    0.5620    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    1.3649    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871    0.4599    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968    1.4107    0.3517 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.9636    2.4661   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    0.5253    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    2.1051    1.8676 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3792   -0.0530    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.7864    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -0.2654    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    0.7201    1.7203 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    1.1428    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4234    0.6600    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6029   -0.5493    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -1.0997    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.2800    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.4983    0.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7418   -0.0813    1.6628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    0.8146    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    0.9485    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    1.6249    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    1.5401   -0.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183    2.4274   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    3.0990   -0.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    2.6060    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749    3.1061    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519    2.6981    2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7980    4.1313    1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -1.5053   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -2.5434    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -3.4923   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -3.4283   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -2.3866   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.4465   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.3787   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.3782   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.1159   -0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -2.2131   -3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -2.3558    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -2.4037   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.4336   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    0.8962   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    1.8015    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1630   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -0.3286    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612   -0.0375   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    0.0655    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -1.2700    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    0.3430    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.1143    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    2.1827   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.4989    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -3.1292    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.3297   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    1.3875    3.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630    2.6225   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7607    3.8557   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602    3.8276    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -2.6093    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6087   -4.1629   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495   -2.3347   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.6332   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 26 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 22 44  1  0
 44 45  2  0
 44 46  1  0
 46  4  1  0
 18  7  1  0
 46 21  1  0
 34 30  2  0
 43 38  1  0
  3 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  6
 22 61  1  6
 25 62  1  0
 26 63  1  6
 29 64  1  0
 32 65  1  0
 33 66  1  0
 37 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
M  CHG  2   7   1  16  -1
M  END


  Mrv0541 09131211432D          

 49 53  0  0  0  0            999 V2000
   -2.4784   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830   -4.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5871   -3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261   -3.4604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -4.4978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    1.8010    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -4.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617   -3.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    2.6260    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2312    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    1.8010    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 20 19  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 21  1  0  0  0  0
 27 20  1  0  0  0  0
 28 22  1  0  0  0  0
 29 14  2  0  0  0  0
 29 19  1  0  0  0  0
 30 14  1  0  0  0  0
 30 20  1  0  0  0  0
 18 31  1  1  0  0  0
 31 24  2  0  0  0  0
 21 32  1  6  0  0  0
 32 23  2  0  0  0  0
 33  9  2  0  0  0  0
 33 10  1  0  0  0  0
 33 12  1  0  0  0  0
 34 22  1  0  0  0  0
 34 25  1  0  0  0  0
 34 26  1  0  0  0  0
 23 35  1  4  0  0  0
 24 36  1  4  0  0  0
 37 25  2  0  0  0  0
 38 27  2  0  0  0  0
 39 27  1  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
 45 13  1  0  0  0  0
 45 26  1  0  0  0  0
 46 11  1  0  0  0  0
 46 42  1  0  0  0  0
 46 43  2  0  0  0  0
 46 44  2  0  0  0  0
 18 47  1  1  0  0  0
 21 48  1  1  0  0  0
 26 49  1  1  0  0  0
M  CHG  2  33   1  42  -1
M  END
> <DATABASE_ID>
HMDB0041851

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](N=C(O)C1=C(NC=N1)C(O)=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(C[N+]3=CC=C(CCS([O-])(=O)=O)C=C3)CS[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1

> <INCHI_KEY>
LNZMRLHZGOBKAN-KAWPREARSA-N

> <FORMULA>
C28H26N6O10S2

> <MOLECULAR_WEIGHT>
670.67

> <EXACT_MASS>
670.115182462

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
64.27791463069582

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-2-carboxy-7-{[(2R)-2-{[(5-carboxy-1H-imidazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-(2-sulfonatoethyl)pyridin-1-ium

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-5.545046060598577

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.3234665991468044

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.626819932692217

> <JCHEM_PKA_STRONGEST_BASIC>
3.79085246291734

> <JCHEM_POLAR_SURFACE_AREA>
249.84999999999997

> <JCHEM_REFRACTIVITY>
162.26090000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(6R,7R)-2-carboxy-7-{[(2R)-2-{[(5-carboxy-1H-imidazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-(2-sulfonatoethyl)pyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041851
     RDKit          3D
Cefpimizole
 72 76  0  0  0  0  0  0  0  0999 V2000
    0.6976   -1.0993   -3.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -1.2873   -2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -2.0695   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.6892   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.8570   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.6819   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -0.9042    0.0101 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1931   -0.3224   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468    0.4169   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554    0.5620    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    1.3649    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871    0.4599    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968    1.4107    0.3517 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.9636    2.4661   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    0.5253    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    2.1051    1.8676 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3792   -0.0530    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.7864    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -0.2654    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    0.7201    1.7203 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    1.1428    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4234    0.6600    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6029   -0.5493    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -1.0997    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.2800    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.4983    0.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7418   -0.0813    1.6628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    0.8146    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    0.9485    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    1.6249    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    1.5401   -0.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183    2.4274   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    3.0990   -0.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    2.6060    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749    3.1061    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519    2.6981    2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7980    4.1313    1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -1.5053   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -2.5434    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -3.4923   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -3.4283   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -2.3866   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.4465   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.3787   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.3782   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.1159   -0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -2.2131   -3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -2.3558    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -2.4037   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.4336   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    0.8962   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    1.8015    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1630   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -0.3286    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612   -0.0375   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    0.0655    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -1.2700    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    0.3430    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.1143    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    2.1827   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.4989    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -3.1292    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.3297   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    1.3875    3.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630    2.6225   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7607    3.8557   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602    3.8276    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -2.6093    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -4.3235    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087   -4.1629   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495   -2.3347   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.6332   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 26 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 22 44  1  0
 44 45  2  0
 44 46  1  0
 46  4  1  0
 18  7  1  0
 46 21  1  0
 34 30  2  0
 43 38  1  0
  3 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  6
 22 61  1  6
 25 62  1  0
 26 63  1  6
 29 64  1  0
 32 65  1  0
 33 66  1  0
 37 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
M  CHG  2   7   1  16  -1
M  END

HEADER    PROTEIN                                 13-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-12         0                                  
HETATM    1  C   UNK     0      -4.626  -0.648   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.228  -2.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.537   0.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.740  -2.534   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.050   0.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.158   3.362   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.824   1.052   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.491   1.052   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.824   4.132   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.490   1.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.825   1.822   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.157   4.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.823   1.822   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.902  -7.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.158   1.822   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.651  -1.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.823   3.362   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.164  -1.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.456  -5.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.425  -7.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.616   1.822   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.489   4.132   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.925  -0.755   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.854  -4.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.616   3.362   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.156   1.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.963  -7.024   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.489   5.672   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.982  -6.459   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      -0.586  -8.396   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.235  -3.331   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       0.527   0.733   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       8.490   3.362   0.000  0.00  0.00           N+1
HETATM   34  N   UNK     0       3.156   3.362   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       2.413  -1.153   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.342  -4.022   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.527   4.451   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.801  -8.315   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.662  -5.652   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.156   6.442   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.823   6.442   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      13.825   4.902   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0      15.365   3.362   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.285   3.362   0.000  0.00  0.00           O+0
HETATM   45  S   UNK     0       4.489   1.052   0.000  0.00  0.00           S+0
HETATM   46  S   UNK     0      13.825   3.362   0.000  0.00  0.00           S+0
HETATM   47  H   UNK     0      -0.562  -0.356   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.193   2.411   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.757   0.334   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   16                                                       
CONECT    5    3   16                                                       
CONECT    6    9   15                                                       
CONECT    7   10   15                                                       
CONECT    8   11   15                                                       
CONECT    9    6   33                                                       
CONECT   10    7   33                                                       
CONECT   11    8   46                                                       
CONECT   12   17   33                                                       
CONECT   13   17   45                                                       
CONECT   14   29   30                                                       
CONECT   15    6    7    8                                                  
CONECT   16    4    5   18                                                  
CONECT   17   12   13   22                                                  
CONECT   18   16   23   31   47                                             
CONECT   19   20   24   29                                                  
CONECT   20   19   27   30                                                  
CONECT   21   25   26   32   48                                             
CONECT   22   17   28   34                                                  
CONECT   23   18   32   35                                                  
CONECT   24   19   31   36                                                  
CONECT   25   21   34   37                                                  
CONECT   26   21   34   45   49                                             
CONECT   27   20   38   39                                                  
CONECT   28   22   40   41                                                  
CONECT   29   14   19                                                       
CONECT   30   14   20                                                       
CONECT   31   18   24                                                       
CONECT   32   21   23                                                       
CONECT   33    9   10   12                                                  
CONECT   34   22   25   26                                                  
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   27                                                            
CONECT   39   27                                                            
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   46                                                            
CONECT   43   46                                                            
CONECT   44   46                                                            
CONECT   45   13   26                                                       
CONECT   46   11   42   43   44                                             
CONECT   47   18                                                            
CONECT   48   21                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0041851
HETATM    1  O1  UNL     1       0.698  -1.099  -3.270  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.570  -1.287  -2.334  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.615  -2.070  -2.695  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.400  -0.689  -1.029  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.242  -0.857  -0.058  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.455  -1.682  -0.195  1.00  0.00           C  
HETATM    7  N1  UNL     1       4.668  -0.904   0.010  1.00  0.00           N1+
HETATM    8  C5  UNL     1       5.193  -0.322  -1.083  1.00  0.00           C  
HETATM    9  C6  UNL     1       6.347   0.417  -0.948  1.00  0.00           C  
HETATM   10  C7  UNL     1       6.955   0.562   0.274  1.00  0.00           C  
HETATM   11  C8  UNL     1       8.203   1.365   0.404  1.00  0.00           C  
HETATM   12  C9  UNL     1       9.387   0.460   0.198  1.00  0.00           C  
HETATM   13  S1  UNL     1      10.897   1.411   0.352  1.00  0.00           S  
HETATM   14  O3  UNL     1      10.964   2.466  -0.719  1.00  0.00           O  
HETATM   15  O4  UNL     1      12.097   0.525   0.173  1.00  0.00           O  
HETATM   16  O5  UNL     1      11.002   2.105   1.868  1.00  0.00           O1-
HETATM   17  C10 UNL     1       6.379  -0.053   1.361  1.00  0.00           C  
HETATM   18  C11 UNL     1       5.232  -0.786   1.220  1.00  0.00           C  
HETATM   19  C12 UNL     1       2.154  -0.265   1.306  1.00  0.00           C  
HETATM   20  S2  UNL     1       0.778   0.720   1.720  1.00  0.00           S  
HETATM   21  C13 UNL     1       0.045   1.143   0.128  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.423   0.660   0.151  1.00  0.00           C  
HETATM   23  N2  UNL     1      -1.603  -0.549   0.892  1.00  0.00           N  
HETATM   24  C15 UNL     1      -2.719  -1.100   1.091  1.00  0.00           C  
HETATM   25  O6  UNL     1      -2.811  -2.280   1.826  1.00  0.00           O  
HETATM   26  C16 UNL     1      -3.969  -0.498   0.543  1.00  0.00           C  
HETATM   27  N3  UNL     1      -4.742  -0.081   1.663  1.00  0.00           N  
HETATM   28  C17 UNL     1      -5.650   0.815   1.747  1.00  0.00           C  
HETATM   29  O7  UNL     1      -6.199   0.948   3.035  1.00  0.00           O  
HETATM   30  C18 UNL     1      -6.089   1.625   0.640  1.00  0.00           C  
HETATM   31  N4  UNL     1      -5.594   1.540  -0.632  1.00  0.00           N  
HETATM   32  C19 UNL     1      -6.218   2.427  -1.402  1.00  0.00           C  
HETATM   33  N5  UNL     1      -7.114   3.099  -0.676  1.00  0.00           N  
HETATM   34  C20 UNL     1      -7.042   2.606   0.603  1.00  0.00           C  
HETATM   35  C21 UNL     1      -7.875   3.106   1.655  1.00  0.00           C  
HETATM   36  O8  UNL     1      -7.852   2.698   2.825  1.00  0.00           O  
HETATM   37  O9  UNL     1      -8.798   4.131   1.392  1.00  0.00           O  
HETATM   38  C22 UNL     1      -4.700  -1.505  -0.293  1.00  0.00           C  
HETATM   39  C23 UNL     1      -5.360  -2.543   0.326  1.00  0.00           C  
HETATM   40  C24 UNL     1      -6.042  -3.492  -0.432  1.00  0.00           C  
HETATM   41  C25 UNL     1      -6.082  -3.428  -1.815  1.00  0.00           C  
HETATM   42  C26 UNL     1      -5.420  -2.387  -2.431  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.743  -1.447  -1.664  1.00  0.00           C  
HETATM   44  C28 UNL     1      -1.080   0.379  -1.261  1.00  0.00           C  
HETATM   45  O10 UNL     1      -1.699   0.378  -2.362  1.00  0.00           O  
HETATM   46  N6  UNL     1       0.224   0.116  -0.837  1.00  0.00           N  
HETATM   47  H1  UNL     1       2.967  -2.213  -3.612  1.00  0.00           H  
HETATM   48  H2  UNL     1       3.421  -2.356   0.758  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.523  -2.404  -0.975  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.710  -0.434  -2.068  1.00  0.00           H  
HETATM   51  H5  UNL     1       6.784   0.896  -1.832  1.00  0.00           H  
HETATM   52  H6  UNL     1       8.273   1.801   1.402  1.00  0.00           H  
HETATM   53  H7  UNL     1       8.262   2.163  -0.360  1.00  0.00           H  
HETATM   54  H8  UNL     1       9.444  -0.329   0.990  1.00  0.00           H  
HETATM   55  H9  UNL     1       9.361  -0.037  -0.791  1.00  0.00           H  
HETATM   56  H10 UNL     1       6.871   0.066   2.341  1.00  0.00           H  
HETATM   57  H11 UNL     1       4.787  -1.270   2.099  1.00  0.00           H  
HETATM   58  H12 UNL     1       3.103   0.343   1.410  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.251  -1.114   2.037  1.00  0.00           H  
HETATM   60  H14 UNL     1       0.062   2.183  -0.187  1.00  0.00           H  
HETATM   61  H15 UNL     1      -2.121   1.499   0.341  1.00  0.00           H  
HETATM   62  H16 UNL     1      -2.332  -3.129   1.567  1.00  0.00           H  
HETATM   63  H17 UNL     1      -3.675   0.330  -0.118  1.00  0.00           H  
HETATM   64  H18 UNL     1      -5.592   1.387   3.722  1.00  0.00           H  
HETATM   65  H19 UNL     1      -6.063   2.623  -2.475  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.761   3.856  -0.976  1.00  0.00           H  
HETATM   67  H21 UNL     1      -9.760   3.828   1.211  1.00  0.00           H  
HETATM   68  H22 UNL     1      -5.340  -2.609   1.401  1.00  0.00           H  
HETATM   69  H23 UNL     1      -6.572  -4.324   0.039  1.00  0.00           H  
HETATM   70  H24 UNL     1      -6.609  -4.163  -2.375  1.00  0.00           H  
HETATM   71  H25 UNL     1      -5.449  -2.335  -3.513  1.00  0.00           H  
HETATM   72  H26 UNL     1      -4.228  -0.633  -2.151  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   47
CONECT    4    5    5   46
CONECT    5    6   19
CONECT    6    7   48   49
CONECT    7    8    8   18
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   17
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   14   15   15
CONECT   13   16
CONECT   17   18   18   56
CONECT   18   57
CONECT   19   20   58   59
CONECT   20   21
CONECT   21   22   46   60
CONECT   22   23   44   61
CONECT   23   24   24
CONECT   24   25   26
CONECT   25   62
CONECT   26   27   38   63
CONECT   27   28   28
CONECT   28   29   30
CONECT   29   64
CONECT   30   31   34   34
CONECT   31   32   32
CONECT   32   33   65
CONECT   33   34   66
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   67
CONECT   38   39   39   43
CONECT   39   40   68
CONECT   40   41   41   69
CONECT   41   42   70
CONECT   42   43   43   71
CONECT   43   72
CONECT   44   45   45   46
END

HMDB0041851
     RDKit          3D
Cefpimizole
 72 76  0  0  0  0  0  0  0  0999 V2000
    0.6976   -1.0993   -3.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5699   -1.2873   -2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6148   -2.0695   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -0.6892   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417   -0.8570   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4550   -1.6819   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684   -0.9042    0.0101 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.1931   -0.3224   -1.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468    0.4169   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9554    0.5620    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    1.3649    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871    0.4599    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8968    1.4107    0.3517 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.9636    2.4661   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967    0.5253    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023    2.1051    1.8676 O   0  0  0  0  0  1  0  0  0  0  0  0
    6.3792   -0.0530    1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.7864    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -0.2654    1.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783    0.7201    1.7203 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451    1.1428    0.1277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4234    0.6600    0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6029   -0.5493    0.8918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -1.0997    1.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8108   -2.2800    1.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9693   -0.4983    0.5429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7418   -0.0813    1.6628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6505    0.8146    1.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1988    0.9485    3.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0893    1.6249    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    1.5401   -0.6324 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2183    2.4274   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1137    3.0990   -0.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0424    2.6060    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8749    3.1061    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8519    2.6981    2.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7980    4.1313    1.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6998   -1.5053   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3597   -2.5434    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -3.4923   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0820   -3.4283   -1.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4196   -2.3866   -2.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7425   -1.4465   -1.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0799    0.3787   -1.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.3782   -2.3622 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    0.1159   -0.8372 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -2.2131   -3.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206   -2.3558    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -2.4037   -0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105   -0.4336   -2.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7845    0.8962   -1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    1.8015    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.1630   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440   -0.3286    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3612   -0.0375   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8706    0.0655    2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -1.2700    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1031    0.3430    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -1.1143    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621    2.1827   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    1.4989    0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -3.1292    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745    0.3297   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5921    1.3875    3.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0630    2.6225   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7607    3.8557   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7602    3.8276    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3396   -2.6093    1.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721   -4.3235    0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087   -4.1629   -2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4495   -2.3347   -3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -0.6332   -2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  2  0
 13 16  1  0
 10 17  1  0
 17 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  3
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 26 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 22 44  1  0
 44 45  2  0
 44 46  1  0
 46  4  1  0
 18  7  1  0
 46 21  1  0
 34 30  2  0
 43 38  1  0
  3 47  1  0
  6 48  1  0
  6 49  1  0
  8 50  1  0
  9 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 19 59  1  0
 21 60  1  6
 22 61  1  6
 25 62  1  0
 26 63  1  6
 29 64  1  0
 32 65  1  0
 33 66  1  0
 37 67  1  0
 39 68  1  0
 40 69  1  0
 41 70  1  0
 42 71  1  0
 43 72  1  0
M  CHG  2   7   1  16  -1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
U-63196cefpimizole	HMDB
AC 1370	HMDB
Cefpimizole sodium	HMDB
CPIZ	HMDB
7 beta-D-alpha-(4(5)-Carboxyimidazole-5(4)-carboxamido)phenylacetamido-3-(4-beta-sulfoethylpyridinium)methyl-3-cephem-4-carboxylic acid	HMDB
1-{[(6R,7R)-2-carboxy-7-{[(2R)-2-{[(5-carboxy-1H-imidazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-(2-sulphonatoethyl)pyridin-1-ium	HMDB
Cefpimizole	MeSH

Chemical Formula

C₂₈H₂₆N₆O₁₀S₂

Average Molecular Weight

670.67

Monoisotopic Molecular Weight

670.115182462

IUPAC Name

1-{[(6R,7R)-2-carboxy-7-{[(2R)-2-{[(5-carboxy-1H-imidazol-4-yl)(hydroxy)methylidene]amino}-1-hydroxy-2-phenylethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-(2-sulfonatoethyl)pyridin-1-ium

Traditional Name

CAS Registry Number

84880-03-5

SMILES

[H][C@](N=C(O)C1=C(NC=N1)C(O)=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(C[N+]3=CC=C(CCS([O-])(=O)=O)C=C3)CS[C@]12[H])C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H26N6O10S2/c35-23(18(16-4-2-1-3-5-16)31-24(36)19-20(27(38)39)30-14-29-19)32-21-25(37)34-22(28(40)41)17(13-45-26(21)34)12-33-9-6-15(7-10-33)8-11-46(42,43)44/h1-7,9-10,14,18,21,26H,8,11-13H2,(H5-,29,30,31,32,35,36,38,39,40,41,42,43,44)/t18-,21-,26-/m1/s1

InChI Key

LNZMRLHZGOBKAN-KAWPREARSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenylacetamide
Cephem
2-heteroaryl carboxamide
Imidazole-4-carbonyl group
Meta-thiazine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Pyridine
Pyridinium
Benzenoid
Alkanesulfonic acid
Vinylogous amide
Azole
Beta-lactam
Heteroaromatic compound
Imidazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Lactam
Secondary carboxylic acid amide
Azetidine
Carboxamide group
Thioether
Dialkylthioether
Azacycle
Hemithioaminal
Organoheterocyclic compound
Carboxylic acid
Organooxygen compound
Organosulfur compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic zwitterion
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-5.5	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	3.79	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	249.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	162.26 m³·mol⁻¹	ChemAxon
Polarizability	64.28 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	259.972	30932474
DeepCCS	[M+Na]+	233.995	30932474
AllCCS	[M+H]+	235.5	32859911
AllCCS	[M+H-H2O]+	234.9	32859911
AllCCS	[M+NH4]+	235.9	32859911
AllCCS	[M+Na]+	236.1	32859911
AllCCS	[M-H]-	217.0	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	221.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefpimizole	[H][C@](N=C(O)C1=C(NC=N1)C(O)=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(C[N+]3=CC=C(CCS([O-])(=O)=O)C=C3)CS[C@]12[H])C1=CC=CC=C1	6995.9	Standard polar	33892256
Cefpimizole	[H][C@](N=C(O)C1=C(NC=N1)C(O)=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(C[N+]3=CC=C(CCS([O-])(=O)=O)C=C3)CS[C@]12[H])C1=CC=CC=C1	3676.6	Standard non polar	33892256
Cefpimizole	[H][C@](N=C(O)C1=C(NC=N1)C(O)=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(C[N+]3=CC=C(CCS([O-])(=O)=O)C=C3)CS[C@]12[H])C1=CC=CC=C1	5889.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-2591021000-f6f248aae0685e8cbcba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpimizole GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-18	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 - Cefpimizole 10V, Positive-QTOF	splash10-0f96-1029025000-af24973c4bf9c6408f2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 20V, Positive-QTOF	splash10-052g-1349000000-3cb33d414938a429bbd6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 40V, Positive-QTOF	splash10-0k97-4965000000-7985de9f88045b83ee60	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 10V, Negative-QTOF	splash10-005c-1129002000-8afc12ddcc020b3254a9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 20V, Negative-QTOF	splash10-01sj-3139002000-b818f865343e3fcea0dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 40V, Negative-QTOF	splash10-015c-9214000000-d48c2025016c9a00e2a6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 10V, Positive-QTOF	splash10-0fk9-1432229000-ea44b71050240c21384f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 20V, Positive-QTOF	splash10-0006-3659146000-c39be69fd9503917de93	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 40V, Positive-QTOF	splash10-05fv-3924411000-77ee581f985f16e3e276	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 10V, Negative-QTOF	splash10-00di-5493001000-fce933b748413c58fe98	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 20V, Negative-QTOF	splash10-0002-9201013000-ae0251bd7b7f86b7e256	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpimizole 40V, Negative-QTOF	splash10-00kg-9601000000-977318386c24930993b4	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

61863

KEGG Compound ID

C13024

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefpimizole

METLIN ID

Not Available

PubChem Compound

68597

PDB ID

Not Available

ChEBI ID

Not Available

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

Hara K, Shimada J: [New antimicrobial agent series XXI: Cefpimizole]. Jpn J Antibiot. 1987 Jun;40(6):1108-22. [PubMed:3312705 ]
Raad II, Sherertz RJ, Loveless MO, Carillo C, O'Connor RP, Miller M, Mostow SR: Comparison of cefpimizole with cefotaxime and penicillin G for treatment of uncomplicated gonorrhea. Sex Transm Dis. 1988 Apr-Jun;15(2):73-7. doi: 10.1097/00007435-198804000-00001. [PubMed:3041630 ]
Handsfield HH, Holmes KK: Treatment of uncomplicated gonorrhea with cefotaxime. Sex Transm Dis. 1981 Jul-Sep;8(3):187-91. doi: 10.1097/00007435-198107000-00003. [PubMed:6270834 ]
Jones RN, Ayers LW, Gavan TL, Gerlach EH, Sommers HM: In vitro comparative antimicrobial activity of cefpimizole against clinical isolates from five medical centers. Antimicrob Agents Chemother. 1985 Jun;27(6):982-4. doi: 10.1128/aac.27.6.982. [PubMed:4026275 ]

Showing metabocard for Cefpimizole (HMDB0041851)

MOL for HMDB0041851 (Cefpimizole)

3D MOL for HMDB0041851 (Cefpimizole)

3D SDF for HMDB0041851 (Cefpimizole)

3D-SDF for HMDB0041851 (Cefpimizole)

PDB for HMDB0041851 (Cefpimizole)

3D PDB for HMDB0041851 (Cefpimizole)

SMILES for HMDB0041851 (Cefpimizole)

INCHI for HMDB0041851 (Cefpimizole)

Structure for HMDB0041851 (Cefpimizole)

3D Structure for HMDB0041851 (Cefpimizole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra