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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:38:24 UTC

Update Date

2021-09-26 23:00:50 UTC

HMDB ID

HMDB0249778

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ceftazidime anhydrous

Description

1-{[2-carboxy-7-({2-[(1-carboxylato-1-methylethoxy)imino]-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 1-{[2-carboxy-7-({2-[(1-carboxylato-1-methylethoxy)imino]-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)ethylidene}amino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceftazidime anhydrous is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceftazidime anhydrous is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1533004241523072D          

 37 40  0  0  0  0            999 V2000
   -4.6158   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.1510    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1358    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  29   1  37  -1
M  END

HMDB0249778
     RDKit          3D
Ceftazidime anhydrous
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.6329    1.8828   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.3562   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    2.0012   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -0.0277   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.9893   -1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -2.0923   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -2.5381   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -3.6664   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.7822    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -2.2804    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -1.9052    2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -2.2187    3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.0412    2.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.0518    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -0.3594    3.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.3805    4.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.3817    4.6299 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5181    0.9750    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.9830    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    2.0987    1.5362 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6553    2.9721    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1643   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    2.3605   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.4532    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.3211    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.3175    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.0335   -0.1919 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.4580    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -2.9119   -2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -4.0863   -3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -4.5624   -4.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -3.2394   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -2.9470   -4.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -2.5047   -3.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.8991    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.1164    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    3.2722    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    2.0081   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.8621   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.2039   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.9146   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.0949   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.6743   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.8696    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -3.3421    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    3.0218    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.8650    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    3.6256    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    3.8921   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    2.4660   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    0.8247    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.5914    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.4516   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    2.3192    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.0382    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -4.6480   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146   -2.3888   -5.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080   -3.2749   -4.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    3.6468    1.9334 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  3
  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  0
 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  0
 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

  Mrv1533004241523072D          

 37 40  0  0  0  0            999 V2000
   -4.6158   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023   -2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1887   -1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1992   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -1.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.1510    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1358    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  29   1  37  -1
M  END
> <DATABASE_ID>
HMDB0249778

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O

> <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)

> <INCHI_KEY>
ORFOPKXBNMVMKC-UHFFFAOYSA-N

> <FORMULA>
C22H22N6O7S2

> <MOLECULAR_WEIGHT>
546.57

> <EXACT_MASS>
546.09913942

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
53.070361812223965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({7-[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>
-4.546334603125254

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.381835108448657

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.768974335433826

> <JCHEM_PKA_STRONGEST_BASIC>
4.260694561835416

> <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>
1-({7-[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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249778
     RDKit          3D
Ceftazidime anhydrous
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.6329    1.8828   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.3562   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    2.0012   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -0.0277   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.9893   -1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -2.0923   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -2.5381   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -3.6664   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.7822    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -2.2804    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -1.9052    2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -2.2187    3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.0412    2.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.0518    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -0.3594    3.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.3805    4.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.3817    4.6299 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5181    0.9750    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.9830    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    2.0987    1.5362 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6553    2.9721    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1643   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    2.3605   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.4532    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.3211    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.3175    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.0335   -0.1919 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.4580    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -2.9119   -2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -4.0863   -3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -4.5624   -4.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -3.2394   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -2.9470   -4.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -2.5047   -3.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.8991    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.1164    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    3.2722    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    2.0081   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.8621   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.2039   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.9146   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.0949   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.6743   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.8696    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -3.3421    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    3.0218    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.8650    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    3.6256    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    3.8921   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    2.4660   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    0.8247    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.5914    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.4516   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    2.3192    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.0382    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -4.6480   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146   -2.3888   -5.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080   -3.2749   -4.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    3.6468    1.9334 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  3
  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  0
 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  0
 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                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -8.616  -5.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.218  -3.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.819  -2.405   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.705  -3.494   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0     -10.794  -4.583   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0     -10.104  -2.007   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -6.730  -4.292   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -5.641  -3.203   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -4.154  -3.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.755  -5.089   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.317  -5.641   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0      -2.398  -7.178   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0      -3.885  -7.577   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -4.724  -6.285   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -4.437  -9.015   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.065  -2.512   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.463  -1.025   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -1.577  -2.911   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.488  -1.822   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.052  -1.822   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.052  -0.282   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -0.488  -0.282   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.577   0.807   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.386   0.488   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.719  -0.282   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.719  -1.822   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       2.386  -2.592   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0       5.053   0.488   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.387  -0.282   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0       7.720   0.488   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.054  -0.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.054  -1.822   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.720  -2.592   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.387  -1.822   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.386   2.028   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.719   2.798   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.052   2.798   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13                                                            
CONECT   16    9   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   19   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25   35                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   20                                                       
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   24   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0249778
HETATM    1  C1  UNL     1      -4.633   1.883  -1.013  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.301   1.356  -0.499  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.226   2.001  -1.302  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.267  -0.028  -0.413  1.00  0.00           O  
HETATM    5  N1  UNL     1      -3.423  -0.989  -1.265  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.849  -2.092  -1.522  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.708  -2.538  -0.764  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.151  -3.666  -1.029  1.00  0.00           O  
HETATM    9  N2  UNL     1      -1.136  -1.782   0.298  1.00  0.00           N  
HETATM   10  C6  UNL     1       0.013  -2.280   1.031  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.132  -1.905   2.433  1.00  0.00           C  
HETATM   12  O3  UNL     1      -0.496  -2.219   3.497  1.00  0.00           O  
HETATM   13  N3  UNL     1       1.233  -1.041   2.168  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.199  -0.052   2.644  1.00  0.00           C  
HETATM   15  C9  UNL     1       2.699  -0.359   3.972  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.292  -1.381   4.651  1.00  0.00           O  
HETATM   17  O5  UNL     1       3.636   0.382   4.630  1.00  0.00           O1-
HETATM   18  C10 UNL     1       2.518   0.975   1.924  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.491   1.983   2.394  1.00  0.00           C  
HETATM   20  N4  UNL     1       4.664   2.099   1.536  1.00  0.00           N1+
HETATM   21  C12 UNL     1       4.655   2.972   0.547  1.00  0.00           C  
HETATM   22  C13 UNL     1       5.720   3.164  -0.339  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.810   2.360  -0.106  1.00  0.00           C  
HETATM   24  C15 UNL     1       6.833   1.453   0.915  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.725   1.321   1.758  1.00  0.00           C  
HETATM   26  C17 UNL     1       1.973   1.317   0.567  1.00  0.00           C  
HETATM   27  S1  UNL     1       0.988   0.033  -0.192  1.00  0.00           S  
HETATM   28  C18 UNL     1       1.276  -1.458   0.788  1.00  0.00           C  
HETATM   29  C19 UNL     1      -3.440  -2.912  -2.630  1.00  0.00           C  
HETATM   30  C20 UNL     1      -2.900  -4.086  -3.044  1.00  0.00           C  
HETATM   31  S2  UNL     1      -4.021  -4.562  -4.283  1.00  0.00           S  
HETATM   32  C21 UNL     1      -5.069  -3.239  -4.170  1.00  0.00           C  
HETATM   33  N5  UNL     1      -6.279  -2.947  -4.917  1.00  0.00           N  
HETATM   34  N6  UNL     1      -4.541  -2.505  -3.218  1.00  0.00           N  
HETATM   35  C22 UNL     1      -3.170   1.899   0.904  1.00  0.00           C  
HETATM   36  O6  UNL     1      -3.083   1.116   1.864  1.00  0.00           O  
HETATM   37  O7  UNL     1      -3.145   3.272   1.124  1.00  0.00           O  
HETATM   38  H1  UNL     1      -4.540   2.008  -2.133  1.00  0.00           H  
HETATM   39  H2  UNL     1      -4.797   2.862  -0.526  1.00  0.00           H  
HETATM   40  H3  UNL     1      -5.442   1.204  -0.745  1.00  0.00           H  
HETATM   41  H4  UNL     1      -1.220   1.915  -0.850  1.00  0.00           H  
HETATM   42  H5  UNL     1      -2.493   3.095  -1.371  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.174   1.674  -2.360  1.00  0.00           H  
HETATM   44  H7  UNL     1      -1.497  -0.870   0.590  1.00  0.00           H  
HETATM   45  H8  UNL     1       0.272  -3.342   0.852  1.00  0.00           H  
HETATM   46  H9  UNL     1       3.007   3.022   2.356  1.00  0.00           H  
HETATM   47  H10 UNL     1       3.728   1.865   3.434  1.00  0.00           H  
HETATM   48  H11 UNL     1       3.799   3.626   0.339  1.00  0.00           H  
HETATM   49  H12 UNL     1       5.678   3.892  -1.136  1.00  0.00           H  
HETATM   50  H13 UNL     1       7.672   2.466  -0.765  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.717   0.825   1.077  1.00  0.00           H  
HETATM   52  H15 UNL     1       5.785   0.591   2.554  1.00  0.00           H  
HETATM   53  H16 UNL     1       2.874   1.452  -0.095  1.00  0.00           H  
HETATM   54  H17 UNL     1       1.488   2.319   0.570  1.00  0.00           H  
HETATM   55  H18 UNL     1       2.153  -2.038   0.461  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.002  -4.648  -2.730  1.00  0.00           H  
HETATM   57  H20 UNL     1      -6.215  -2.389  -5.790  1.00  0.00           H  
HETATM   58  H21 UNL     1      -7.208  -3.275  -4.610  1.00  0.00           H  
HETATM   59  H22 UNL     1      -3.601   3.647   1.933  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

HMDB0249778
     RDKit          3D
Ceftazidime anhydrous
 59 62  0  0  0  0  0  0  0  0999 V2000
   -4.6329    1.8828   -1.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3009    1.3562   -0.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    2.0012   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2671   -0.0277   -0.4128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4227   -0.9893   -1.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -2.0923   -1.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081   -2.5381   -0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1507   -3.6664   -1.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1362   -1.7822    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125   -2.2804    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1323   -1.9052    2.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4964   -2.2187    3.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.0412    2.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.0518    2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -0.3594    3.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.3805    4.6508 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.3817    4.6299 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.5181    0.9750    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    1.9830    2.3941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642    2.0987    1.5362 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.6553    2.9721    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1643   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103    2.3605   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327    1.4532    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    1.3211    1.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.3175    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882    0.0335   -0.1919 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -1.4580    0.7883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397   -2.9119   -2.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -4.0863   -3.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0214   -4.5624   -4.2831 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0692   -3.2394   -4.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2792   -2.9470   -4.9168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5407   -2.5047   -3.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698    1.8991    0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    1.1164    1.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1448    3.2722    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398    2.0081   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    2.8621   -0.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4423    1.2039   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2198    1.9146   -0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934    3.0949   -1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    1.6743   -2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973   -0.8696    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717   -3.3421    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    3.0218    2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    1.8650    3.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    3.6256    0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784    3.8921   -1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716    2.4660   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7171    0.8247    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848    0.5914    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    1.4516   -0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    2.3192    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528   -2.0382    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019   -4.6480   -2.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2146   -2.3888   -5.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2080   -3.2749   -4.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006    3.6468    1.9334 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  3
  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  0
 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  0
 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
Tazidime	MeSH
Ceftazidime anhydrous	MeSH
Ceftazidime pentahydrate	MeSH
Fortaz	MeSH
Fortum	MeSH

Chemical Formula

C₂₂H₂₂N₆O₇S₂

Average Molecular Weight

546.57

Monoisotopic Molecular Weight

546.09913942

IUPAC Name

1-({7-[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

1-({7-[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

CAS Registry Number

Not Available

SMILES

CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O

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)

InChI Key

ORFOPKXBNMVMKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Cephem
Meta-thiazine
Dicarboxylic acid or derivatives
Pyridine
Pyridinium
Azole
Beta-lactam
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Azetidine
Carboxamide group
Carboxylic acid salt
Isothiourea
Lactam
Propargyl-type 1,3-dipolar organic compound
Hemithioaminal
Thioether
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic zwitterion
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic salt
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

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
logP	-1.2	ALOGPS
logP	-4.5	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	53.07 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+H]+	213.923	30932474
DeepCCS	[M-H]-	211.528	30932474
DeepCCS	[M-2H]-	244.903	30932474
DeepCCS	[M+Na]+	220.969	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	214.0	32859911
AllCCS	[M+NH4]+	216.5	32859911
AllCCS	[M+Na]+	216.8	32859911
AllCCS	[M-H]-	203.1	32859911
AllCCS	[M+Na-2H]-	204.0	32859911
AllCCS	[M+HCOO]-	205.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftazidime anhydrous	CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O	5345.1	Standard polar	33892256
Ceftazidime anhydrous	CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O	3712.9	Standard non polar	33892256
Ceftazidime anhydrous	CC(C)(ON=C(C(=O)NC1C2SCC(C[N+]3=CC=CC=C3)=C(N2C1=O)C([O-])=O)C1=CSC(N)=N1)C(O)=O	4621.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftazidime anhydrous,2TMS,isomer #1	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4244.4	Semi standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #1	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3820.0	Standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #1	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	6357.7	Standard polar	33892256
Ceftazidime anhydrous,2TMS,isomer #2	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	4078.8	Semi standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #2	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	3848.1	Standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #2	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C	6274.8	Standard polar	33892256
Ceftazidime anhydrous,2TMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	4175.4	Semi standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	3855.3	Standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O	6324.3	Standard polar	33892256
Ceftazidime anhydrous,2TMS,isomer #4	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	4198.5	Semi standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #4	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	3912.6	Standard non polar	33892256
Ceftazidime anhydrous,2TMS,isomer #4	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	6516.5	Standard polar	33892256
Ceftazidime anhydrous,3TMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4104.1	Semi standard non polar	33892256
Ceftazidime anhydrous,3TMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3870.7	Standard non polar	33892256
Ceftazidime anhydrous,3TMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	5792.0	Standard polar	33892256
Ceftazidime anhydrous,3TMS,isomer #2	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4141.3	Semi standard non polar	33892256
Ceftazidime anhydrous,3TMS,isomer #2	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3894.6	Standard non polar	33892256
Ceftazidime anhydrous,3TMS,isomer #2	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	5941.6	Standard polar	33892256
Ceftazidime anhydrous,3TMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	4110.7	Semi standard non polar	33892256
Ceftazidime anhydrous,3TMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	3949.2	Standard non polar	33892256
Ceftazidime anhydrous,3TMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O	5945.2	Standard polar	33892256
Ceftazidime anhydrous,4TMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	4077.9	Semi standard non polar	33892256
Ceftazidime anhydrous,4TMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	3954.1	Standard non polar	33892256
Ceftazidime anhydrous,4TMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C(=O)O[Si](C)(C)C	5435.5	Standard polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #1	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4515.7	Semi standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #1	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4199.0	Standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #1	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O[Si](C)(C)C(C)(C)C	6237.2	Standard polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #2	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4400.8	Semi standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #2	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	4211.5	Standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #2	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1)C(=O)O[Si](C)(C)C(C)(C)C	6203.8	Standard polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4448.3	Semi standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4232.0	Standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1)C(=O)O	6223.1	Standard polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #4	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4509.2	Semi standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #4	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O	4283.6	Standard non polar	33892256
Ceftazidime anhydrous,2TBDMS,isomer #4	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C(=O)O	6356.2	Standard polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[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	4534.8	Semi standard non polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[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	4416.1	Standard non polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #1	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[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	5778.8	Standard polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #2	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)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	4602.2	Semi standard non polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #2	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)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	4456.9	Standard non polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #2	CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)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	5857.1	Standard polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[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	4563.5	Semi standard non polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[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	4505.7	Standard non polar	33892256
Ceftazidime anhydrous,3TBDMS,isomer #3	CC(C)(ON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]3=CC=CC=C3)CSC12)[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	5867.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime anhydrous GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime anhydrous GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime anhydrous GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime anhydrous GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime anhydrous GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftazidime anhydrous GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

2550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2650

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ceftazidime anhydrous (HMDB0249778)

MOL for HMDB0249778 (Ceftazidime anhydrous)

3D MOL for HMDB0249778 (Ceftazidime anhydrous)

3D SDF for HMDB0249778 (Ceftazidime anhydrous)

3D-SDF for HMDB0249778 (Ceftazidime anhydrous)

PDB for HMDB0249778 (Ceftazidime anhydrous)

3D PDB for HMDB0249778 (Ceftazidime anhydrous)

SMILES for HMDB0249778 (Ceftazidime anhydrous)

INCHI for HMDB0249778 (Ceftazidime anhydrous)

Structure for HMDB0249778 (Ceftazidime anhydrous)

3D Structure for HMDB0249778 (Ceftazidime anhydrous)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra