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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:37:01 UTC

Update Date

2021-09-26 23:00:49 UTC

HMDB ID

HMDB0249759

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cefclidin

Description

Cefclidin belongs to the class of organic compounds known as 3'-quaternary ammonium cephalosporins. These are cephalosporins that are substituted at the 3'-position by a quaternary ammonium group. Based on a literature review a significant number of articles have been published on Cefclidin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cefclidin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cefclidin 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

  Mrv1652309112108372D          

 37 41  0  0  0  0            999 V2000
   -3.3963   -6.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -5.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -3.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -3.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -3.0575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -1.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -3.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -2.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -4.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.2459    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0962    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.3084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  24   1  37  -1
M  END

HMDB0249759
     RDKit          3D
Cefclidin
 63 67  0  0  0  0  0  0  0  0999 V2000
    6.5960    1.5352    2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.4458    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    0.2520    0.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -0.0694   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -0.2744   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.5982   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1579    0.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.3904    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1496    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.2087    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.2167    1.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.1154    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.2288    3.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.0209    3.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -0.8708    4.0868 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3812    0.6556    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.0295    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    0.3541    0.3872 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7222   -0.2722    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -0.4736    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.8242   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807   -1.4796   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025   -0.7887   -1.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -2.6357   -2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -1.6467   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -0.6800   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    0.5188   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.2696   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    0.8852   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.7277   -0.2509 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.7604    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -0.2357   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.5763   -2.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -0.6430   -3.7409 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -0.2276   -2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806   -0.0855   -2.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -0.0627   -1.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    1.9468    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    1.2088    3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    2.2667    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.0946    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.6564   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.1327    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    1.1406    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.2216    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    0.4694    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    0.4146    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -1.3176    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -1.2238   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.2054   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.2154   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.3886    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.3090   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3035   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    1.1210   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    0.3536   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.0334   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.8095    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -0.0693   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.5283   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.3302    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.3512   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    0.2686   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 31  8  1  0
 37 32  1  0
 31 11  1  0
 26 18  1  0
 28 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
  8 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 31 61  1  0
 36 62  1  0
 36 63  1  0
M  CHG  2  15  -1  18   1
M  END

  Mrv1652309112108372D          

 37 41  0  0  0  0            999 V2000
   -3.3963   -6.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -5.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -3.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -3.7925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3253   -3.0575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7420   -2.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069   -2.8486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8710   -1.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -4.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1723   -4.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -3.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453   -3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -2.7209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -4.2323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -1.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6183   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -1.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -0.2459    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0962    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9481    0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    2.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -2.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -3.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251   -2.3084    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  CHG  2  24   1  37  -1
M  END
> <DATABASE_ID>
HMDB0249759

> <DATABASE_NAME>
hmdb

> <SMILES>
CON=C(C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)

> <INCHI_KEY>
JUVHVMCKLDZLGN-UHFFFAOYSA-N

> <FORMULA>
C21H26N8O6S2

> <MOLECULAR_WEIGHT>
550.61

> <EXACT_MASS>
550.141672937

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
54.43069948598973

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium

> <ALOGPS_LOGP>
-0.05

> <JCHEM_LOGP>
-5.859298415924811

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.89891062979365

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.089607878308891

> <JCHEM_PKA_STRONGEST_BASIC>
3.644663600302476

> <JCHEM_POLAR_SURFACE_AREA>
206.02

> <JCHEM_REFRACTIVITY>
157.25400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249759
     RDKit          3D
Cefclidin
 63 67  0  0  0  0  0  0  0  0999 V2000
    6.5960    1.5352    2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.4458    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    0.2520    0.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -0.0694   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -0.2744   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.5982   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1579    0.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.3904    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1496    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.2087    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.2167    1.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.1154    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.2288    3.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.0209    3.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -0.8708    4.0868 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3812    0.6556    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.0295    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    0.3541    0.3872 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7222   -0.2722    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -0.4736    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.8242   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807   -1.4796   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025   -0.7887   -1.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -2.6357   -2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -1.6467   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -0.6800   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    0.5188   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.2696   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    0.8852   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.7277   -0.2509 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.7604    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -0.2357   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.5763   -2.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -0.6430   -3.7409 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -0.2276   -2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806   -0.0855   -2.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -0.0627   -1.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    1.9468    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    1.2088    3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    2.2667    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.0946    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.6564   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.1327    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    1.1406    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.2216    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    0.4694    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    0.4146    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -1.3176    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -1.2238   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.2054   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.2154   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.3886    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.3090   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3035   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    1.1210   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    0.3536   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.0334   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.8095    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -0.0693   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.5283   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.3302    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.3512   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    0.2686   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 31  8  1  0
 37 32  1  0
 31 11  1  0
 26 18  1  0
 28 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
  8 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 31 61  1  0
 36 62  1  0
 36 63  1  0
M  CHG  2  15  -1  18   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.340 -11.991   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.941 -10.504   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -7.030  -9.415   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.631  -7.927   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.720  -6.839   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -9.241  -7.079   0.000  0.00  0.00           N+0
HETATM    7  S   UNK     0      -9.941  -5.707   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -8.852  -4.618   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.480  -5.317   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -9.093  -3.097   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.144  -7.529   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.055  -8.618   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -4.745  -6.041   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.258  -5.643   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.488  -4.309   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.154  -5.079   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.924  -6.413   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.526  -7.900   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.180  -4.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.180  -2.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.154  -1.999   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0      -2.488  -2.769   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       1.513  -1.999   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.513  -0.459   0.000  0.00  0.00           N+1
HETATM   25  C   UNK     0       0.180   0.311   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.180   1.851   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.513   2.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.847   1.851   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.847   0.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.770   1.594   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.770   0.568   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.513   4.161   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.180   4.931   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.847   4.931   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.513  -5.079   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.513  -6.619   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.847  -4.309   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8                                                            
CONECT   11    4   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   14   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   35                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25   29   31                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   30   32                                             
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   27   31                                                       
CONECT   31   30   24                                                       
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   19   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0249759
HETATM    1  C1  UNL     1       6.596   1.535   2.827  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.306   0.446   1.946  1.00  0.00           O  
HETATM    3  N1  UNL     1       6.900   0.252   0.766  1.00  0.00           N  
HETATM    4  C2  UNL     1       6.297  -0.069  -0.305  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.892  -0.274  -0.417  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.410  -0.598  -1.566  1.00  0.00           O  
HETATM    7  N2  UNL     1       3.959  -0.158   0.615  1.00  0.00           N  
HETATM    8  C4  UNL     1       2.521  -0.390   0.397  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.849  -1.150   1.476  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.082  -2.209   2.127  1.00  0.00           O  
HETATM   11  N3  UNL     1       0.781  -0.217   1.533  1.00  0.00           N  
HETATM   12  C6  UNL     1      -0.594   0.115   1.862  1.00  0.00           C  
HETATM   13  C7  UNL     1      -1.066  -0.229   3.189  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.198  -0.021   3.651  1.00  0.00           O  
HETATM   15  O5  UNL     1      -0.187  -0.871   4.087  1.00  0.00           O1-
HETATM   16  C8  UNL     1      -1.381   0.656   0.963  1.00  0.00           C  
HETATM   17  C9  UNL     1      -2.752   1.029   1.186  1.00  0.00           C  
HETATM   18  N4  UNL     1      -3.750   0.354   0.387  1.00  0.00           N1+
HETATM   19  C10 UNL     1      -4.722  -0.272   1.303  1.00  0.00           C  
HETATM   20  C11 UNL     1      -6.047  -0.474   0.595  1.00  0.00           C  
HETATM   21  C12 UNL     1      -5.679  -0.824  -0.855  1.00  0.00           C  
HETATM   22  C13 UNL     1      -6.781  -1.480  -1.563  1.00  0.00           C  
HETATM   23  N5  UNL     1      -8.003  -0.789  -1.706  1.00  0.00           N  
HETATM   24  O6  UNL     1      -6.674  -2.636  -2.047  1.00  0.00           O  
HETATM   25  C14 UNL     1      -4.425  -1.647  -0.771  1.00  0.00           C  
HETATM   26  C15 UNL     1      -3.269  -0.680  -0.462  1.00  0.00           C  
HETATM   27  C16 UNL     1      -5.295   0.519  -1.491  1.00  0.00           C  
HETATM   28  C17 UNL     1      -4.533   1.270  -0.420  1.00  0.00           C  
HETATM   29  C18 UNL     1      -0.811   0.885  -0.420  1.00  0.00           C  
HETATM   30  S1  UNL     1       0.814   1.728  -0.251  1.00  0.00           S  
HETATM   31  C19 UNL     1       1.719   0.760   0.966  1.00  0.00           C  
HETATM   32  C20 UNL     1       7.176  -0.236  -1.528  1.00  0.00           C  
HETATM   33  N6  UNL     1       6.617  -0.576  -2.697  1.00  0.00           N  
HETATM   34  S2  UNL     1       7.936  -0.643  -3.741  1.00  0.00           S  
HETATM   35  C21 UNL     1       9.151  -0.228  -2.621  1.00  0.00           C  
HETATM   36  N7  UNL     1      10.581  -0.085  -2.817  1.00  0.00           N  
HETATM   37  N8  UNL     1       8.461  -0.063  -1.506  1.00  0.00           N  
HETATM   38  H1  UNL     1       7.578   1.947   2.500  1.00  0.00           H  
HETATM   39  H2  UNL     1       6.687   1.209   3.876  1.00  0.00           H  
HETATM   40  H3  UNL     1       5.775   2.267   2.714  1.00  0.00           H  
HETATM   41  H4  UNL     1       4.174   0.095   1.603  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.280  -0.656  -0.634  1.00  0.00           H  
HETATM   43  H6  UNL     1      -2.836   2.133   0.802  1.00  0.00           H  
HETATM   44  H7  UNL     1      -3.132   1.141   2.205  1.00  0.00           H  
HETATM   45  H8  UNL     1      -4.334  -1.222   1.706  1.00  0.00           H  
HETATM   46  H9  UNL     1      -4.907   0.469   2.123  1.00  0.00           H  
HETATM   47  H10 UNL     1      -6.687   0.415   0.603  1.00  0.00           H  
HETATM   48  H11 UNL     1      -6.624  -1.318   1.011  1.00  0.00           H  
HETATM   49  H12 UNL     1      -8.950  -1.224  -1.542  1.00  0.00           H  
HETATM   50  H13 UNL     1      -8.006   0.205  -1.989  1.00  0.00           H  
HETATM   51  H14 UNL     1      -4.215  -2.215  -1.696  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.536  -2.389   0.045  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.473  -1.309  -0.071  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.934  -0.303  -1.467  1.00  0.00           H  
HETATM   55  H18 UNL     1      -6.203   1.121  -1.721  1.00  0.00           H  
HETATM   56  H19 UNL     1      -4.713   0.354  -2.396  1.00  0.00           H  
HETATM   57  H20 UNL     1      -3.913   2.033  -0.931  1.00  0.00           H  
HETATM   58  H21 UNL     1      -5.239   1.809   0.264  1.00  0.00           H  
HETATM   59  H22 UNL     1      -0.631  -0.069  -0.935  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.437   1.528  -1.036  1.00  0.00           H  
HETATM   61  H24 UNL     1       2.287   1.330   1.711  1.00  0.00           H  
HETATM   62  H25 UNL     1      11.191  -0.351  -2.018  1.00  0.00           H  
HETATM   63  H26 UNL     1      10.914   0.269  -3.731  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   32
CONECT    5    6    6    7
CONECT    7    8   41
CONECT    8    9   31   42
CONECT    9   10   10   11
CONECT   11   12   31
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   17   29
CONECT   17   18   43   44
CONECT   18   19   26   28
CONECT   19   20   45   46
CONECT   20   21   47   48
CONECT   21   22   25   27
CONECT   22   23   24   24
CONECT   23   49   50
CONECT   25   26   51   52
CONECT   26   53   54
CONECT   27   28   55   56
CONECT   28   57   58
CONECT   29   30   59   60
CONECT   30   31
CONECT   31   61
CONECT   32   33   33   37
CONECT   33   34
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   62   63
END

HMDB0249759
     RDKit          3D
Cefclidin
 63 67  0  0  0  0  0  0  0  0999 V2000
    6.5960    1.5352    2.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    0.4458    1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9004    0.2520    0.7657 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2967   -0.0694   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8919   -0.2744   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.5982   -1.5661 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -0.1579    0.6146 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5206   -0.3904    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493   -1.1496    1.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822   -2.2087    2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -0.2167    1.5330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944    0.1154    1.8624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -0.2288    3.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.0209    3.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -0.8708    4.0868 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.3812    0.6556    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523    1.0295    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    0.3541    0.3872 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.7222   -0.2722    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469   -0.4736    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6785   -0.8242   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807   -1.4796   -1.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0025   -0.7887   -1.7062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6737   -2.6357   -2.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251   -1.6467   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -0.6800   -0.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2949    0.5188   -1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    1.2696   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107    0.8852   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.7277   -0.2509 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.7604    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1759   -0.2357   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6171   -0.5763   -2.6970 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -0.6430   -3.7409 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1515   -0.2276   -2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5806   -0.0855   -2.8170 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606   -0.0627   -1.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    1.9468    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6873    1.2088    3.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749    2.2667    2.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.0946    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803   -0.6564   -0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.1327    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    1.1406    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.2216    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9066    0.4694    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    0.4146    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -1.3176    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9495   -1.2238   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0059    0.2054   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -2.2154   -1.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5357   -2.3886    0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.3090   -0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -0.3035   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    1.1210   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    0.3536   -2.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    2.0334   -0.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    1.8095    0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -0.0693   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.5283   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    1.3302    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1914   -0.3512   -2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    0.2686   -3.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 21 27  1  0
 27 28  1  0
 16 29  1  0
 29 30  1  0
 30 31  1  0
  4 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 31  8  1  0
 37 32  1  0
 31 11  1  0
 26 18  1  0
 28 18  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  7 41  1  0
  8 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 23 49  1  0
 23 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  0
 26 54  1  0
 27 55  1  0
 27 56  1  0
 28 57  1  0
 28 58  1  0
 29 59  1  0
 29 60  1  0
 31 61  1  0
 36 62  1  0
 36 63  1  0
M  CHG  2  15  -1  18   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Cefaclidine	HMDB
3-((4-Carbamoyl-1-quinuclidinio)methyl)-7-(2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetamido)-8-oxo-5-thia-1-azabicyclo(4,2,0)oct-2-ene-2-carboxylate	HMDB

Chemical Formula

C₂₁H₂₆N₈O₆S₂

Average Molecular Weight

550.61

Monoisotopic Molecular Weight

550.141672937

IUPAC Name

1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium

Traditional Name

1-({7-[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl}methyl)-4-carbamoyl-1-azabicyclo[2.2.2]octan-1-ium

CAS Registry Number

Not Available

SMILES

CON=C(C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1

InChI Identifier

InChI=1S/C21H26N8O6S2/c1-35-26-11(14-25-20(23)37-27-14)15(30)24-12-16(31)28-13(18(32)33)10(9-36-17(12)28)8-29-5-2-21(3-6-29,4-7-29)19(22)34/h12,17H,2-9H2,1H3,(H5-,22,23,24,25,27,30,32,33,34)

InChI Key

JUVHVMCKLDZLGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3'-quaternary ammonium cephalosporins. These are cephalosporins that are substituted at the 3'-position by a quaternary ammonium group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

3'-quaternary ammonium cephalosporins

Alternative Parents

Substituents

3'-quaternary ammonium cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Piperidinecarboxamide
Quinuclidine
Meta-thiazine
Piperidine
Quaternary ammonium salt
Tertiary carboxylic acid amide
Thiadiazole
Tetraalkylammonium salt
Azole
Heteroaromatic compound
Secondary carboxylic acid amide
Amino acid
Azetidine
Carboxylic acid salt
Carboxamide group
Primary carboxylic acid amide
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Dialkylthioether
Carboxylic acid
Monocarboxylic acid or derivatives
Hemithioaminal
Thioether
Organic oxide
Amine
Organic oxygen compound
Organic salt
Carbonyl group
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
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	-0.05	ALOGPS
logP	-5.9	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	157.25 m³·mol⁻¹	ChemAxon
Polarizability	54.43 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]-	267.497	30932474
DeepCCS	[M+Na]+	242.257	30932474
AllCCS	[M+H]+	214.0	32859911
AllCCS	[M+H-H2O]+	212.9	32859911
AllCCS	[M+NH4]+	215.0	32859911
AllCCS	[M+Na]+	215.2	32859911
AllCCS	[M-H]-	211.0	32859911
AllCCS	[M+Na-2H]-	212.0	32859911
AllCCS	[M+HCOO]-	213.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefclidin	CON=C(C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1	4814.1	Standard polar	33892256
Cefclidin	CON=C(C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1	3664.7	Standard non polar	33892256
Cefclidin	CON=C(C(=O)NC1C2SCC(C[N+]34CCC(CC3)(CC4)C(N)=O)=C(N2C1=O)C([O-])=O)C1=NSC(N)=N1	5048.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefclidin,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4508.6	Semi standard non polar	33892256
Cefclidin,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4109.1	Standard non polar	33892256
Cefclidin,1TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	7161.4	Standard polar	33892256
Cefclidin,1TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4614.9	Semi standard non polar	33892256
Cefclidin,1TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4098.7	Standard non polar	33892256
Cefclidin,1TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	7689.0	Standard polar	33892256
Cefclidin,1TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4433.2	Semi standard non polar	33892256
Cefclidin,1TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4120.4	Standard non polar	33892256
Cefclidin,1TMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	7548.6	Standard polar	33892256
Cefclidin,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4534.7	Semi standard non polar	33892256
Cefclidin,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4087.9	Standard non polar	33892256
Cefclidin,2TMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	7007.8	Standard polar	33892256
Cefclidin,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4365.9	Semi standard non polar	33892256
Cefclidin,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4125.7	Standard non polar	33892256
Cefclidin,2TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	6846.1	Standard polar	33892256
Cefclidin,2TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4514.3	Semi standard non polar	33892256
Cefclidin,2TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4180.4	Standard non polar	33892256
Cefclidin,2TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	7151.9	Standard polar	33892256
Cefclidin,2TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4457.5	Semi standard non polar	33892256
Cefclidin,2TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4118.9	Standard non polar	33892256
Cefclidin,2TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	7379.3	Standard polar	33892256
Cefclidin,2TMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4506.7	Semi standard non polar	33892256
Cefclidin,2TMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4239.1	Standard non polar	33892256
Cefclidin,2TMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7447.0	Standard polar	33892256
Cefclidin,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4413.6	Semi standard non polar	33892256
Cefclidin,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4118.9	Standard non polar	33892256
Cefclidin,3TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	6540.4	Standard polar	33892256
Cefclidin,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4535.2	Semi standard non polar	33892256
Cefclidin,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	4173.6	Standard non polar	33892256
Cefclidin,3TMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C)=N1	6851.5	Standard polar	33892256
Cefclidin,3TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4440.5	Semi standard non polar	33892256
Cefclidin,3TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4225.7	Standard non polar	33892256
Cefclidin,3TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6603.7	Standard polar	33892256
Cefclidin,3TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4387.0	Semi standard non polar	33892256
Cefclidin,3TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	4204.0	Standard non polar	33892256
Cefclidin,3TMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N)=N1	6734.9	Standard polar	33892256
Cefclidin,3TMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4384.3	Semi standard non polar	33892256
Cefclidin,3TMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4253.1	Standard non polar	33892256
Cefclidin,3TMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7035.3	Standard polar	33892256
Cefclidin,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4432.4	Semi standard non polar	33892256
Cefclidin,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	4205.5	Standard non polar	33892256
Cefclidin,4TMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N[Si](C)(C)C)=N1	6340.6	Standard polar	33892256
Cefclidin,4TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4348.4	Semi standard non polar	33892256
Cefclidin,4TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4255.3	Standard non polar	33892256
Cefclidin,4TMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6093.8	Standard polar	33892256
Cefclidin,4TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4484.6	Semi standard non polar	33892256
Cefclidin,4TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4301.6	Standard non polar	33892256
Cefclidin,4TMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6388.4	Standard polar	33892256
Cefclidin,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4690.3	Semi standard non polar	33892256
Cefclidin,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4297.0	Standard non polar	33892256
Cefclidin,1TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	7202.2	Standard polar	33892256
Cefclidin,1TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4740.7	Semi standard non polar	33892256
Cefclidin,1TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4326.5	Standard non polar	33892256
Cefclidin,1TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	7697.1	Standard polar	33892256
Cefclidin,1TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4602.4	Semi standard non polar	33892256
Cefclidin,1TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4312.0	Standard non polar	33892256
Cefclidin,1TBDMS,isomer #3	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	7571.2	Standard polar	33892256
Cefclidin,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4819.3	Semi standard non polar	33892256
Cefclidin,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4462.0	Standard non polar	33892256
Cefclidin,2TBDMS,isomer #1	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	6978.2	Standard polar	33892256
Cefclidin,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4699.3	Semi standard non polar	33892256
Cefclidin,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4481.2	Standard non polar	33892256
Cefclidin,2TBDMS,isomer #2	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	6846.5	Standard polar	33892256
Cefclidin,2TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4804.0	Semi standard non polar	33892256
Cefclidin,2TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	4518.0	Standard non polar	33892256
Cefclidin,2TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N)=N1	7114.5	Standard polar	33892256
Cefclidin,2TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4749.1	Semi standard non polar	33892256
Cefclidin,2TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4501.3	Standard non polar	33892256
Cefclidin,2TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	7343.3	Standard polar	33892256
Cefclidin,2TBDMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4801.4	Semi standard non polar	33892256
Cefclidin,2TBDMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4599.2	Standard non polar	33892256
Cefclidin,2TBDMS,isomer #5	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7403.8	Standard polar	33892256
Cefclidin,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4831.8	Semi standard non polar	33892256
Cefclidin,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4634.2	Standard non polar	33892256
Cefclidin,3TBDMS,isomer #1	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	6489.1	Standard polar	33892256
Cefclidin,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4948.5	Semi standard non polar	33892256
Cefclidin,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	4678.2	Standard non polar	33892256
Cefclidin,3TBDMS,isomer #2	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N[Si](C)(C)C(C)(C)C)=N1	6724.1	Standard polar	33892256
Cefclidin,3TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4898.7	Semi standard non polar	33892256
Cefclidin,3TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4727.6	Standard non polar	33892256
Cefclidin,3TBDMS,isomer #3	CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6504.7	Standard polar	33892256
Cefclidin,3TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4826.6	Semi standard non polar	33892256
Cefclidin,3TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	4696.2	Standard non polar	33892256
Cefclidin,3TBDMS,isomer #4	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N)=N1	6677.6	Standard polar	33892256
Cefclidin,3TBDMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4858.7	Semi standard non polar	33892256
Cefclidin,3TBDMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4772.7	Standard non polar	33892256
Cefclidin,3TBDMS,isomer #5	CON=C(C(=O)N(C1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CSC12)[Si](C)(C)C(C)(C)C)C1=NSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6931.3	Standard polar	33892256

Spectra

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	¹³C NMR Spectrum (1D, 1000 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, 200 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	¹H NMR Spectrum (1D, 300 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	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	¹³C NMR Spectrum (1D, 600 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, 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	¹³C NMR Spectrum (1D, 800 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, 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

2291372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefclidin

METLIN ID

Not Available

PubChem Compound

3025677

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 Cefclidin (HMDB0249759)

MOL for HMDB0249759 (Cefclidin)

3D MOL for HMDB0249759 (Cefclidin)

3D SDF for HMDB0249759 (Cefclidin)

3D-SDF for HMDB0249759 (Cefclidin)

PDB for HMDB0249759 (Cefclidin)

3D PDB for HMDB0249759 (Cefclidin)

SMILES for HMDB0249759 (Cefclidin)

INCHI for HMDB0249759 (Cefclidin)

Structure for HMDB0249759 (Cefclidin)

3D Structure for HMDB0249759 (Cefclidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

NMR Spectra