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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015425

Secondary Accession Numbers

HMDB15425

Metabolite Identification

Common Name

Cefotetan

Description

Cefotetan is only found in individuals that have used or taken this drug. It is a semisynthetic cephamycin antibiotic that is administered intravenously or intramuscularly. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative microorganisms. [PubChem]The bactericidal action of cefotetan results from inhibition of cell wall synthesis by binding and inhibiting the bacterial penicillin binding proteins which help in the cell wall biosynthesis.

Structure

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


  Mrv0541 04191212172D          

 37 40  0  0  1  0            999 V2000
    9.5637   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.8079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -6.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -5.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3202   -5.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3202   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -7.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -6.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -4.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -6.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -4.0104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -5.0223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -3.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -5.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   -6.0391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -5.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   -4.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115   -3.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6618   -4.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -4.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  9 10  1  0  0  0  0
 20 22  2  0  0  0  0
  9 11  2  0  0  0  0
 22 23  1  0  0  0  0
  4  9  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 12  2  0  0  0  0
 24 26  2  0  0  0  0
  1  2  1  0  0  0  0
  7 13  1  1  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  7 14  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 13 16  1  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 16 17  1  0  0  0  0
 35 36  1  0  0  0  0
  6 37  1  6  0  0  0
M  END

HMDB0015425
     RDKit          3D
Cefotetan
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.3281    3.6895    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    2.5100    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    1.5157    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1865    0.3275    0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    0.3559   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.3673   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.8388   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -1.3339    0.8086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.8787    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.8297    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131   -0.3821   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    0.0083   -1.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1130   -0.3335   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451   -1.2279    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -1.1866    2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -1.6553    2.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.4844   -1.4319 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.8130   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.5591   -1.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.8025   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.2707   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.6726   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.0745   -3.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -1.6208   -3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.8866   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -2.0000   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.7051   -1.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.3741    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956   -2.3487    1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -1.7686    2.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414   -0.4674    2.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   -0.1995    0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    1.1137    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.4860    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0444    1.7918 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.2947    0.7069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0171    4.3708    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    4.1549    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    3.5131    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5452    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.7073   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9230   -0.5242   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    0.8243   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -2.5034    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -2.3402   -3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -2.5413   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.8135   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0447   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.7690    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    1.5588    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.4471    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.2529    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    2.2586    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36  3  1  0
 17  7  1  0
 36 20  1  0
 32 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 33 48  1  0
 33 49  1  0
 33 50  1  0
 34 51  1  0
 34 52  1  0
 36 53  1  6
M  END


  Mrv0541 04191212172D          

 37 40  0  0  1  0            999 V2000
    9.5637   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -4.8079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -6.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -5.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3202   -5.2141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3202   -6.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -7.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5637   -7.6894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -6.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6052   -4.8079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   -4.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6053   -3.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -5.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -4.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8899   -6.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -4.0104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -5.0223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -3.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484   -2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -4.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -5.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0181   -3.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -2.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2784   -6.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   -6.0391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -5.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3288   -4.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5860   -3.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115   -3.9426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6618   -4.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4472   -4.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1390   -4.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  9 10  1  0  0  0  0
 20 22  2  0  0  0  0
  9 11  2  0  0  0  0
 22 23  1  0  0  0  0
  4  9  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 12  2  0  0  0  0
 24 26  2  0  0  0  0
  1  2  1  0  0  0  0
  7 13  1  1  0  0  0
 23 27  1  0  0  0  0
 23 28  2  0  0  0  0
  1  4  2  0  0  0  0
  1 29  1  0  0  0  0
  7 14  1  0  0  0  0
 29 30  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 14 15  1  0  0  0  0
  6  7  1  0  0  0  0
 13 16  1  0  0  0  0
  7  8  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 16 17  1  0  0  0  0
 35 36  1  0  0  0  0
  6 37  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0015425

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1

> <INCHI_KEY>
SRZNHPXWXCNNDU-IXOPCIAXSA-N

> <FORMULA>
C17H17N7O8S4

> <MOLECULAR_WEIGHT>
575.619

> <EXACT_MASS>
575.002143315

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
51.81011815993955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.37600145566666593

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.06305361167874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.231407520417234

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2866246915387074

> <JCHEM_POLAR_SURFACE_AREA>
219.92999999999995

> <JCHEM_REFRACTIVITY>
153.55229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefotetan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015425
     RDKit          3D
Cefotetan
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.3281    3.6895    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    2.5100    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    1.5157    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1865    0.3275    0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    0.3559   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.3673   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.8388   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -1.3339    0.8086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.8787    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.8297    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131   -0.3821   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    0.0083   -1.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1130   -0.3335   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451   -1.2279    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -1.1866    2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -1.6553    2.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.4844   -1.4319 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.8130   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.5591   -1.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.8025   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.2707   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.6726   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.0745   -3.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -1.6208   -3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.8866   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -2.0000   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.7051   -1.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.3741    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956   -2.3487    1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -1.7686    2.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414   -0.4674    2.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   -0.1995    0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    1.1137    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.4860    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0444    1.7918 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.2947    0.7069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0171    4.3708    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    4.1549    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    3.5131    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5452    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.7073   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9230   -0.5242   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    0.8243   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -2.5034    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -2.3402   -3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -2.5413   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.8135   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0447   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.7690    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    1.5588    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.4471    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.2529    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    2.2586    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36  3  1  0
 17  7  1  0
 36 20  1  0
 32 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 33 48  1  0
 33 49  1  0
 33 50  1  0
 34 51  1  0
 34 52  1  0
 36 53  1  6
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      17.852 -11.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.852  -9.733   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      16.527  -8.975   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      16.527 -12.043   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      15.193 -11.273   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.193  -9.733   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.664  -9.733   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.664 -11.273   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.527 -13.583   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.193 -14.354   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      17.852 -14.354   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      12.330 -12.043   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      12.330  -8.975   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      13.664  -8.205   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.330  -7.435   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.995  -9.733   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.661  -8.975   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.995 -11.273   0.000  0.00  0.00           O+0
HETATM   19  S   UNK     0       9.260  -7.486   0.000  0.00  0.00           S+0
HETATM   20  C   UNK     0       7.772  -7.886   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0       8.171  -9.375   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       6.437  -7.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.437  -5.576   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.102  -7.886   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.102  -9.426   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       3.767  -7.116   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       7.772  -4.806   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.102  -4.806   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      19.186 -12.043   0.000  0.00  0.00           C+0
HETATM   30  S   UNK     0      20.521 -11.273   0.000  0.00  0.00           S+0
HETATM   31  C   UNK     0      20.522  -9.732   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      19.280  -8.824   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      19.761  -7.358   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      21.301  -7.360   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      21.769  -8.828   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      23.235  -9.308   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      15.193  -8.205   0.000  0.00  0.00           H+0
CONECT    1    2    4   29                                                  
CONECT    2    1    3                                                       
CONECT    3    6    2                                                       
CONECT    4    5    9    1                                                  
CONECT    5    8    4    6                                                  
CONECT    6    3    5    7   37                                             
CONECT    7   13   14    6    8                                             
CONECT    8    5   12    7                                                  
CONECT    9   10   11    4                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    7   16                                                       
CONECT   14    7   15                                                       
CONECT   15   14                                                            
CONECT   16   18   13   17                                                  
CONECT   17   19   21   16                                                  
CONECT   18   16                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   17                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   27   28                                                  
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23                                                            
CONECT   28   23                                                            
CONECT   29    1   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31   36                                                  
CONECT   36   35                                                            
CONECT   37    6                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0015425
HETATM    1  C1  UNL     1      -0.328   3.689   1.289  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.989   2.510   1.117  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.367   1.516   0.443  1.00  0.00           C  
HETATM    4  N1  UNL     1      -1.187   0.327   0.345  1.00  0.00           N  
HETATM    5  C3  UNL     1      -2.294   0.356  -0.537  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.572   1.367  -1.219  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.186  -0.839  -0.689  1.00  0.00           C  
HETATM    8  S1  UNL     1      -4.049  -1.334   0.809  1.00  0.00           S  
HETATM    9  C5  UNL     1      -5.612  -0.879   0.088  1.00  0.00           C  
HETATM   10  C6  UNL     1      -6.881  -0.830   0.462  1.00  0.00           C  
HETATM   11  C7  UNL     1      -7.913  -0.382  -0.453  1.00  0.00           C  
HETATM   12  N2  UNL     1      -7.568   0.008  -1.765  1.00  0.00           N  
HETATM   13  O3  UNL     1      -9.113  -0.334  -0.103  1.00  0.00           O  
HETATM   14  C8  UNL     1      -7.245  -1.228   1.800  1.00  0.00           C  
HETATM   15  O4  UNL     1      -8.437  -1.187   2.164  1.00  0.00           O  
HETATM   16  O5  UNL     1      -6.276  -1.655   2.681  1.00  0.00           O  
HETATM   17  S2  UNL     1      -4.782  -0.484  -1.432  1.00  0.00           S  
HETATM   18  C9  UNL     1       0.182   1.813  -0.914  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.018   2.559  -1.897  1.00  0.00           O  
HETATM   20  N3  UNL     1       1.145   0.803  -0.643  1.00  0.00           N  
HETATM   21  C10 UNL     1       1.929  -0.271  -1.150  1.00  0.00           C  
HETATM   22  C11 UNL     1       1.688  -0.673  -2.558  1.00  0.00           C  
HETATM   23  O7  UNL     1       0.757  -0.075  -3.210  1.00  0.00           O  
HETATM   24  O8  UNL     1       2.348  -1.621  -3.275  1.00  0.00           O  
HETATM   25  C12 UNL     1       2.860  -0.887  -0.479  1.00  0.00           C  
HETATM   26  C13 UNL     1       3.697  -2.000  -0.938  1.00  0.00           C  
HETATM   27  S3  UNL     1       5.445  -1.705  -1.080  1.00  0.00           S  
HETATM   28  C14 UNL     1       6.312  -1.374   0.414  1.00  0.00           C  
HETATM   29  N4  UNL     1       6.796  -2.349   1.224  1.00  0.00           N  
HETATM   30  N5  UNL     1       7.410  -1.769   2.214  1.00  0.00           N  
HETATM   31  N6  UNL     1       7.341  -0.467   2.073  1.00  0.00           N  
HETATM   32  N7  UNL     1       6.668  -0.200   0.968  1.00  0.00           N  
HETATM   33  C15 UNL     1       6.404   1.114   0.458  1.00  0.00           C  
HETATM   34  C16 UNL     1       3.143  -0.486   0.942  1.00  0.00           C  
HETATM   35  S4  UNL     1       1.569  -0.044   1.792  1.00  0.00           S  
HETATM   36  C17 UNL     1       1.078   1.295   0.707  1.00  0.00           C  
HETATM   37  H1  UNL     1      -1.017   4.371   1.862  1.00  0.00           H  
HETATM   38  H2  UNL     1       0.088   4.155   0.400  1.00  0.00           H  
HETATM   39  H3  UNL     1       0.517   3.513   2.019  1.00  0.00           H  
HETATM   40  H4  UNL     1      -0.997  -0.545   0.896  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.670  -1.707  -1.163  1.00  0.00           H  
HETATM   42  H6  UNL     1      -7.923  -0.524  -2.611  1.00  0.00           H  
HETATM   43  H7  UNL     1      -6.957   0.824  -1.979  1.00  0.00           H  
HETATM   44  H8  UNL     1      -5.739  -2.503   2.589  1.00  0.00           H  
HETATM   45  H9  UNL     1       1.871  -2.340  -3.800  1.00  0.00           H  
HETATM   46  H10 UNL     1       3.313  -2.541  -1.801  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.598  -2.813  -0.111  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.672   1.045  -0.382  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.956   1.769   1.234  1.00  0.00           H  
HETATM   50  H14 UNL     1       7.347   1.559   0.039  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.726   0.447   0.896  1.00  0.00           H  
HETATM   52  H16 UNL     1       3.652  -1.253   1.521  1.00  0.00           H  
HETATM   53  H17 UNL     1       1.608   2.259   0.860  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4   18   36
CONECT    4    5   40
CONECT    5    6    6    7
CONECT    7    8   17   41
CONECT    8    9
CONECT    9   10   10   17
CONECT   10   11   14
CONECT   11   12   13   13
CONECT   12   42   43
CONECT   14   15   15   16
CONECT   16   44
CONECT   18   19   19   20
CONECT   20   21   36
CONECT   21   22   25   25
CONECT   22   23   23   24
CONECT   24   45
CONECT   25   26   34
CONECT   26   27   46   47
CONECT   27   28
CONECT   28   29   29   32
CONECT   29   30
CONECT   30   31   31
CONECT   31   32
CONECT   32   33
CONECT   33   48   49   50
CONECT   34   35   51   52
CONECT   35   36
CONECT   36   53
END

HMDB0015425
     RDKit          3D
Cefotetan
 53 56  0  0  0  0  0  0  0  0999 V2000
   -0.3281    3.6895    1.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    2.5100    1.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    1.5157    0.4430 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1865    0.3275    0.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    0.3559   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5717    1.3673   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855   -0.8388   -0.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -1.3339    0.8086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -0.8787    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.8297    0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9131   -0.3821   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5677    0.0083   -1.7651 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1130   -0.3335   -0.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2451   -1.2279    1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4369   -1.1866    2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2764   -1.6553    2.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -0.4844   -1.4319 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.8130   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.5591   -1.8972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.8025   -0.6427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -0.2707   -1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883   -0.6726   -2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568   -0.0745   -3.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476   -1.6208   -3.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -0.8866   -0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965   -2.0000   -0.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.7051   -1.0805 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3116   -1.3741    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7956   -2.3487    1.2236 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -1.7686    2.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414   -0.4674    2.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682   -0.1995    0.9681 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4044    1.1137    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.4860    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -0.0444    1.7918 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    1.2947    0.7069 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0171    4.3708    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0884    4.1549    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168    3.5131    2.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5452    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705   -1.7073   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9230   -0.5242   -2.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9569    0.8243   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7391   -2.5034    2.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8709   -2.3402   -3.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127   -2.5413   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.8135   -0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0447   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562    1.7690    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3468    1.5588    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.4471    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -1.2529    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    2.2586    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  1
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 11 13  2  0
 10 14  1  0
 14 15  2  0
 14 16  1  0
  9 17  1  0
  3 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 21 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 25 34  1  0
 34 35  1  0
 35 36  1  0
 36  3  1  0
 17  7  1  0
 36 20  1  0
 32 28  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  4 40  1  0
  7 41  1  0
 12 42  1  0
 12 43  1  0
 16 44  1  0
 24 45  1  0
 26 46  1  0
 26 47  1  0
 33 48  1  0
 33 49  1  0
 33 50  1  0
 34 51  1  0
 34 52  1  0
 36 53  1  6
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid	ChEBI
Cefotetanum	ChEBI
(6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylate	Generator
CTT	HMDB

Chemical Formula

C₁₇H₁₇N₇O₈S₄

Average Molecular Weight

575.619

Monoisotopic Molecular Weight

575.002143315

IUPAC Name

(6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

cefotetan

CAS Registry Number

69712-56-7

SMILES

[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O

InChI Identifier

InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/b12-6-/t13?,15-,17+/m1/s1

InChI Key

SRZNHPXWXCNNDU-IXOPCIAXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephamycins. Cephamycins are compounds containing a the cephalosporin (oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid) nucleus, with an alkyloxy group attached to the C6 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephamycins

Alternative Parents

Substituents

Cephamycin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Aryl thioether
Alkylarylthioether
Meta-thiazine
Dicarboxylic acid or derivatives
Vinylogous thioester
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Tetrazole
Azetidine
Carboxamide group
Dithietane
Ketene acetal or derivatives
Primary carboxylic acid amide
Secondary carboxylic acid amide
Hemithioaminal
Thioether
Sulfenyl compound
Azacycle
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3499 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015425)

Source

Exogenous

Exogenous (HMDB: HMDB0015425)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.52 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.52 g/L	ALOGPS
logP	-0.65	ALOGPS
logP	-0.38	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	219.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.55 m³·mol⁻¹	ChemAxon
Polarizability	51.81 Å³	ChemAxon
Number of Rings	4	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]-	236.477	30932474
DeepCCS	[M+Na]+	211.9	30932474
AllCCS	[M+H]+	209.7	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	210.6	32859911
AllCCS	[M+Na]+	210.9	32859911
AllCCS	[M-H]-	198.4	32859911
AllCCS	[M+Na-2H]-	199.4	32859911
AllCCS	[M+HCOO]-	200.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	3.51 minutes	32390414
Predicted by Siyang on May 30, 2022	11.7905 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.79 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	70.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2070.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	216.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	98.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	157.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	284.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	453.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	299.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	848.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	391.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1455.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	472.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	206.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	345.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefotetan	[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O	6008.3	Standard polar	33892256
Cefotetan	[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O	3528.5	Standard non polar	33892256
Cefotetan	[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O	4898.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefotetan,1TMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4948.2	Semi standard non polar	33892256
Cefotetan,1TMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4999.0	Semi standard non polar	33892256
Cefotetan,1TMS,isomer #3	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5006.3	Semi standard non polar	33892256
Cefotetan,1TMS,isomer #4	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4973.1	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4836.8	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4859.5	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4791.2	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #4	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4883.3	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #5	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4864.9	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #6	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4828.9	Semi standard non polar	33892256
Cefotetan,2TMS,isomer #7	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4901.9	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4760.7	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	3908.8	Standard non polar	33892256
Cefotetan,3TMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	7850.0	Standard polar	33892256
Cefotetan,3TMS,isomer #2	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4691.1	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #2	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	3926.7	Standard non polar	33892256
Cefotetan,3TMS,isomer #2	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	7805.7	Standard polar	33892256
Cefotetan,3TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4668.4	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4030.8	Standard non polar	33892256
Cefotetan,3TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	7383.5	Standard polar	33892256
Cefotetan,3TMS,isomer #4	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4729.9	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #4	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4075.7	Standard non polar	33892256
Cefotetan,3TMS,isomer #4	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	7651.8	Standard polar	33892256
Cefotetan,3TMS,isomer #5	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4736.0	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #5	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4019.6	Standard non polar	33892256
Cefotetan,3TMS,isomer #5	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	7387.9	Standard polar	33892256
Cefotetan,3TMS,isomer #6	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4810.9	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #6	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4064.9	Standard non polar	33892256
Cefotetan,3TMS,isomer #6	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	7757.1	Standard polar	33892256
Cefotetan,3TMS,isomer #7	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4767.4	Semi standard non polar	33892256
Cefotetan,3TMS,isomer #7	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4186.2	Standard non polar	33892256
Cefotetan,3TMS,isomer #7	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	7366.6	Standard polar	33892256
Cefotetan,4TMS,isomer #1	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4577.8	Semi standard non polar	33892256
Cefotetan,4TMS,isomer #1	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4004.2	Standard non polar	33892256
Cefotetan,4TMS,isomer #1	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	6977.9	Standard polar	33892256
Cefotetan,4TMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4686.0	Semi standard non polar	33892256
Cefotetan,4TMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4041.1	Standard non polar	33892256
Cefotetan,4TMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	7371.7	Standard polar	33892256
Cefotetan,4TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4629.2	Semi standard non polar	33892256
Cefotetan,4TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	4165.0	Standard non polar	33892256
Cefotetan,4TMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O[Si](C)(C)C)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	6900.9	Standard polar	33892256
Cefotetan,4TMS,isomer #4	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4693.1	Semi standard non polar	33892256
Cefotetan,4TMS,isomer #4	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	4152.6	Standard non polar	33892256
Cefotetan,4TMS,isomer #4	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C)[Si](C)(C)C)S2)[Si](C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	6932.0	Standard polar	33892256
Cefotetan,1TBDMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5162.3	Semi standard non polar	33892256
Cefotetan,1TBDMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	5220.1	Semi standard non polar	33892256
Cefotetan,1TBDMS,isomer #3	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5191.4	Semi standard non polar	33892256
Cefotetan,1TBDMS,isomer #4	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5204.5	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #1	CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	5238.8	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #2	CO[C@@]1(NC(=O)C2SC(=C(C(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5193.8	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #3	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5230.1	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #4	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	5237.2	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #5	CO[C@@]1(N(C(=O)C2SC(=C(C(N)=O)C(=O)O)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NN=NN3C)CS[C@@H]21	5283.9	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #6	CO[C@@]1(N(C(=O)C2SC(=C(C(=O)O)C(=O)N[Si](C)(C)C(C)(C)C)S2)[Si](C)(C)C(C)(C)C)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5246.9	Semi standard non polar	33892256
Cefotetan,2TBDMS,isomer #7	CO[C@@]1(NC(=O)C2SC(=C(C(=O)O)C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)S2)C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3C)CS[C@@H]21	5280.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-7446190000-64b0ca2a6dc908a6bada	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9241313000-88036319046c6b0678e8	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS ("Cefotetan,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotetan GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cefotetan LC-ESI-qTof , Positive-QTOF	splash10-0gbj-2931000000-26d25283c3c9434e6594	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 10V, Positive-QTOF	splash10-004j-0222290000-bf6ec18b46ac36cd9d72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 20V, Positive-QTOF	splash10-00si-0290000000-8c9bf9889e9b7b1464db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 40V, Positive-QTOF	splash10-0002-0940000000-e44c42d02a620d6b108f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 10V, Negative-QTOF	splash10-000x-2355090000-e8299a16187c0b5d5a17	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 20V, Negative-QTOF	splash10-0a4m-9623310000-d158673706cdc859a1ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 40V, Negative-QTOF	splash10-0h2g-6891000000-79e6ff191ca33e5efaea	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 10V, Positive-QTOF	splash10-0a4i-0000490000-677e2d305f24a44d7e0b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 20V, Positive-QTOF	splash10-0pba-0330090000-6556d7d1292fce32de81	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 40V, Positive-QTOF	splash10-003s-1914640000-fb49dc9c6edf96e45d9d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 10V, Negative-QTOF	splash10-00di-0300090000-37328e1be69127ede998	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 20V, Negative-QTOF	splash10-00or-1610920000-07959b08aa46623fa913	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotetan 40V, Negative-QTOF	splash10-066r-7900000000-fddc88c7c69c42729fd5	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01330	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01330	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01330

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

47904

KEGG Compound ID

C06886

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefotetan

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

3499

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Cefotetan (HMDB0015425)

MOL for HMDB0015425 (Cefotetan)

3D MOL for HMDB0015425 (Cefotetan)

3D SDF for HMDB0015425 (Cefotetan)

3D-SDF for HMDB0015425 (Cefotetan)

PDB for HMDB0015425 (Cefotetan)

3D PDB for HMDB0015425 (Cefotetan)

SMILES for HMDB0015425 (Cefotetan)

INCHI for HMDB0015425 (Cefotetan)

Structure for HMDB0015425 (Cefotetan)

3D Structure for HMDB0015425 (Cefotetan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra