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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (4) Show 5 proteins XML

enzymes (1)transporters (4) Show 5 proteins

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:57 UTC

HMDB ID

HMDB0015343

Secondary Accession Numbers

HMDB15343

Metabolite Identification

Common Name

Ceftriaxone

Description

Ceftriaxone is only found in individuals that have used or taken this drug. It is a broad-spectrum cephalosporin antibiotic with a very long half-life and high penetrability to meninges, eyes and inner ears. [PubChem]Ceftriaxone works by inhibiting the mucopeptide synthesis in the bacterial cell wall. The beta-lactam moiety of Ceftriaxone binds to carboxypeptidases, endopeptidases, and transpeptidases in the bacterial cytoplasmic membrane. These enzymes are involved in cell-wall synthesis and cell division. By binding to these enzymes, Ceftriaxone results in the formation of of defective cell walls and cell death.

Structure

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

 
  Mrv0541 02231215192D          
 
 37 40  0  0  1  0            999 V2000
   14.6027  -10.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6027  -11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -10.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777  -10.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7777  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -10.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -11.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -11.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740  -10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -9.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715  -10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115  -10.7254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590  -11.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740   -9.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -12.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027  -13.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -11.5504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641  -12.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -12.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -12.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -11.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -14.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -9.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

HMDB0015343
     RDKit          3D
Ceftriaxone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.3198    2.4516    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    2.0961    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.7885    1.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.4082    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    1.4624    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.6721    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    1.4141    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    2.6721    0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1830    2.6468   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.9696   -2.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.1646   -0.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.5180   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.0664   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    3.1012   -2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.6911   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.4849   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.3172   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.1161   -1.3521 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.3753   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -2.5478   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.4660   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -4.5820   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -3.2420   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771   -4.1117   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.0404    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.1463   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550    0.1321    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.0423    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    1.2415    1.6509 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.6004    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6491   -1.0620    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.6601    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.3296    0.3635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -3.1427    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918   -4.1474    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -1.8545    0.5581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646    2.0437    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    3.5536    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.9676    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.5756   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    3.5780    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.4003   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.4137   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4852    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -1.8506    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -0.0645    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    0.8200    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.5378    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.7033    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.6842    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    3.5797    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2808    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -3.9955   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316   -4.9768    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 30  8  1  0
 36 31  1  0
 30 11  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  1
 15 42  1  0
 17 43  1  0
 17 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  1
 32 52  1  0
 35 53  1  0
 35 54  1  0
M  END

 
  Mrv0541 02231215192D          
 
 37 40  0  0  1  0            999 V2000
   14.6027  -10.7254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6027  -11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -11.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -10.3129    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7777  -10.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7777  -11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -10.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3752  -11.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -11.9216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740  -10.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7476  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9315  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027   -9.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2715  -10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6115  -10.7254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590  -11.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6840  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740   -9.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3451  -12.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0463  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6027  -13.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4488  -11.5504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -11.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3641  -12.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1501  -12.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -13.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -12.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5938  -11.9629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -11.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -14.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2950  -13.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8513  -10.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -9.0281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 32 35  1  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015343

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

> <INCHI_KEY>
VAAUVRVFOQPIGI-SPQHTLEESA-N

> <FORMULA>
C18H18N8O7S3

> <MOLECULAR_WEIGHT>
554.58

> <EXACT_MASS>
554.04605704

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
51.46712614184927

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-1.7888243581242869

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.963583946696243

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1880236213884396

> <JCHEM_PKA_STRONGEST_BASIC>
4.166923225318286

> <JCHEM_POLAR_SURFACE_AREA>
208.98000000000002

> <JCHEM_REFRACTIVITY>
128.46669999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftriaxone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015343
     RDKit          3D
Ceftriaxone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.3198    2.4516    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    2.0961    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.7885    1.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.4082    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    1.4624    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.6721    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    1.4141    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    2.6721    0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1830    2.6468   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.9696   -2.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.1646   -0.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.5180   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.0664   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    3.1012   -2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.6911   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.4849   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.3172   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.1161   -1.3521 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.3753   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -2.5478   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.4660   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -4.5820   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -3.2420   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771   -4.1117   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.0404    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.1463   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550    0.1321    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.0423    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    1.2415    1.6509 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.6004    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6491   -1.0620    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.6601    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.3296    0.3635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -3.1427    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918   -4.1474    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -1.8545    0.5581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646    2.0437    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    3.5536    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.9676    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.5756   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    3.5780    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.4003   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.4137   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4852    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -1.8506    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -0.0645    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    0.8200    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.5378    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.7033    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.6842    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    3.5797    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2808    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -3.9955   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316   -4.9768    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 30  8  1  0
 36 31  1  0
 30 11  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  1
 15 42  1  0
 17 43  1  0
 17 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  1
 32 52  1  0
 35 53  1  0
 35 54  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.258 -20.021   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      27.258 -21.484   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      28.644 -22.254   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.953 -21.484   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.953 -20.021   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      28.644 -19.251   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      25.718 -20.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.718 -21.484   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      24.409 -19.251   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      23.100 -20.021   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      23.100 -21.484   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      24.409 -22.254   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      21.791 -19.251   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.262 -22.331   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.405 -20.021   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      27.258 -18.481   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      19.173 -19.097   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      17.941 -20.021   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      18.403 -21.561   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      19.943 -21.561   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      21.791 -17.634   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      28.644 -23.794   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      29.953 -24.641   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      27.258 -24.564   0.000  0.00  0.00           O+0
HETATM   25  S   UNK     0      32.571 -21.561   0.000  0.00  0.00           S+0
HETATM   26  C   UNK     0      33.880 -22.331   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      17.480 -22.793   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0      33.880 -23.871   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      35.189 -24.641   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.575 -23.871   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      36.575 -22.331   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      35.189 -21.561   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      35.189 -26.181   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      37.884 -24.641   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      35.189 -20.021   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      23.119 -16.852   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.119 -15.312   0.000  0.00  0.00           C+0
CONECT    1    2    6    7   16                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   22                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7    2   12                                                  
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13   10   15   21                                                  
CONECT   14    4   25                                                       
CONECT   15   13   17   20                                                  
CONECT   16    1                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   15                                                       
CONECT   21   13   36                                                       
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   14   26                                                       
CONECT   26   25   28   32                                                  
CONECT   27   19                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26   35                                                  
CONECT   33   29                                                            
CONECT   34   30                                                            
CONECT   35   32                                                            
CONECT   36   21   37                                                       
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0015343
HETATM    1  C1  UNL     1      -7.320   2.452   2.300  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.460   2.096   1.236  1.00  0.00           O  
HETATM    3  N1  UNL     1      -6.102   0.789   1.105  1.00  0.00           N  
HETATM    4  C2  UNL     1      -4.862   0.408   0.771  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.949   1.462   0.563  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.413   2.672   0.780  1.00  0.00           O  
HETATM    7  N2  UNL     1      -2.620   1.414   0.154  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.855   2.672   0.016  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.183   2.647  -1.325  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.637   2.970  -2.453  1.00  0.00           O  
HETATM   11  N3  UNL     1       0.021   2.165  -0.819  1.00  0.00           N  
HETATM   12  C6  UNL     1       1.303   1.518  -1.046  1.00  0.00           C  
HETATM   13  C7  UNL     1       2.118   2.066  -2.101  1.00  0.00           C  
HETATM   14  O4  UNL     1       1.645   3.101  -2.747  1.00  0.00           O  
HETATM   15  O5  UNL     1       3.343   1.691  -2.573  1.00  0.00           O  
HETATM   16  C8  UNL     1       1.618   0.485  -0.319  1.00  0.00           C  
HETATM   17  C9  UNL     1       2.794  -0.317  -0.330  1.00  0.00           C  
HETATM   18  S1  UNL     1       4.191  -0.116  -1.352  1.00  0.00           S  
HETATM   19  C10 UNL     1       5.410  -1.375  -0.992  1.00  0.00           C  
HETATM   20  N4  UNL     1       5.389  -2.548  -1.642  1.00  0.00           N  
HETATM   21  C11 UNL     1       6.324  -3.466  -1.342  1.00  0.00           C  
HETATM   22  O6  UNL     1       6.334  -4.582  -1.934  1.00  0.00           O  
HETATM   23  C12 UNL     1       7.304  -3.242  -0.386  1.00  0.00           C  
HETATM   24  O7  UNL     1       8.177  -4.112  -0.111  1.00  0.00           O  
HETATM   25  N5  UNL     1       7.262  -2.040   0.226  1.00  0.00           N  
HETATM   26  N6  UNL     1       6.350  -1.146  -0.069  1.00  0.00           N  
HETATM   27  C13 UNL     1       6.355   0.132   0.625  1.00  0.00           C  
HETATM   28  C14 UNL     1       0.584  -0.042   0.697  1.00  0.00           C  
HETATM   29  S2  UNL     1      -0.189   1.242   1.651  1.00  0.00           S  
HETATM   30  C15 UNL     1      -0.434   2.600   0.496  1.00  0.00           C  
HETATM   31  C16 UNL     1      -4.649  -1.062   0.649  1.00  0.00           C  
HETATM   32  C17 UNL     1      -3.430  -1.660   0.569  1.00  0.00           C  
HETATM   33  S3  UNL     1      -3.875  -3.330   0.363  1.00  0.00           S  
HETATM   34  C18 UNL     1      -5.565  -3.143   0.397  1.00  0.00           C  
HETATM   35  N7  UNL     1      -6.592  -4.147   0.279  1.00  0.00           N  
HETATM   36  N8  UNL     1      -5.692  -1.854   0.558  1.00  0.00           N  
HETATM   37  H1  UNL     1      -6.865   2.044   3.231  1.00  0.00           H  
HETATM   38  H2  UNL     1      -7.383   3.554   2.320  1.00  0.00           H  
HETATM   39  H3  UNL     1      -8.317   1.968   2.207  1.00  0.00           H  
HETATM   40  H4  UNL     1      -2.114   0.576  -0.090  1.00  0.00           H  
HETATM   41  H5  UNL     1      -2.407   3.578   0.241  1.00  0.00           H  
HETATM   42  H6  UNL     1       4.020   2.400  -2.898  1.00  0.00           H  
HETATM   43  H7  UNL     1       2.395  -1.414  -0.492  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.174  -0.485   0.764  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.988  -1.851   0.947  1.00  0.00           H  
HETATM   46  H10 UNL     1       6.747  -0.065   1.659  1.00  0.00           H  
HETATM   47  H11 UNL     1       7.044   0.820   0.119  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.348   0.538   0.728  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.114  -0.703   0.167  1.00  0.00           H  
HETATM   50  H14 UNL     1       1.156  -0.684   1.387  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.083   3.580   0.823  1.00  0.00           H  
HETATM   52  H16 UNL     1      -2.404  -1.281   0.637  1.00  0.00           H  
HETATM   53  H17 UNL     1      -7.347  -3.995  -0.396  1.00  0.00           H  
HETATM   54  H18 UNL     1      -6.532  -4.977   0.872  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   31
CONECT    5    6    6    7
CONECT    7    8   40
CONECT    8    9   30   41
CONECT    9   10   10   11
CONECT   11   12   30
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   42
CONECT   16   17   28
CONECT   17   18   43   44
CONECT   18   19
CONECT   19   20   20   26
CONECT   20   21
CONECT   21   22   22   23
CONECT   23   24   24   25
CONECT   25   26   45
CONECT   26   27
CONECT   27   46   47   48
CONECT   28   29   49   50
CONECT   29   30
CONECT   30   51
CONECT   31   32   32   36
CONECT   32   33   52
CONECT   33   34
CONECT   34   35   36   36
CONECT   35   53   54
END

HMDB0015343
     RDKit          3D
Ceftriaxone
 54 57  0  0  0  0  0  0  0  0999 V2000
   -7.3198    2.4516    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4597    2.0961    1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1025    0.7885    1.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.4082    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9488    1.4624    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4135    2.6721    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198    1.4141    0.1541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    2.6721    0.0157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1830    2.6468   -1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367    2.9696   -2.4529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0212    2.1646   -0.8191 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.5180   -1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    2.0664   -2.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    3.1012   -2.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    1.6911   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.4849   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944   -0.3172   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.1161   -1.3521 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4102   -1.3753   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3891   -2.5478   -1.6424 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.4660   -1.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340   -4.5820   -1.9344 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3037   -3.2420   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1771   -4.1117   -0.1111 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.0404    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496   -1.1463   -0.0688 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3550    0.1321    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839   -0.0423    0.6973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891    1.2415    1.6509 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.6004    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6491   -1.0620    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304   -1.6601    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753   -3.3296    0.3635 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5650   -3.1427    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918   -4.1474    0.2788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6925   -1.8545    0.5581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8646    2.0437    3.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    3.5536    2.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3168    1.9676    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137    0.5756   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    3.5780    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.4003   -2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.4137   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742   -0.4852    0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9876   -1.8506    0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7472   -0.0645    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    0.8200    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    0.5378    0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139   -0.7033    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560   -0.6842    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834    3.5797    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -1.2808    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3467   -3.9955   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5316   -4.9768    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  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  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 16 28  1  0
 28 29  1  0
 29 30  1  0
  4 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 30  8  1  0
 36 31  1  0
 30 11  1  0
 26 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  7 40  1  0
  8 41  1  1
 15 42  1  0
 17 43  1  0
 17 44  1  0
 25 45  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 28 49  1  0
 28 50  1  0
 30 51  1  1
 32 52  1  0
 35 53  1  0
 35 54  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Ceftriaxona	ChEBI
Ceftriaxonum	ChEBI
Rocephin	ChEBI
CTRX	Kegg
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulphanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Cefatriaxone	HMDB
Ceftriazone	HMDB
Benaxona	HMDB
Irex brand OF ceftriaxone	HMDB
Longacef	HMDB
Longaceph	HMDB
Pisa brand OF ceftriaxone sodium	HMDB
Terbac	HMDB
Ceftrex	HMDB
Ceftriaxon hexal	HMDB
Ceftriaxone sodium, anhydrous	HMDB
Ceftriaxone, disodium salt, hemiheptahydrate	HMDB
Columbia brand OF ceftriaxone	HMDB
Hexal brand OF ceftriaxone sodium	HMDB
Hoffman-la roche brand OF ceftriaxone sodium	HMDB
Rocefalin	HMDB
Syntex brand OF ceftriaxone sodium	HMDB
Ceftriaxon	HMDB
Ceftriaxon curamed	HMDB
Ceftriaxona LDP torlan	HMDB
Ceftriaxone sodium	HMDB
Ceftriaxone, disodium salt	HMDB
Anhydrous ceftriaxone sodium	HMDB
Boehringer mannheim brand OF ceftriaxone sodium	HMDB
Cefaxona	HMDB
Ceftriaxona andreu	HMDB
Ceftriaxone irex	HMDB
Curamed brand OF ceftriaxone sodium	HMDB
Fustery brand OF ceftriaxone sodium	HMDB
Galen brand OF ceftriaxone sodium	HMDB
Inibsa brand OF ceftriaxone sodium	HMDB
Lendacin	HMDB
Roche brand OF ceftriaxone sodium	HMDB
Hoffman la roche brand OF ceftriaxone sodium	HMDB
Rocefin	HMDB
Rocephine	HMDB
Sodium, ceftriaxone	HMDB
Tacex	HMDB

Chemical Formula

C₁₈H₁₈N₈O₇S₃

Average Molecular Weight

554.58

Monoisotopic Molecular Weight

554.04605704

IUPAC Name

(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

ceftriaxone

CAS Registry Number

73384-59-5

SMILES

[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1

InChI Key

VAAUVRVFOQPIGI-SPQHTLEESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Cyclic ketone
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Amine
Organopnictogen compound
Organonitrogen compound
Organic oxide
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

macrolide antibiotic (CHEBI:3732 )
Macrolides and lactone polyketides (C06912 )
Macrolides and lactone polyketides (LMPK04000014 )

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

Source

Exogenous

Exogenous (HMDB: HMDB0015343)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Antibacterial drug (HMDB: HMDB0015343)

Biological role

Modulator

Inhibitor

EC 3.5.2.6 (beta-lactamase) inhibitor (HMDB: HMDB0015343)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	> 155 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.1 g/L	Not Available
LogP	-1.7	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	212.274	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001052

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.1 g/L	ALOGPS
logP	-0.01	ALOGPS
logP	-1.8	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	4.17	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.98 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.47 m³·mol⁻¹	ChemAxon
Polarizability	51.47 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
DarkChem	[M+H]+	222.801	31661259
DarkChem	[M-H]-	213.001	31661259
DeepCCS	[M-2H]-	248.488	30932474
DeepCCS	[M+Na]+	223.633	30932474
AllCCS	[M+H]+	210.5	32859911
AllCCS	[M+H-H2O]+	209.2	32859911
AllCCS	[M+NH4]+	211.6	32859911
AllCCS	[M+Na]+	212.0	32859911
AllCCS	[M-H]-	199.7	32859911
AllCCS	[M+Na-2H]-	200.5	32859911
AllCCS	[M+HCOO]-	201.6	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.	3.15 minutes	32390414
Predicted by Siyang on May 30, 2022	10.9969 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.08 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	41.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1659.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	148.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	62.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	280.1 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	484.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	197.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	752.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	372.6 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	1196.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	274.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	289.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	357.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	209.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	131.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftriaxone	[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	5365.3	Standard polar	33892256
Ceftriaxone	[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3802.1	Standard non polar	33892256
Ceftriaxone	[H][C@]12SCC(CSC3=NC(=O)C(=O)NN3C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	5117.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftriaxone,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N)=N1	4672.6	Semi standard non polar	33892256
Ceftriaxone,1TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4825.0	Semi standard non polar	33892256
Ceftriaxone,1TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	4650.6	Semi standard non polar	33892256
Ceftriaxone,1TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4596.4	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4645.6	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3930.6	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	8589.7	Standard polar	33892256
Ceftriaxone,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4451.6	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3972.5	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	8120.7	Standard polar	33892256
Ceftriaxone,2TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	4535.3	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	3985.5	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	8487.9	Standard polar	33892256
Ceftriaxone,2TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4564.7	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4008.3	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	8049.1	Standard polar	33892256
Ceftriaxone,2TMS,isomer #5	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4641.7	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #5	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4022.4	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #5	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	8493.7	Standard polar	33892256
Ceftriaxone,2TMS,isomer #6	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4636.0	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #6	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4069.9	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #6	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	8286.6	Standard polar	33892256
Ceftriaxone,2TMS,isomer #7	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4451.5	Semi standard non polar	33892256
Ceftriaxone,2TMS,isomer #7	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4076.7	Standard non polar	33892256
Ceftriaxone,2TMS,isomer #7	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	8069.8	Standard polar	33892256
Ceftriaxone,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4483.0	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3982.9	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7561.8	Standard polar	33892256
Ceftriaxone,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4578.1	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3982.2	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	8080.2	Standard polar	33892256
Ceftriaxone,3TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4568.8	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4018.3	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7954.0	Standard polar	33892256
Ceftriaxone,3TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4388.6	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4036.1	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	7700.9	Standard polar	33892256
Ceftriaxone,3TMS,isomer #5	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4488.0	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #5	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4064.7	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #5	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7496.0	Standard polar	33892256
Ceftriaxone,3TMS,isomer #6	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4485.9	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #6	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4104.4	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #6	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7367.1	Standard polar	33892256
Ceftriaxone,3TMS,isomer #7	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4527.2	Semi standard non polar	33892256
Ceftriaxone,3TMS,isomer #7	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4113.6	Standard non polar	33892256
Ceftriaxone,3TMS,isomer #7	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7780.6	Standard polar	33892256
Ceftriaxone,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4469.0	Semi standard non polar	33892256
Ceftriaxone,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4041.7	Standard non polar	33892256
Ceftriaxone,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	7053.4	Standard polar	33892256
Ceftriaxone,4TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4443.7	Semi standard non polar	33892256
Ceftriaxone,4TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4072.5	Standard non polar	33892256
Ceftriaxone,4TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6970.9	Standard polar	33892256
Ceftriaxone,4TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4523.3	Semi standard non polar	33892256
Ceftriaxone,4TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4070.5	Standard non polar	33892256
Ceftriaxone,4TMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7474.9	Standard polar	33892256
Ceftriaxone,4TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4431.7	Semi standard non polar	33892256
Ceftriaxone,4TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4159.3	Standard non polar	33892256
Ceftriaxone,4TMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6840.3	Standard polar	33892256
Ceftriaxone,1TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N)=N1	4865.6	Semi standard non polar	33892256
Ceftriaxone,1TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4978.4	Semi standard non polar	33892256
Ceftriaxone,1TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	4902.3	Semi standard non polar	33892256
Ceftriaxone,1TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4816.3	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4945.6	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4339.7	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	8126.8	Standard polar	33892256
Ceftriaxone,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4824.6	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4349.3	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7828.2	Standard polar	33892256
Ceftriaxone,2TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	4921.9	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	4353.7	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N)=N1	8099.0	Standard polar	33892256
Ceftriaxone,2TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4904.5	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4421.1	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7595.1	Standard polar	33892256
Ceftriaxone,2TBDMS,isomer #5	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4995.8	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #5	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4422.3	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #5	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7881.9	Standard polar	33892256
Ceftriaxone,2TBDMS,isomer #6	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4999.4	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #6	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4438.0	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #6	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7903.3	Standard polar	33892256
Ceftriaxone,2TBDMS,isomer #7	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4868.7	Semi standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #7	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4443.9	Standard non polar	33892256
Ceftriaxone,2TBDMS,isomer #7	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7681.4	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4961.5	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4535.8	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7182.1	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5059.1	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4530.4	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7543.9	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5047.5	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4548.7	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #3	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7537.8	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4950.7	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4554.1	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #4	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	7347.3	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #5	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4995.3	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #5	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4615.3	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #5	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7010.8	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #6	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4993.3	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #6	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4643.2	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #6	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)[NH]N3C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6986.9	Standard polar	33892256
Ceftriaxone,3TBDMS,isomer #7	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5070.9	Semi standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #7	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4644.2	Standard non polar	33892256
Ceftriaxone,3TBDMS,isomer #7	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NC(=O)C(=O)N([Si](C)(C)C(C)(C)C)N3C)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	7255.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0924040000-11c1c4ec5dc051494298	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-9774123000-c094d2c5681b0477a4aa	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS ("Ceftriaxone,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftriaxone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 10V, Positive-QTOF	splash10-0apl-3069470000-ea9533b06f6d727b78d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 20V, Positive-QTOF	splash10-05mk-6139010000-862d2dcbf27819f7fdaa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 40V, Positive-QTOF	splash10-0002-9043100000-fbf004668a64dff18475	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 10V, Negative-QTOF	splash10-0a4r-5691220000-22e1520a7886282ef024	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 20V, Negative-QTOF	splash10-0a4l-4940000000-3a6002666fe076cf5ad8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 40V, Negative-QTOF	splash10-0006-9100000000-160408d1a7b4d7ae1995	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 10V, Positive-QTOF	splash10-0a4i-0013090000-bb4e8b82e0fb04e55aad	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 20V, Positive-QTOF	splash10-0avi-0466190000-080d962933aef409d2d1	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 40V, Positive-QTOF	splash10-056u-1944420000-18694b9d401854bf9e80	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 10V, Negative-QTOF	splash10-0pb9-0910080000-bcb5ef0d6c356695310e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 20V, Negative-QTOF	splash10-0a4i-0900000000-803717215c9d04868fa4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftriaxone 40V, Negative-QTOF	splash10-052f-9400000000-75fd909b2cc72f5d0010	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

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01212	21059682	details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01212	21059682	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01212

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4586394

KEGG Compound ID

C06683

BioCyc ID

CPD-12294

BiGG ID

Not Available

Wikipedia Link

Ceftriaxone

METLIN ID

Not Available

PubChem Compound

5479530

PDB ID

Not Available

ChEBI ID

29007

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

Enzymes

Enzyme Details

1. Glutamine synthetase

General function:: Involved in glutamate-ammonia ligase activity
Specific function:: This enzyme has 2 functions: it catalyzes the production of glutamine and 4-aminobutanoate (gamma-aminobutyric acid, GABA), the latter in a pyridoxal phosphate-independent manner (By similarity). Essential for proliferation of fetal skin fibroblasts.
Gene Name:: GLUL
Uniprot ID:: P15104
Molecular weight:: 42064.15

References

Tumani H, Smirnov A, Barchfeld S, Olgemoller U, Maier K, Lange P, Bruck W, Nau R: Inhibition of glutamine synthetase in rabbit pneumococcal meningitis is associated with neuronal apoptosis in the dentate gyrus. Glia. 2000 Mar;30(1):11-8. [PubMed:10696140 ]
Verma R, Mishra V, Sasmal D, Raghubir R: Pharmacological evaluation of glutamate transporter 1 (GLT-1) mediated neuroprotection following cerebral ischemia/reperfusion injury. Eur J Pharmacol. 2010 Jul 25;638(1-3):65-71. doi: 10.1016/j.ejphar.2010.04.021. Epub 2010 Apr 24. [PubMed:20423712 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 11

General function:: Involved in transporter activity
Specific function:: Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds
Gene Name:: SLC22A11
Uniprot ID:: Q9NSA0
Molecular weight:: 59970.9

References

Takeda M, Babu E, Narikawa S, Endou H: Interaction of human organic anion transporters with various cephalosporin antibiotics. Eur J Pharmacol. 2002 Mar 8;438(3):137-42. [PubMed:11909604 ]

Enzyme Details

2. Solute carrier family 15 member 1

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides. May constitute a major route for the absorption of protein digestion end-products
Gene Name:: SLC15A1
Uniprot ID:: P46059
Molecular weight:: 78805.3

References

Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]

Enzyme Details

3. Solute carrier family 15 member 2

General function:: Involved in transporter activity
Specific function:: Proton-coupled intake of oligopeptides of 2 to 4 amino acids with a preference for dipeptides
Gene Name:: SLC15A2
Uniprot ID:: Q16348
Molecular weight:: 81782.8

References

Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]

Enzyme Details

4. Solute carrier family 22 member 6

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

References

Takeda M, Babu E, Narikawa S, Endou H: Interaction of human organic anion transporters with various cephalosporin antibiotics. Eur J Pharmacol. 2002 Mar 8;438(3):137-42. [PubMed:11909604 ]
Jung KY, Takeda M, Shimoda M, Narikawa S, Tojo A, Kim DK, Chairoungdua A, Choi BK, Kusuhara H, Sugiyama Y, Sekine T, Endou H: Involvement of rat organic anion transporter 3 (rOAT3) in cephaloridine-induced nephrotoxicity: in comparison with rOAT1. Life Sci. 2002 Mar 8;70(16):1861-74. [PubMed:12005172 ]
Jariyawat S, Sekine T, Takeda M, Apiwattanakul N, Kanai Y, Sophasan S, Endou H: The interaction and transport of beta-lactam antibiotics with the cloned rat renal organic anion transporter 1. J Pharmacol Exp Ther. 1999 Aug;290(2):672-7. [PubMed:10411577 ]

Showing metabocard for Ceftriaxone (HMDB0015343)

MOL for HMDB0015343 (Ceftriaxone)

3D MOL for HMDB0015343 (Ceftriaxone)

3D SDF for HMDB0015343 (Ceftriaxone)

3D-SDF for HMDB0015343 (Ceftriaxone)

PDB for HMDB0015343 (Ceftriaxone)

3D PDB for HMDB0015343 (Ceftriaxone)

SMILES for HMDB0015343 (Ceftriaxone)

INCHI for HMDB0015343 (Ceftriaxone)

Structure for HMDB0015343 (Ceftriaxone)

3D Structure for HMDB0015343 (Ceftriaxone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References

References

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References