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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References transporters (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:54 UTC

HMDB ID

HMDB0015244

Secondary Accession Numbers

HMDB15244

Metabolite Identification

Common Name

Cefuroxime

Description

Cefuroxime is only found in individuals that have used or taken this drug. It is a broad-spectrum cephalosporin antibiotic resistant to beta-lactamase. It has been proposed for infections with gram-negative and gram-positive organisms, gonorrhea, and haemophilus. [PubChem]Cefuroxime, like the penicillins, is a beta-lactam antibiotic. By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, it inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cefuroxime interferes with an autolysin inhibitor.

Structure

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


  Mrv0541 04191212162D          

 30 32  0  0  1  0            999 V2000
    9.8459   -4.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8459   -5.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -4.2566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -4.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0210   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -4.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -5.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -4.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -5.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -6.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -7.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -5.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -3.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246   -5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -5.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301   -5.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247   -6.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941   -3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -2.1770    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
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 13 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

HMDB0015244
     RDKit          3D
Cefuroxime
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6270    2.1779    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    2.4419    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.5258    1.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.9533    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.3167    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    2.1772    2.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8267    1.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.2977    2.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5961    0.1257    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.6648    3.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.2837    1.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2949    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -1.0266    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.1048    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -1.6675    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.1584   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.6308   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -1.3477   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.7797   -2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -2.5190   -2.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.4969   -3.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.5592   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.0517   -0.3138 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.6538    1.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7534   -0.0088   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -0.4200   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -1.3321   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.4583   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.6537   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.1049    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.3256    4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    2.7538    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1232    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0158    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.6766    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.2862   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.1870   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -2.3725   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -3.2130   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.1830   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.8314   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    2.3910    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -0.0792   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -1.8555   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.0924   -2.3472 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  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24  8  1  0
 29 25  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  8 34  1  1
 15 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  1
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END


  Mrv0541 04191212162D          

 30 32  0  0  1  0            999 V2000
    9.8459   -4.6691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8459   -5.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -5.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2748   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -4.2566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0210   -4.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0210   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -4.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -4.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922   -5.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066   -5.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8777   -4.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0001   -5.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5604   -6.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8360   -7.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2647   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519   -4.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459   -3.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -4.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8024   -4.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706   -5.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9052   -5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776   -3.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7246   -5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4249   -5.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1301   -5.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247   -6.7288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941   -3.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5942   -2.1770    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
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 13 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015244

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

> <INCHI_KEY>
JFPVXVDWJQMJEE-IZRZKJBUSA-N

> <FORMULA>
C16H16N4O8S

> <MOLECULAR_WEIGHT>
424.385

> <EXACT_MASS>
424.068884198

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.749728909236225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-0.9029734729999994

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.97507618266688

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149449980213596

> <JCHEM_PKA_STRONGEST_BASIC>
-1.149047285054373

> <JCHEM_POLAR_SURFACE_AREA>
173.76

> <JCHEM_REFRACTIVITY>
97.16580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sharox

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015244
     RDKit          3D
Cefuroxime
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6270    2.1779    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    2.4419    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.5258    1.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.9533    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.3167    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    2.1772    2.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8267    1.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.2977    2.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5961    0.1257    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.6648    3.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.2837    1.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2949    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -1.0266    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.1048    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -1.6675    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.1584   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.6308   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -1.3477   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.7797   -2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -2.5190   -2.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.4969   -3.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.5592   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.0517   -0.3138 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.6538    1.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7534   -0.0088   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -0.4200   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -1.3321   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.4583   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.6537   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.1049    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.3256    4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    2.7538    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1232    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0158    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.6766    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.2862   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.1870   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -2.3725   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -3.2130   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.1830   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.8314   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    2.3910    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -0.0792   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -1.8555   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.0924   -2.3472 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  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24  8  1  0
 29 25  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  8 34  1  1
 15 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  1
 26 43  1  0
 27 44  1  0
 28 45  1  0
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      18.379  -8.716   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      18.379 -10.255   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      19.713 -11.025   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.046 -10.255   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.046  -8.716   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      19.713  -7.946   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      16.839  -8.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.839 -10.255   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      15.506  -7.946   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      14.172  -8.716   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.172 -10.255   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.506 -11.025   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.838  -7.946   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.400 -11.038   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.713 -12.565   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.361 -13.346   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      21.028 -13.324   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.483  -8.728   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      18.379  -7.174   0.000  0.00  0.00           H+0
HETATM   20  O   UNK     0      10.213  -7.834   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.964  -8.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.465 -10.241   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.023 -10.221   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      12.838  -6.382   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      23.753 -10.257   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      25.060 -11.013   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      26.376 -10.253   0.000  0.00  0.00           N+0
HETATM   28  O   UNK     0      25.059 -12.560   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      14.176  -5.610   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      14.176  -4.064   0.000  0.00  0.00           C+0
CONECT    1    2    6    7   19                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   15                                                  
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   18   24                                                  
CONECT   14    4   25                                                       
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   20   23                                                  
CONECT   19    1                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13   29                                                       
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0015244
HETATM    1  C1  UNL     1       5.627   2.178   3.266  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.041   2.442   2.014  1.00  0.00           O  
HETATM    3  N1  UNL     1       4.943   1.526   1.001  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.796   0.953   0.679  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.623   1.317   1.429  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.786   2.177   2.360  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.308   0.827   1.249  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.223   1.298   2.096  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.596   0.126   2.535  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.435  -0.665   3.496  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.524   0.284   1.509  1.00  0.00           N  
HETATM   12  C6  UNL     1      -2.555  -0.295   0.679  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.595  -1.027   1.339  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.555  -1.105   2.631  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.649  -1.667   0.750  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.489  -0.158  -0.609  1.00  0.00           C  
HETATM   17  C9  UNL     1      -3.383  -0.631  -1.623  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.524  -1.348  -1.371  1.00  0.00           O  
HETATM   19  C10 UNL     1      -5.355  -1.780  -2.406  1.00  0.00           C  
HETATM   20  N4  UNL     1      -6.535  -2.519  -2.167  1.00  0.00           N  
HETATM   21  O7  UNL     1      -5.034  -1.497  -3.574  1.00  0.00           O  
HETATM   22  C11 UNL     1      -1.270   0.559  -1.170  1.00  0.00           C  
HETATM   23  S1  UNL     1      -0.838   2.052  -0.314  1.00  0.00           S  
HETATM   24  C12 UNL     1      -1.058   1.654   1.423  1.00  0.00           C  
HETATM   25  C13 UNL     1       3.753  -0.009  -0.402  1.00  0.00           C  
HETATM   26  C14 UNL     1       4.845  -0.420  -1.184  1.00  0.00           C  
HETATM   27  C15 UNL     1       4.328  -1.332  -2.072  1.00  0.00           C  
HETATM   28  C16 UNL     1       2.996  -1.458  -1.832  1.00  0.00           C  
HETATM   29  O8  UNL     1       2.716  -0.654  -0.836  1.00  0.00           O  
HETATM   30  H1  UNL     1       5.913   1.105   3.283  1.00  0.00           H  
HETATM   31  H2  UNL     1       4.918   2.326   4.113  1.00  0.00           H  
HETATM   32  H3  UNL     1       6.559   2.754   3.424  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.117   0.123   0.507  1.00  0.00           H  
HETATM   34  H5  UNL     1       0.490   2.016   2.862  1.00  0.00           H  
HETATM   35  H6  UNL     1      -5.563  -1.677   1.182  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.743   0.286  -2.235  1.00  0.00           H  
HETATM   37  H8  UNL     1      -2.747  -1.187  -2.410  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.079  -2.373  -1.303  1.00  0.00           H  
HETATM   39  H10 UNL     1      -6.857  -3.213  -2.862  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.440  -0.183  -1.269  1.00  0.00           H  
HETATM   41  H12 UNL     1      -1.525   0.831  -2.210  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.680   2.391   1.974  1.00  0.00           H  
HETATM   43  H14 UNL     1       5.867  -0.079  -1.091  1.00  0.00           H  
HETATM   44  H15 UNL     1       4.897  -1.856  -2.831  1.00  0.00           H  
HETATM   45  H16 UNL     1       2.283  -2.092  -2.347  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   25
CONECT    5    6    6    7
CONECT    7    8   33
CONECT    8    9   24   34
CONECT    9   10   10   11
CONECT   11   12   24
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   35
CONECT   16   17   22
CONECT   17   18   36   37
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   38   39
CONECT   22   23   40   41
CONECT   23   24
CONECT   24   42
CONECT   25   26   26   29
CONECT   26   27   43
CONECT   27   28   28   44
CONECT   28   29   45
END

HMDB0015244
     RDKit          3D
Cefuroxime
 45 47  0  0  0  0  0  0  0  0999 V2000
    5.6270    2.1779    3.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0406    2.4419    2.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9426    1.5258    1.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    0.9533    0.6793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.3167    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858    2.1772    2.3604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    0.8267    1.2492 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    1.2977    2.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5961    0.1257    2.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346   -0.6648    3.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    0.2837    1.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550   -0.2949    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5953   -1.0266    1.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.1048    2.6305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6495   -1.6675    0.7500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4886   -0.1584   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -0.6308   -1.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -1.3477   -1.3708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3552   -1.7797   -2.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5349   -2.5190   -2.1671 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0340   -1.4969   -3.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.5592   -1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    2.0517   -0.3138 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.6538    1.4229 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7534   -0.0088   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -0.4200   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282   -1.3321   -2.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9958   -1.4583   -1.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -0.6537   -0.8365 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9127    1.1049    3.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    2.3256    4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    2.7538    3.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.1232    0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901    2.0158    2.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.6766    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    0.2862   -2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -1.1870   -2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0792   -2.3725   -1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8569   -3.2130   -2.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4402   -0.1830   -1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254    0.8314   -2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6804    2.3910    1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -0.0792   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -1.8555   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -2.0924   -2.3472 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  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24  8  1  0
 29 25  1  0
 24 11  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  7 33  1  0
  8 34  1  1
 15 35  1  0
 17 36  1  0
 17 37  1  0
 20 38  1  0
 20 39  1  0
 22 40  1  0
 22 41  1  0
 24 42  1  1
 26 43  1  0
 27 44  1  0
 28 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-3-[(Carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Cefuroxim	ChEBI
Cefuroximo	ChEBI
Cefuroximum	ChEBI
Cephuroxime	ChEBI
Sharox	ChEBI
Zinacef danmark	ChEBI
CXM	Kegg
(6R,7R)-3-[(Carbamoyloxy)methyl]-7-{[(2Z)-2-furan-2-yl-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Ketocef	HMDB
Zinacef	HMDB

Chemical Formula

C₁₆H₁₆N₄O₈S

Average Molecular Weight

424.385

Monoisotopic Molecular Weight

424.068884198

IUPAC Name

(6R,7R)-3-[(carbamoyloxy)methyl]-7-[(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

sharox

CAS Registry Number

55268-75-2

SMILES

[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O

InChI Identifier

InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

InChI Key

JFPVXVDWJQMJEE-IZRZKJBUSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporin 3'-carbamates

Alternative Parents

Substituents

Cephalosporin 3'-carbamate
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Meta-thiazine
Furan
Heteroaromatic compound
Carbamic acid ester
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Carbonic acid derivative
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

oxime O-ether (CHEBI:3515 )
furans (CHEBI:3515 )
3-(carbamoyloxymethyl)cephalosporin (CHEBI:3515 )

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

Cytoplasm (HMDB: HMDB0015244)
Membrane (HMDB: HMDB0015244)

Source

Exogenous

Exogenous (HMDB: HMDB0015244)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	218 - 225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.28 g/L	Not Available
LogP	-0.8	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.28 g/L	ALOGPS
logP	-0.24	ALOGPS
logP	-0.9	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	97.17 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	195.958	31661259
DarkChem	[M-H]-	185.415	31661259
DeepCCS	[M-2H]-	242.055	30932474
DeepCCS	[M+Na]+	217.407	30932474
AllCCS	[M+H]+	190.9	32859911
AllCCS	[M+H-H2O]+	188.6	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	188.8	32859911
AllCCS	[M+Na-2H]-	188.9	32859911
AllCCS	[M+HCOO]-	189.1	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.	4.09 minutes	32390414
Predicted by Siyang on May 30, 2022	11.0821 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	149.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1514.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	217.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	113.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.5 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	262.1 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	439.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	581.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	760.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	330.1 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	1238.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	252.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	373.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	261.8 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	222.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefuroxime	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	4570.7	Standard polar	33892256
Cefuroxime	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	3045.4	Standard non polar	33892256
Cefuroxime	[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CC=CO1)C(O)=O	3492.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefuroxime,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CS[C@H]12)C1=CC=CO1	3429.0	Semi standard non polar	33892256
Cefuroxime,1TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	3489.4	Semi standard non polar	33892256
Cefuroxime,1TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3351.2	Semi standard non polar	33892256
Cefuroxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	3419.2	Semi standard non polar	33892256
Cefuroxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	2974.2	Standard non polar	33892256
Cefuroxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	6381.7	Standard polar	33892256
Cefuroxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3284.6	Semi standard non polar	33892256
Cefuroxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	2886.4	Standard non polar	33892256
Cefuroxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(N)=O)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	6155.2	Standard polar	33892256
Cefuroxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3363.3	Semi standard non polar	33892256
Cefuroxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3020.6	Standard non polar	33892256
Cefuroxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	5646.4	Standard polar	33892256
Cefuroxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	3397.8	Semi standard non polar	33892256
Cefuroxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	3050.7	Standard non polar	33892256
Cefuroxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	6156.9	Standard polar	33892256
Cefuroxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3305.5	Semi standard non polar	33892256
Cefuroxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3020.1	Standard non polar	33892256
Cefuroxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	5191.8	Standard polar	33892256
Cefuroxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	3354.2	Semi standard non polar	33892256
Cefuroxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	3045.4	Standard non polar	33892256
Cefuroxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)C1=CC=CO1	5825.2	Standard polar	33892256
Cefuroxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3298.8	Semi standard non polar	33892256
Cefuroxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3098.0	Standard non polar	33892256
Cefuroxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	5102.6	Standard polar	33892256
Cefuroxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3279.6	Semi standard non polar	33892256
Cefuroxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	3112.9	Standard non polar	33892256
Cefuroxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CO1	4772.6	Standard polar	33892256
Cefuroxime,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(COC(N)=O)CS[C@H]12)C1=CC=CO1	3635.1	Semi standard non polar	33892256
Cefuroxime,1TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3698.3	Semi standard non polar	33892256
Cefuroxime,1TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3563.8	Semi standard non polar	33892256
Cefuroxime,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(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3794.2	Semi standard non polar	33892256
Cefuroxime,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(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3295.3	Standard non polar	33892256
Cefuroxime,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(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	5999.2	Standard polar	33892256
Cefuroxime,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(COC(N)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3681.0	Semi standard non polar	33892256
Cefuroxime,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(COC(N)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3247.6	Standard non polar	33892256
Cefuroxime,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(COC(N)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	5896.5	Standard polar	33892256
Cefuroxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3753.6	Semi standard non polar	33892256
Cefuroxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3351.7	Standard non polar	33892256
Cefuroxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	5334.7	Standard polar	33892256
Cefuroxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3805.6	Semi standard non polar	33892256
Cefuroxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3370.5	Standard non polar	33892256
Cefuroxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	5820.4	Standard polar	33892256
Cefuroxime,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(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3846.1	Semi standard non polar	33892256
Cefuroxime,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(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3522.1	Standard non polar	33892256
Cefuroxime,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(COC(=O)N[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	5046.5	Standard polar	33892256
Cefuroxime,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(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3914.9	Semi standard non polar	33892256
Cefuroxime,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(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	3533.4	Standard non polar	33892256
Cefuroxime,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(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CO1	5524.8	Standard polar	33892256
Cefuroxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3888.8	Semi standard non polar	33892256
Cefuroxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3594.5	Standard non polar	33892256
Cefuroxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	4950.6	Standard polar	33892256
Cefuroxime,4TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	4014.7	Semi standard non polar	33892256
Cefuroxime,4TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	3765.9	Standard non polar	33892256
Cefuroxime,4TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CO1	4754.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefuroxime GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-3926000000-2148cf05d31b3658ebcf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefuroxime GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-9320300000-45c45b3354d001c25453	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefuroxime GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Cefuroxime 10V, Positive-QTOF	splash10-0ar0-2192200000-206265fb15a436edf6ac	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 20V, Positive-QTOF	splash10-0avi-4293000000-c8a2cea122e40dacb6e8	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 40V, Positive-QTOF	splash10-0aou-9561000000-9cb40ec2c90933d73f88	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 10V, Negative-QTOF	splash10-052f-9262100000-c572c9da887b9e4fe33c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 20V, Negative-QTOF	splash10-0006-9210000000-469bbe70e6e9b2ae098d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 40V, Negative-QTOF	splash10-0006-9100000000-6a9d50ea1c4e799bc865	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 10V, Positive-QTOF	splash10-0536-0139200000-e2d9733f4bb4e1786a30	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 20V, Positive-QTOF	splash10-0udi-0349000000-df558dc9952f1ab93b69	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 40V, Positive-QTOF	splash10-0ue9-3569000000-89769e695c5eceed56eb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 10V, Negative-QTOF	splash10-00di-0017900000-f168a7338d5d6afa9559	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 20V, Negative-QTOF	splash10-006w-3349000000-7ac4d154b711d19b7a4a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefuroxime 40V, Negative-QTOF	splash10-0006-9000000000-cb5b232c6e8ca7c440e7	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
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 DB01112	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01112	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01112

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4586393

KEGG Compound ID

C06894

BioCyc ID

CPD0-2069

BiGG ID

Not Available

Wikipedia Link

Cefuroxime

METLIN ID

Not Available

PubChem Compound

5479529

PDB ID

KOV

ChEBI ID

3515

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

Perry CM, Brogden RN: Cefuroxime axetil. A review of its antibacterial activity, pharmacokinetic properties and therapeutic efficacy. Drugs. 1996 Jul;52(1):125-58. [PubMed:8799689 ]

Transporters

Enzyme Details

1. 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

2. 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 ]

Showing metabocard for Cefuroxime (HMDB0015244)

MOL for HMDB0015244 (Cefuroxime)

3D MOL for HMDB0015244 (Cefuroxime)

3D SDF for HMDB0015244 (Cefuroxime)

3D-SDF for HMDB0015244 (Cefuroxime)

PDB for HMDB0015244 (Cefuroxime)

3D PDB for HMDB0015244 (Cefuroxime)

SMILES for HMDB0015244 (Cefuroxime)

INCHI for HMDB0015244 (Cefuroxime)

Structure for HMDB0015244 (Cefuroxime)

3D Structure for HMDB0015244 (Cefuroxime)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References