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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

HMDB0015199

Secondary Accession Numbers

HMDB15199

Metabolite Identification

Common Name

Cefditoren

Description

Cefditoren is only found in individuals that have used or taken this drug. It is a third-generation cephalosporin antibiotic for oral use. It is commonly marketed under the trade name Spectracef by Cornerstone BioPharma.The bactericidal activity of cefditoren results from the inhibition of cell wall synthesis via affinity for penicillin-binding proteins (PBPs). Cefditoren is stable in the presence of a variety of b-lactamases, including penicillinases and some cephalosporinases.

Structure

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


  Mrv0541 04191212162D          

 34 37  0  0  1  0            999 V2000
   10.5351   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -7.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -8.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -8.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -8.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -6.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -8.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -8.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061  -10.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351  -10.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315   -7.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -6.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966   -7.1609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -7.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -7.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -6.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
  1  2  1  0  0  0  0
  7 31  1  1  0  0  0
 31 10  1  0  0  0  0
 18 32  1  0  0  0  0
  6 33  1  6  0  0  0
 15 34  1  0  0  0  0
M  END

HMDB0015199
     RDKit          3D
Cefditoren
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.3851   -2.4456    1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.3172    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.9924    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -0.5205    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.3655    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -0.7652    2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    0.1484    1.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.2124    2.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3777    1.4804    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.6047    3.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.8572    2.5837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.0629    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.8024    3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    2.1181    4.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    2.2250    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.7169    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9279    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.7852   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.4189   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.6457   -2.6236 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.2644   -4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.7039   -3.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.4052   -2.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.9167   -2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.0535    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -1.2959    1.1426 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -0.4890    2.6529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -0.2018   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.0335   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.4205   -3.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.2576   -3.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.4436   -4.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -0.0733   -2.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -3.2616    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743   -2.2281    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   -2.7707    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.5519    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.1705    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    3.1168    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2128    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.9959   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.4742   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.8848   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.1092   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -0.1547   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    0.5604   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6825   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -1.0498    3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.0221   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.1869   -4.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    1.2058   -4.9857 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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
  4 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 27  8  1  0
 33 28  1  0
 27 11  1  0
 23 19  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  7 37  1  0
  8 38  1  1
 15 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  1
 29 49  1  0
 32 50  1  0
 32 51  1  0
M  END


  Mrv0541 04191212162D          

 34 37  0  0  1  0            999 V2000
   10.5351   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -7.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -8.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -8.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -8.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -6.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -8.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -8.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061  -10.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351  -10.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315   -7.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -6.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966   -7.1609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -7.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -7.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -6.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
  1  2  1  0  0  0  0
  7 31  1  1  0  0  0
 31 10  1  0  0  0  0
 18 32  1  0  0  0  0
  6 33  1  6  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015199

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

> <INCHI_KEY>
KMIPKYQIOVAHOP-YLGJWRNMSA-N

> <FORMULA>
C19H18N6O5S3

> <MOLECULAR_WEIGHT>
506.578

> <EXACT_MASS>
506.050079786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
49.189756434081815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <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-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-0.1513773287138842

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.900477463334207

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3953579958014948

> <JCHEM_PKA_STRONGEST_BASIC>
4.217499743742123

> <JCHEM_POLAR_SURFACE_AREA>
160.1

> <JCHEM_REFRACTIVITY>
124.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefditoren

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015199
     RDKit          3D
Cefditoren
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.3851   -2.4456    1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.3172    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.9924    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -0.5205    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.3655    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -0.7652    2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    0.1484    1.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.2124    2.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3777    1.4804    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.6047    3.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.8572    2.5837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.0629    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.8024    3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    2.1181    4.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    2.2250    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.7169    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9279    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.7852   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.4189   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.6457   -2.6236 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.2644   -4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.7039   -3.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.4052   -2.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.9167   -2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.0535    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -1.2959    1.1426 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -0.4890    2.6529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -0.2018   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.0335   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.4205   -3.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.2576   -3.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.4436   -4.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -0.0733   -2.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -3.2616    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743   -2.2281    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   -2.7707    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.5519    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.1705    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    3.1168    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2128    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.9959   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.4742   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.8848   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.1092   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -0.1547   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    0.5604   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6825   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -1.0498    3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.0221   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.1869   -4.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    1.2058   -4.9857 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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
  4 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 27  8  1  0
 33 28  1  0
 27 11  1  0
 23 19  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  7 37  1  0
  8 38  1  1
 15 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  1
 29 49  1  0
 32 50  1  0
 32 51  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      19.666 -15.812   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.666 -14.272   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0      18.332 -13.502   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0      18.332 -16.582   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      16.998 -15.812   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      16.998 -14.272   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.458 -14.272   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.458 -15.812   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.124 -16.582   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.791 -14.272   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.457 -13.502   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.791 -15.812   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.457 -11.962   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      10.123 -14.272   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.791 -11.192   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.962 -15.804   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       8.456 -16.124   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       7.686 -14.790   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.716 -13.646   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      18.332 -18.122   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.998 -18.892   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      19.666 -18.892   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.999 -16.582   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.333 -15.812   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.333 -14.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.579 -13.367   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      23.103 -11.902   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      21.563 -11.902   0.000  0.00  0.00           C+0
HETATM   29  S   UNK     0      21.087 -13.367   0.000  0.00  0.00           S+0
HETATM   30  C   UNK     0      25.043 -13.843   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      14.124 -13.502   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0       6.154 -14.629   0.000  0.00  0.00           N+0
HETATM   33  H   UNK     0      16.990 -12.724   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0      12.791  -9.653   0.000  0.00  0.00           C+0
CONECT    1    4   23    2                                                  
CONECT    2    3    1                                                       
CONECT    3    2    6                                                       
CONECT    4    1    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    3    5    7   33                                             
CONECT    7    6    8   31                                                  
CONECT    8    7    5    9                                                  
CONECT    9    8                                                            
CONECT   10   11   12   31                                                  
CONECT   11   10   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11   15                                                       
CONECT   14   11   16   19                                                  
CONECT   15   13   34                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   14                                                       
CONECT   20    4   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   25                                                       
CONECT   30   26                                                            
CONECT   31    7   10                                                       
CONECT   32   18                                                            
CONECT   33    6                                                            
CONECT   34   15                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   74    0
END

COMPND    HMDB0015199
HETATM    1  C1  UNL     1      -6.385  -2.446   1.988  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.573  -1.317   1.751  1.00  0.00           O  
HETATM    3  N1  UNL     1      -5.137  -0.992   0.506  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.916  -0.521   0.258  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.072  -0.366   1.360  1.00  0.00           C  
HETATM    6  O2  UNL     1      -3.559  -0.765   2.522  1.00  0.00           O  
HETATM    7  N2  UNL     1      -1.790   0.148   1.456  1.00  0.00           N  
HETATM    8  C4  UNL     1      -1.062   0.212   2.736  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.378   1.480   3.018  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.692   2.605   3.446  1.00  0.00           O  
HETATM   11  N3  UNL     1       0.823   0.857   2.584  1.00  0.00           N  
HETATM   12  C6  UNL     1       2.195   1.063   2.167  1.00  0.00           C  
HETATM   13  C7  UNL     1       3.076   1.802   3.075  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.623   2.118   4.262  1.00  0.00           O  
HETATM   15  O5  UNL     1       4.338   2.225   2.851  1.00  0.00           O  
HETATM   16  C8  UNL     1       2.637   0.717   0.954  1.00  0.00           C  
HETATM   17  C9  UNL     1       3.997   0.928   0.591  1.00  0.00           C  
HETATM   18  C10 UNL     1       4.526   0.785  -0.556  1.00  0.00           C  
HETATM   19  C11 UNL     1       3.951   0.419  -1.797  1.00  0.00           C  
HETATM   20  S1  UNL     1       2.447   0.646  -2.624  1.00  0.00           S  
HETATM   21  C12 UNL     1       2.728  -0.264  -4.019  1.00  0.00           C  
HETATM   22  N4  UNL     1       3.947  -0.704  -3.807  1.00  0.00           N  
HETATM   23  C13 UNL     1       4.592  -0.405  -2.745  1.00  0.00           C  
HETATM   24  C14 UNL     1       6.002  -0.917  -2.493  1.00  0.00           C  
HETATM   25  C15 UNL     1       1.659  -0.053   0.130  1.00  0.00           C  
HETATM   26  S2  UNL     1       0.718  -1.296   1.143  1.00  0.00           S  
HETATM   27  C16 UNL     1       0.272  -0.489   2.653  1.00  0.00           C  
HETATM   28  C17 UNL     1      -3.627  -0.202  -1.161  1.00  0.00           C  
HETATM   29  C18 UNL     1      -2.383   0.034  -1.680  1.00  0.00           C  
HETATM   30  S3  UNL     1      -2.755   0.421  -3.330  1.00  0.00           S  
HETATM   31  C19 UNL     1      -4.441   0.258  -3.253  1.00  0.00           C  
HETATM   32  N5  UNL     1      -5.408   0.444  -4.312  1.00  0.00           N  
HETATM   33  N6  UNL     1      -4.629  -0.073  -2.008  1.00  0.00           N  
HETATM   34  H1  UNL     1      -5.709  -3.262   2.360  1.00  0.00           H  
HETATM   35  H2  UNL     1      -7.174  -2.228   2.738  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.910  -2.771   1.062  1.00  0.00           H  
HETATM   37  H4  UNL     1      -1.249   0.552   0.682  1.00  0.00           H  
HETATM   38  H5  UNL     1      -1.685  -0.170   3.562  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.713   3.117   3.115  1.00  0.00           H  
HETATM   40  H7  UNL     1       4.763   1.213   1.376  1.00  0.00           H  
HETATM   41  H8  UNL     1       5.662   0.996  -0.649  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.101  -0.474  -4.907  1.00  0.00           H  
HETATM   43  H10 UNL     1       6.169  -1.885  -2.992  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.123  -1.109  -1.400  1.00  0.00           H  
HETATM   45  H12 UNL     1       6.741  -0.155  -2.779  1.00  0.00           H  
HETATM   46  H13 UNL     1       0.896   0.560  -0.311  1.00  0.00           H  
HETATM   47  H14 UNL     1       2.203  -0.682  -0.614  1.00  0.00           H  
HETATM   48  H15 UNL     1       0.484  -1.050   3.597  1.00  0.00           H  
HETATM   49  H16 UNL     1      -1.381  -0.022  -1.244  1.00  0.00           H  
HETATM   50  H17 UNL     1      -6.198  -0.187  -4.362  1.00  0.00           H  
HETATM   51  H18 UNL     1      -5.271   1.206  -4.986  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   28
CONECT    5    6    6    7
CONECT    7    8   37
CONECT    8    9   27   38
CONECT    9   10   10   11
CONECT   11   12   27
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   39
CONECT   16   17   25
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   23   23
CONECT   20   21
CONECT   21   22   22   42
CONECT   22   23
CONECT   23   24
CONECT   24   43   44   45
CONECT   25   26   46   47
CONECT   26   27
CONECT   27   48
CONECT   28   29   29   33
CONECT   29   30   49
CONECT   30   31
CONECT   31   32   33   33
CONECT   32   50   51
END

HMDB0015199
     RDKit          3D
Cefditoren
 51 54  0  0  0  0  0  0  0  0999 V2000
   -6.3851   -2.4456    1.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733   -1.3172    1.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1366   -0.9924    0.5060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -0.5205    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -0.3655    1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -0.7652    2.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    0.1484    1.4564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623    0.2124    2.7356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3777    1.4804    3.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924    2.6047    3.4461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.8572    2.5837 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.0629    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757    1.8024    3.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    2.1181    4.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    2.2250    2.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    0.7169    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9279    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.7852   -0.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    0.4189   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.6457   -2.6236 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276   -0.2644   -4.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469   -0.7039   -3.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5922   -0.4052   -2.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -0.9167   -2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.0535    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177   -1.2959    1.1426 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2718   -0.4890    2.6529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6267   -0.2018   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.0335   -1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    0.4205   -3.3295 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409    0.2576   -3.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077    0.4436   -4.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6294   -0.0733   -2.0081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7093   -3.2616    2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1743   -2.2281    2.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9098   -2.7707    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2485    0.5519    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847   -0.1705    3.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135    3.1168    3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635    1.2128    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.9959   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.4742   -4.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687   -1.8848   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1226   -1.1092   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408   -0.1547   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959    0.5604   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.6825   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -1.0498    3.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -0.0221   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1985   -0.1869   -4.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706    1.2058   -4.9857 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  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 16 25  1  0
 25 26  1  0
 26 27  1  0
  4 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 27  8  1  0
 33 28  1  0
 27 11  1  0
 23 19  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  7 37  1  0
  8 38  1  1
 15 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 24 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  1
 29 49  1  0
 32 50  1  0
 32 51  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-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
CDTR-PI	HMDB
Cefditoren pivaloyloxymethyl ester	HMDB
Cefditoren pivoxil	HMDB
Cefditoren, sodium salt, (6R-(3(Z),6alpha,7beta(Z)))-isomer	HMDB

Chemical Formula

C₁₉H₁₈N₆O₅S₃

Average Molecular Weight

506.578

Monoisotopic Molecular Weight

506.050079786

IUPAC Name

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

Traditional Name

cefditoren

CAS Registry Number

117467-28-4

SMILES

[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

InChI Identifier

InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

InChI Key

KMIPKYQIOVAHOP-YLGJWRNMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
4,5-disubstituted 1,3-thiazole
Meta-thiazine
1,3-thiazol-2-amine
Azole
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Amino acid or derivatives
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Amine
Organic oxide
Primary amine
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:59343 )
carboxylic acid (CHEBI:59343 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Cytoplasm (HMDB: HMDB0015199)
Membrane (HMDB: HMDB0015199)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	127 - 129 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.044 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.044 g/L	ALOGPS
logP	1.7	ALOGPS
logP	-0.15	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.4	ChemAxon
pKa (Strongest Basic)	4.22	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	160.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	124.18 m³·mol⁻¹	ChemAxon
Polarizability	49.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	237.705	30932474
DeepCCS	[M+Na]+	213.129	30932474
AllCCS	[M+H]+	210.5	32859911
AllCCS	[M+H-H2O]+	208.7	32859911
AllCCS	[M+NH4]+	212.1	32859911
AllCCS	[M+Na]+	212.5	32859911
AllCCS	[M-H]-	202.9	32859911
AllCCS	[M+Na-2H]-	203.6	32859911
AllCCS	[M+HCOO]-	204.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefditoren	[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	5735.3	Standard polar	33892256
Cefditoren	[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3947.0	Standard non polar	33892256
Cefditoren	[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	4765.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefditoren,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N)=N1	4461.8	Semi standard non polar	33892256
Cefditoren,1TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4582.6	Semi standard non polar	33892256
Cefditoren,1TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4371.7	Semi standard non polar	33892256
Cefditoren,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4473.5	Semi standard non polar	33892256
Cefditoren,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3644.5	Standard non polar	33892256
Cefditoren,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	7347.0	Standard polar	33892256
Cefditoren,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	4290.6	Semi standard non polar	33892256
Cefditoren,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3689.8	Standard non polar	33892256
Cefditoren,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	7001.6	Standard polar	33892256
Cefditoren,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4354.8	Semi standard non polar	33892256
Cefditoren,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3705.4	Standard non polar	33892256
Cefditoren,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	6983.2	Standard polar	33892256
Cefditoren,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4415.9	Semi standard non polar	33892256
Cefditoren,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3791.0	Standard non polar	33892256
Cefditoren,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	7213.9	Standard polar	33892256
Cefditoren,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	4299.6	Semi standard non polar	33892256
Cefditoren,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3696.5	Standard non polar	33892256
Cefditoren,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	6606.5	Standard polar	33892256
Cefditoren,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4372.1	Semi standard non polar	33892256
Cefditoren,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3744.0	Standard non polar	33892256
Cefditoren,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6898.3	Standard polar	33892256
Cefditoren,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4252.6	Semi standard non polar	33892256
Cefditoren,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3803.4	Standard non polar	33892256
Cefditoren,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6487.7	Standard polar	33892256
Cefditoren,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4252.7	Semi standard non polar	33892256
Cefditoren,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3787.7	Standard non polar	33892256
Cefditoren,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6177.3	Standard polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N)=N1	4667.2	Semi standard non polar	33892256
Cefditoren,1TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4721.2	Semi standard non polar	33892256
Cefditoren,1TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4550.1	Semi standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4817.8	Semi standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4043.9	Standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	7110.5	Standard polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4630.9	Semi standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4052.7	Standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	6860.3	Standard polar	33892256
Cefditoren,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4674.3	Semi standard non polar	33892256
Cefditoren,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4103.4	Standard non polar	33892256
Cefditoren,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6730.7	Standard polar	33892256
Cefditoren,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4760.5	Semi standard non polar	33892256
Cefditoren,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4170.6	Standard non polar	33892256
Cefditoren,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6980.3	Standard polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4771.8	Semi standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4238.6	Standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6439.1	Standard polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4872.7	Semi standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4300.6	Standard non polar	33892256
Cefditoren,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(/C=C\C3=C(C)N=CS3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6687.7	Standard polar	33892256
Cefditoren,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)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	4749.6	Semi standard non polar	33892256
Cefditoren,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)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	4357.9	Standard non polar	33892256
Cefditoren,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\C3=C(C)N=CS3)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	6258.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefditoren GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1922400000-31a65143e1c5453ed708	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefditoren GC-MS (1 TMS) - 70eV, Positive	splash10-0h2b-3798060000-43fec12d48683e5063fc	2017-10-06	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 - Cefditoren 10V, Positive-QTOF	splash10-06dl-1091220000-78a47e0916564ff197d2	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 20V, Positive-QTOF	splash10-0601-4192100000-9f754807093748d04744	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 40V, Positive-QTOF	splash10-052b-9241000000-d668da1dbd959f91bbee	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 10V, Negative-QTOF	splash10-000i-0190110000-2bf4d4048d735c9d62dc	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 20V, Negative-QTOF	splash10-0a4r-1890400000-339d7fe7c4c3abccaeb7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 40V, Negative-QTOF	splash10-052f-9310000000-b3eaac0c9234734808df	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 10V, Positive-QTOF	splash10-0a4i-0000290000-f8bfbef7ef5bec2928f7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 20V, Positive-QTOF	splash10-0a4i-0383950000-4c18f6fc364f9d4b75b5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 40V, Positive-QTOF	splash10-005a-1841900000-13f714356c4941f13b22	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 10V, Negative-QTOF	splash10-0a4r-0060960000-29234e739d82f583cb2b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 20V, Negative-QTOF	splash10-044j-2590810000-a537321a63d30c0b82f3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefditoren 40V, Negative-QTOF	splash10-0abd-9810200000-061e4c3e7f51c5231af6	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)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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 DB01066	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01066	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01066

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8046534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefditoren

METLIN ID

Not Available

PubChem Compound

9870843

PDB ID

Not Available

ChEBI ID

59343

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

Tempera G, Furneri PM, Carlone NA, Cocuzza C, Rigoli R, Musumeci R, Pilloni AP, Prenna M, Tufano MA, Tullio V, Vitali LA, Nicoletti G: Antibiotic susceptibility of respiratory pathogens recently isolated in Italy: focus on cefditoren. J Chemother. 2010 Jun;22(3):153-9. [PubMed:20566418 ]

Showing metabocard for Cefditoren (HMDB0015199)

MOL for HMDB0015199 (Cefditoren)

3D MOL for HMDB0015199 (Cefditoren)

3D SDF for HMDB0015199 (Cefditoren)

3D-SDF for HMDB0015199 (Cefditoren)

PDB for HMDB0015199 (Cefditoren)

3D PDB for HMDB0015199 (Cefditoren)

SMILES for HMDB0015199 (Cefditoren)

INCHI for HMDB0015199 (Cefditoren)

Structure for HMDB0015199 (Cefditoren)

3D Structure for HMDB0015199 (Cefditoren)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra