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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015486

Secondary Accession Numbers

HMDB15486

Metabolite Identification

Common Name

Cefpodoxime

Description

Cefpodoxime, also known as epoxim or CPDX, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on Cefpodoxime.

Structure

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

1416
  Mrv0541 02231215282D          

 29 31  0  0  1  0            999 V2000
    4.5080   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 15 10  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
M  END

HMDB0015486
     RDKit          3D
Cefpodoxime
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.7548   -0.3027   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.1758   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -0.9220   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.4028   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.4381    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -1.0236    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.0544    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.5814    0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.1224    1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -0.1263    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -0.9192    3.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    1.0214    1.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8621    0.5158    1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.8643    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.6640    2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.4185    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.3826   -0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.8894   -0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.4540   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9032    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    1.7539    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.9104    2.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    0.8844    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780    0.5169    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.4897    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.4699    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3643    1.7075   -0.5869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.1835   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.7153   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.0265   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    0.5222   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -1.6407   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -1.4927   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -2.4542    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.6896    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.1207    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -2.0968   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.6676   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -2.0850   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    2.2582    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    0.2112    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    0.5667   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.2026    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5725   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    0.3165   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28  4  1  0
 26  9  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
 12 35  1  1
 13 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  1
 28 44  1  0
 28 45  1  0
M  END

1416
  Mrv0541 02231215282D          

 29 31  0  0  1  0            999 V2000
    4.5080   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6490    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6365   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8009   -1.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1106   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4549    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4338   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4535   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7883   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3920   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 15 10  1  1  0  0  0
 10 22  1  0  0  0  0
 11 23  2  0  0  0  0
 12 24  1  0  0  0  0
 12 27  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015486

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1

> <INCHI_KEY>
WYUSVOMTXWRGEK-HBWVYFAYSA-N

> <FORMULA>
C15H17N5O6S2

> <MOLECULAR_WEIGHT>
427.455

> <EXACT_MASS>
427.062024681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.900278121552816

> <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-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.1898911377104544

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.085544809060028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.217438038984447

> <JCHEM_PKA_STRONGEST_BASIC>
4.158148862082757

> <JCHEM_POLAR_SURFACE_AREA>
156.44000000000003

> <JCHEM_REFRACTIVITY>
100.708

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefpodoxime

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015486
     RDKit          3D
Cefpodoxime
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.7548   -0.3027   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.1758   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -0.9220   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.4028   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.4381    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -1.0236    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.0544    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.5814    0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.1224    1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -0.1263    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -0.9192    3.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    1.0214    1.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8621    0.5158    1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.8643    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.6640    2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.4185    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.3826   -0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.8894   -0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.4540   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9032    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    1.7539    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.9104    2.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    0.8844    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780    0.5169    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.4897    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.4699    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3643    1.7075   -0.5869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.1835   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.7153   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.0265   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    0.5222   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -1.6407   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -1.4927   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -2.4542    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.6896    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.1207    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -2.0968   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.6676   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -2.0850   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    2.2582    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    0.2112    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    0.5667   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.2026    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5725   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    0.3165   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28  4  1  0
 26  9  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
 12 35  1  1
 13 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  1
 28 44  1  0
 28 45  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1416                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       8.415  -0.976   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      18.940  -1.740   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      12.388   2.431   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.414   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.081   4.414   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.748   4.414   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.278   0.578   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.073  -3.882   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       9.748   1.334   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.388  -1.304   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      14.562  -3.486   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      17.006  -0.167   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      19.516   0.944   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       9.748  -0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.301  -0.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.301   1.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.415   2.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.081   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.748   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415   3.644   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.876  -0.908   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.963  -2.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.451  -1.604   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.080   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.647  -2.576   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.544  -0.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.671  -5.369   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      10.065  -1.397   0.000  0.00  0.00           H+0
CONECT    1   14   19                                                       
CONECT    2   26   27                                                       
CONECT    3   16                                                            
CONECT    4   20   25                                                       
CONECT    5   21                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8   11   28                                                       
CONECT    9   14   16   17                                                  
CONECT   10   15   22                                                       
CONECT   11    8   23                                                       
CONECT   12   24   27                                                       
CONECT   13   27                                                            
CONECT   14    1    9   15   29                                             
CONECT   15   10   14   16                                                  
CONECT   16    3    9   15                                                  
CONECT   17    9   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19    1   18                                                       
CONECT   20    4   18                                                       
CONECT   21    5    6   17                                                  
CONECT   22    7   10   23                                                  
CONECT   23   11   22   24                                                  
CONECT   24   12   23   26                                                  
CONECT   25    4                                                            
CONECT   26    2   24                                                       
CONECT   27    2   12   13                                                  
CONECT   28    8                                                            
CONECT   29   14                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0015486
HETATM    1  C1  UNL     1      -5.755  -0.303  -3.014  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.708   0.176  -2.200  1.00  0.00           O  
HETATM    3  C2  UNL     1      -4.222  -0.922  -1.463  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.137  -0.403  -0.625  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.108  -0.438   0.693  1.00  0.00           C  
HETATM    6  C5  UNL     1      -4.197  -1.024   1.454  1.00  0.00           C  
HETATM    7  O2  UNL     1      -4.131  -1.054   2.749  1.00  0.00           O  
HETATM    8  O3  UNL     1      -5.356  -1.581   0.980  1.00  0.00           O  
HETATM    9  N1  UNL     1      -1.992   0.122   1.421  1.00  0.00           N  
HETATM   10  C6  UNL     1      -1.039  -0.126   2.438  1.00  0.00           C  
HETATM   11  O4  UNL     1      -0.860  -0.919   3.381  1.00  0.00           O  
HETATM   12  C7  UNL     1      -0.253   1.021   1.915  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.862   0.516   1.122  1.00  0.00           N  
HETATM   14  C8  UNL     1       2.192   0.864   1.364  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.354   1.664   2.338  1.00  0.00           O  
HETATM   16  C9  UNL     1       3.326   0.419   0.642  1.00  0.00           C  
HETATM   17  N3  UNL     1       3.234  -0.383  -0.344  1.00  0.00           N  
HETATM   18  O6  UNL     1       2.088  -0.889  -0.810  1.00  0.00           O  
HETATM   19  C10 UNL     1       2.069  -1.454  -2.118  1.00  0.00           C  
HETATM   20  C11 UNL     1       4.696   0.903   1.048  1.00  0.00           C  
HETATM   21  C12 UNL     1       4.915   1.754   2.078  1.00  0.00           C  
HETATM   22  S1  UNL     1       6.650   1.910   2.020  1.00  0.00           S  
HETATM   23  C13 UNL     1       6.949   0.884   0.696  1.00  0.00           C  
HETATM   24  N4  UNL     1       8.178   0.517   0.058  1.00  0.00           N  
HETATM   25  N5  UNL     1       5.742   0.490   0.379  1.00  0.00           N  
HETATM   26  C14 UNL     1      -1.470   1.470   1.171  1.00  0.00           C  
HETATM   27  S2  UNL     1      -1.364   1.708  -0.587  1.00  0.00           S  
HETATM   28  C15 UNL     1      -1.938   0.184  -1.374  1.00  0.00           C  
HETATM   29  H1  UNL     1      -6.516  -0.715  -2.300  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.417  -1.027  -3.755  1.00  0.00           H  
HETATM   31  H3  UNL     1      -6.255   0.522  -3.541  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.737  -1.641  -2.219  1.00  0.00           H  
HETATM   33  H5  UNL     1      -5.016  -1.493  -1.032  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.752  -2.454   1.300  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.090   1.690   2.707  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.556  -0.121   0.373  1.00  0.00           H  
HETATM   37  H9  UNL     1       1.185  -2.097  -2.285  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.078  -0.668  -2.895  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.974  -2.085  -2.303  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.259   2.258   2.803  1.00  0.00           H  
HETATM   41  H13 UNL     1       8.976   0.211   0.629  1.00  0.00           H  
HETATM   42  H14 UNL     1       8.237   0.567  -0.965  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.048   2.203   1.753  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.127  -0.573  -1.265  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.212   0.316  -2.419  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4   32   33
CONECT    4    5    5   28
CONECT    5    6    9
CONECT    6    7    7    8
CONECT    8   34
CONECT    9   10   26
CONECT   10   11   11   12
CONECT   12   13   26   35
CONECT   13   14   36
CONECT   14   15   15   16
CONECT   16   17   17   20
CONECT   17   18
CONECT   18   19
CONECT   19   37   38   39
CONECT   20   21   21   25
CONECT   21   22   40
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   41   42
CONECT   26   27   43
CONECT   27   28
CONECT   28   44   45
END

HMDB0015486
     RDKit          3D
Cefpodoxime
 45 47  0  0  0  0  0  0  0  0999 V2000
   -5.7548   -0.3027   -3.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.1758   -2.1996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2215   -0.9220   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -0.4028   -0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1084   -0.4381    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1975   -1.0236    1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -1.0544    2.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556   -1.5814    0.9802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920    0.1224    1.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388   -0.1263    2.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -0.9192    3.3808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    1.0214    1.9155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8621    0.5158    1.1223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    0.8643    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543    1.6640    2.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.4185    0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338   -0.3826   -0.3442 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -0.8894   -0.8098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   -1.4540   -2.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.9032    1.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9153    1.7539    2.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501    1.9104    2.0202 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    0.8844    0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780    0.5169    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418    0.4897    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4698    1.4699    1.1705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3643    1.7075   -0.5869 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.1835   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5165   -0.7153   -2.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4166   -1.0265   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549    0.5222   -3.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -1.6407   -2.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0160   -1.4927   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517   -2.4542    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0899    1.6896    2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564   -0.1207    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848   -2.0968   -2.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -0.6676   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738   -2.0850   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    2.2582    2.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9762    0.2112    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369    0.5667   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    2.2026    1.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1274   -0.5725   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    0.3165   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 12 26  1  0
 26 27  1  0
 27 28  1  0
 28  4  1  0
 26  9  1  0
 25 20  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  8 34  1  0
 12 35  1  1
 13 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 21 40  1  0
 24 41  1  0
 24 42  1  0
 26 43  1  1
 28 44  1  0
 28 45  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-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Cefpodoxima	ChEBI
Cefpodoximum	ChEBI
Epoxim	Kegg
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
CPDX	HMDB
Cefpodoxime proxetil	HMDB
CPDX-PR	HMDB
RU 51807	HMDB

Chemical Formula

C₁₅H₁₇N₅O₆S₂

Average Molecular Weight

427.455

Monoisotopic Molecular Weight

427.062024681

IUPAC Name

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

Traditional Name

cefpodoxime

CAS Registry Number

82619-04-3

SMILES

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

InChI Identifier

InChI=1S/C15H17N5O6S2/c1-25-3-6-4-27-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-26-2)7-5-28-15(16)17-7/h5,9,13H,3-4H2,1-2H3,(H2,16,17)(H,18,21)(H,23,24)/b19-8-/t9-,13-/m1/s1

InChI Key

WYUSVOMTXWRGEK-HBWVYFAYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aminoquinoline
4-aminoquinoline
Aminobenzoic acid or derivatives
Trifluoromethylbenzene
Benzoate ester
Quinoline
Benzoic acid or derivatives
Benzoyl
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
N-alkylpiperazine
Aminopyridine
Benzenoid
Pyridine
Monocyclic benzene moiety
Vinylogous amide
Heteroaromatic compound
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Azacycle
Secondary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alkyl halide
Alkyl fluoride
Organic oxide
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Amine
Organohalogen compound
Organofluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015486)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.18 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	0.05	ALOGPS
logP	-1.2	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	100.71 m³·mol⁻¹	ChemAxon
Polarizability	39.9 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]+	195.873	31661259
DarkChem	[M-H]-	191.802	31661259
DeepCCS	[M-2H]-	227.441	30932474
DeepCCS	[M+Na]+	202.668	30932474
AllCCS	[M+H]+	191.0	32859911
AllCCS	[M+H-H2O]+	188.9	32859911
AllCCS	[M+NH4]+	193.0	32859911
AllCCS	[M+Na]+	193.6	32859911
AllCCS	[M-H]-	186.5	32859911
AllCCS	[M+Na-2H]-	186.7	32859911
AllCCS	[M+HCOO]-	187.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefpodoxime	[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	4610.9	Standard polar	33892256
Cefpodoxime	[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3231.3	Standard non polar	33892256
Cefpodoxime	[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3690.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefpodoxime,1TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N)=N3)[C@H]2SC1	3514.8	Semi standard non polar	33892256
Cefpodoxime,1TMS,isomer #2	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	3606.1	Semi standard non polar	33892256
Cefpodoxime,1TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	3428.6	Semi standard non polar	33892256
Cefpodoxime,2TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	3504.0	Semi standard non polar	33892256
Cefpodoxime,2TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	3052.7	Standard non polar	33892256
Cefpodoxime,2TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	6452.4	Standard polar	33892256
Cefpodoxime,2TMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	3340.0	Semi standard non polar	33892256
Cefpodoxime,2TMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	3079.3	Standard non polar	33892256
Cefpodoxime,2TMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	5912.7	Standard polar	33892256
Cefpodoxime,2TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3425.1	Semi standard non polar	33892256
Cefpodoxime,2TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3086.0	Standard non polar	33892256
Cefpodoxime,2TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5863.5	Standard polar	33892256
Cefpodoxime,2TMS,isomer #4	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3497.5	Semi standard non polar	33892256
Cefpodoxime,2TMS,isomer #4	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3174.6	Standard non polar	33892256
Cefpodoxime,2TMS,isomer #4	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	6162.3	Standard polar	33892256
Cefpodoxime,3TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3367.6	Semi standard non polar	33892256
Cefpodoxime,3TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3106.9	Standard non polar	33892256
Cefpodoxime,3TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5456.0	Standard polar	33892256
Cefpodoxime,3TMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3433.0	Semi standard non polar	33892256
Cefpodoxime,3TMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3171.0	Standard non polar	33892256
Cefpodoxime,3TMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	5893.7	Standard polar	33892256
Cefpodoxime,3TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3378.6	Semi standard non polar	33892256
Cefpodoxime,3TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3222.5	Standard non polar	33892256
Cefpodoxime,3TMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5237.9	Standard polar	33892256
Cefpodoxime,4TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3354.1	Semi standard non polar	33892256
Cefpodoxime,4TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3237.0	Standard non polar	33892256
Cefpodoxime,4TMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	4935.0	Standard polar	33892256
Cefpodoxime,1TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N)=N3)[C@H]2SC1	3686.2	Semi standard non polar	33892256
Cefpodoxime,1TBDMS,isomer #2	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3767.9	Semi standard non polar	33892256
Cefpodoxime,1TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3620.3	Semi standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3815.0	Semi standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3462.5	Standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	6119.3	Standard polar	33892256
Cefpodoxime,2TBDMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3671.2	Semi standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3477.3	Standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5756.5	Standard polar	33892256
Cefpodoxime,2TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3737.9	Semi standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3508.5	Standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5555.0	Standard polar	33892256
Cefpodoxime,2TBDMS,isomer #4	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3827.2	Semi standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #4	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3568.7	Standard non polar	33892256
Cefpodoxime,2TBDMS,isomer #4	COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	5876.7	Standard polar	33892256
Cefpodoxime,3TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3843.0	Semi standard non polar	33892256
Cefpodoxime,3TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3703.8	Standard non polar	33892256
Cefpodoxime,3TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5275.9	Standard polar	33892256
Cefpodoxime,3TBDMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3925.4	Semi standard non polar	33892256
Cefpodoxime,3TBDMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3750.9	Standard non polar	33892256
Cefpodoxime,3TBDMS,isomer #2	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	5637.6	Standard polar	33892256
Cefpodoxime,3TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3868.1	Semi standard non polar	33892256
Cefpodoxime,3TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3811.6	Standard non polar	33892256
Cefpodoxime,3TBDMS,isomer #3	COCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5071.5	Standard polar	33892256
Cefpodoxime,4TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4014.9	Semi standard non polar	33892256
Cefpodoxime,4TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3991.8	Standard non polar	33892256
Cefpodoxime,4TBDMS,isomer #1	COCC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\OC)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4893.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpodoxime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4j-4947100000-7fb35c48f19f043ffd92	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpodoxime GC-MS (1 TMS) - 70eV, Positive	splash10-05fr-6921700000-58a4337e22cba20cc0ef	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpodoxime GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpodoxime 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 - Cefpodoxime 10V, Positive-QTOF	splash10-000f-3985400000-0154e7f09d2f653a943a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 20V, Positive-QTOF	splash10-000l-6962000000-f322fc3d8142ba0bf8bd	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 40V, Positive-QTOF	splash10-052k-9410000000-6ec94e250ee3855436d0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 10V, Negative-QTOF	splash10-000i-0394200000-f82d810f5962c73616b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 20V, Negative-QTOF	splash10-0a4r-0985000000-8838e20245454c8e1d49	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 40V, Negative-QTOF	splash10-052f-9300000000-f94d3d2cfe84b8759f73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 10V, Positive-QTOF	splash10-004i-0112900000-ef8c17b834d10ab1dc10	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 20V, Positive-QTOF	splash10-004l-0974400000-7de521b6e2378ed6aa76	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 40V, Positive-QTOF	splash10-00or-0932000000-668fd39f91346dc7bda3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 10V, Negative-QTOF	splash10-004i-0020900000-83196a2f72372a36d5ec	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 20V, Negative-QTOF	splash10-000i-3942100000-3015cf0e9ee5da87c123	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpodoxime 40V, Negative-QTOF	splash10-05fr-8903000000-38737d4a75454f9a4d1b	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

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 DB01416	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01416	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01416

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4891496

KEGG Compound ID

C08114

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefpodoxime

METLIN ID

Not Available

PubChem Compound

6335986

PDB ID

Not Available

ChEBI ID

3504

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

Fukutsu N, Sakamaki Y, Kawasaki T, Saito K, Nakazawa H: Verification of cefmetazole and cefpodoxime proxetil contamination to other pharmaceuticals by liquid chromatography-tandem mass spectrometry. Chem Pharm Bull (Tokyo). 2006 Oct;54(10):1469-72. [PubMed:17015995 ]
Fukutsu N, Sakamaki Y, Kawasaki T, Saito K, Nakazawa H: LC/MS/MS method for the determination of trace amounts of cefmetazole and cefpodoxime proxetil contaminants in pharmaceutical manufacturing environments. J Pharm Biomed Anal. 2006 Jun 16;41(4):1243-50. Epub 2006 May 15. [PubMed:16704914 ]

Showing metabocard for Cefpodoxime (HMDB0015486)

MOL for HMDB0015486 (Cefpodoxime)

3D MOL for HMDB0015486 (Cefpodoxime)

3D SDF for HMDB0015486 (Cefpodoxime)

3D-SDF for HMDB0015486 (Cefpodoxime)

PDB for HMDB0015486 (Cefpodoxime)

3D PDB for HMDB0015486 (Cefpodoxime)

SMILES for HMDB0015486 (Cefpodoxime)

INCHI for HMDB0015486 (Cefpodoxime)

Structure for HMDB0015486 (Cefpodoxime)

3D Structure for HMDB0015486 (Cefpodoxime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra