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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1)transporters (3) Show 4 proteins XML

enzymes (1)transporters (3) Show 4 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:42 UTC

HMDB ID

HMDB0014675

Secondary Accession Numbers

HMDB14675

Metabolite Identification

Common Name

Cefdinir

Description

Cefdinir, also known as CFDN or cefzon, 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. Based on a literature review very few articles have been published on Cefdinir.

Structure

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

535
  Mrv0541 02231214452D          

 27 29  0  0  1  0            999 V2000
    3.7935   -0.6744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318   -1.0832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -0.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -0.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

HMDB0014675
     RDKit          3D
Cefdinir
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.7439   -2.0586   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.8141   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -0.5505   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6764   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    1.8578   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    1.7983   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    3.1508   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.9704   -0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.7626    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.7393    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9660   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8127    0.1001    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.1484    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.9535   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.5926    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.4246    2.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.7161    2.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3935    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -1.0791    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.4697    0.8502 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.6086   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    1.4811   -1.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.4483   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.2067   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2878   -1.5034   -0.3990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.8006   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -2.8722   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.2790   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688   -0.0629   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.8769    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.5902   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.4905    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -2.5430    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.8284    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.8240   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    1.7202   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.3425   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -2.3422   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.4012    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  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
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26  3  1  0
 24  8  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  7 30  1  0
 11 31  1  6
 12 32  1  0
 17 33  1  0
 19 34  1  0
 22 35  1  0
 22 36  1  0
 24 37  1  6
 26 38  1  0
 26 39  1  0
M  END

535
  Mrv0541 02231214452D          

 27 29  0  0  1  0            999 V2000
    3.7935   -0.6744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318   -1.0832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -0.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -0.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014675

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
RTXOFQZKPXMALH-GHXIOONMSA-N

> <FORMULA>
C14H13N5O5S2

> <MOLECULAR_WEIGHT>
395.414

> <EXACT_MASS>
395.035809931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
36.120500243061215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-1.6689880985905483

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.199656742659656

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.743980558998465

> <JCHEM_PKA_STRONGEST_BASIC>
7.447509232164389

> <JCHEM_POLAR_SURFACE_AREA>
158.21

> <JCHEM_REFRACTIVITY>
94.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
omnicef

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014675
     RDKit          3D
Cefdinir
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.7439   -2.0586   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.8141   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -0.5505   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6764   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    1.8578   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    1.7983   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    3.1508   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.9704   -0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.7626    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.7393    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9660   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8127    0.1001    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.1484    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.9535   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.5926    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.4246    2.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.7161    2.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3935    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -1.0791    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.4697    0.8502 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.6086   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    1.4811   -1.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.4483   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.2067   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2878   -1.5034   -0.3990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.8006   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -2.8722   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.2790   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688   -0.0629   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.8769    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.5902   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.4905    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -2.5430    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.8284    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.8240   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    1.7202   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.3425   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -2.3422   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.4012    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  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
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26  3  1  0
 24  8  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  7 30  1  0
 11 31  1  6
 12 32  1  0
 17 33  1  0
 19 34  1  0
 22 35  1  0
 22 36  1  0
 24 37  1  6
 26 38  1  0
 26 39  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 535                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       7.081  -1.259   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      17.606  -2.022   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      11.054   2.149   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.748   4.131   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.415   4.131   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.944   0.296   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      11.739  -4.164   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       8.415   1.051   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      11.054  -1.586   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      13.228  -3.769   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      15.673  -0.450   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      18.182   0.661   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.415  -0.489   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.968  -0.495   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.968   1.057   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.081   1.821   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.748  -0.489   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.748   1.051   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   3.361   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.543  -1.191   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414   1.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.629  -2.282   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.080   1.051   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.118  -1.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.313  -2.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.210  -0.534   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0       8.731  -1.680   0.000  0.00  0.00           H+0
CONECT    1   13   17                                                       
CONECT    2   25   26                                                       
CONECT    3   15                                                            
CONECT    4   19                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   10                                                            
CONECT    8   13   15   16                                                  
CONECT    9   14   20                                                       
CONECT   10    7   22                                                       
CONECT   11   24   26                                                       
CONECT   12   26                                                            
CONECT   13    1    8   14   27                                             
CONECT   14    9   13   15                                                  
CONECT   15    3    8   14                                                  
CONECT   16    8   18   19                                                  
CONECT   17    1   18                                                       
CONECT   18   16   17   21                                                  
CONECT   19    4    5   16                                                  
CONECT   20    6    9   22                                                  
CONECT   21   18   23                                                       
CONECT   22   10   20   24                                                  
CONECT   23   21                                                            
CONECT   24   11   22   25                                                  
CONECT   25    2   24                                                       
CONECT   26    2   11   12                                                  
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0014675
HETATM    1  C1  UNL     1      -5.744  -2.059  -0.588  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.334  -0.814  -0.504  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.891  -0.550  -0.397  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.411   0.676  -0.304  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.270   1.858  -0.300  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.495   1.798  -0.389  1.00  0.00           O  
HETATM    7  O2  UNL     1      -3.749   3.151  -0.192  1.00  0.00           O  
HETATM    8  N1  UNL     1      -2.003   0.970  -0.197  1.00  0.00           N  
HETATM    9  C6  UNL     1      -1.012   1.763   0.414  1.00  0.00           C  
HETATM   10  O3  UNL     1      -0.983   2.739   1.200  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.017   0.966  -0.256  1.00  0.00           C  
HETATM   12  N2  UNL     1       0.813   0.100   0.617  1.00  0.00           N  
HETATM   13  C8  UNL     1       2.203   0.148   0.483  1.00  0.00           C  
HETATM   14  O4  UNL     1       2.702   0.953  -0.402  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.212  -0.593   1.210  1.00  0.00           C  
HETATM   16  N3  UNL     1       2.875  -1.425   2.113  1.00  0.00           N  
HETATM   17  O5  UNL     1       1.614  -1.716   2.497  1.00  0.00           O  
HETATM   18  C10 UNL     1       4.675  -0.393   0.912  1.00  0.00           C  
HETATM   19  C11 UNL     1       5.660  -1.079   1.581  1.00  0.00           C  
HETATM   20  S1  UNL     1       7.075  -0.470   0.850  1.00  0.00           S  
HETATM   21  C12 UNL     1       6.348   0.609  -0.252  1.00  0.00           C  
HETATM   22  N4  UNL     1       6.979   1.481  -1.216  1.00  0.00           N  
HETATM   23  N5  UNL     1       5.065   0.448  -0.006  1.00  0.00           N  
HETATM   24  C13 UNL     1      -1.058   0.207  -0.993  1.00  0.00           C  
HETATM   25  S2  UNL     1      -1.288  -1.503  -0.399  1.00  0.00           S  
HETATM   26  C14 UNL     1      -3.045  -1.801  -0.391  1.00  0.00           C  
HETATM   27  H1  UNL     1      -5.051  -2.872  -0.578  1.00  0.00           H  
HETATM   28  H2  UNL     1      -6.793  -2.279  -0.668  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.069  -0.063  -0.520  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.176   3.877   0.342  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.610   1.590  -0.953  1.00  0.00           H  
HETATM   32  H6  UNL     1       0.295  -0.490   1.274  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.093  -2.543   2.252  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.527  -1.828   2.385  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.413   1.824  -1.994  1.00  0.00           H  
HETATM   36  H10 UNL     1       7.960   1.720  -1.085  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.080   0.343  -2.071  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.298  -2.342  -1.340  1.00  0.00           H  
HETATM   39  H13 UNL     1      -3.385  -2.401   0.485  1.00  0.00           H  
CONECT    1    2    2   27   28
CONECT    2    3   29
CONECT    3    4    4   26
CONECT    4    5    8
CONECT    5    6    6    7
CONECT    7   30
CONECT    8    9   24
CONECT    9   10   10   11
CONECT   11   12   24   31
CONECT   12   13   32
CONECT   13   14   14   15
CONECT   15   16   16   18
CONECT   16   17
CONECT   17   33
CONECT   18   19   19   23
CONECT   19   20   34
CONECT   20   21
CONECT   21   22   23   23
CONECT   22   35   36
CONECT   24   25   37
CONECT   25   26
CONECT   26   38   39
END

HMDB0014675
     RDKit          3D
Cefdinir
 39 41  0  0  0  0  0  0  0  0999 V2000
   -5.7439   -2.0586   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -0.8141   -0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8913   -0.5505   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112    0.6764   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    1.8578   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    1.7983   -0.3893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    3.1508   -0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026    0.9704   -0.1967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    1.7626    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9829    2.7393    1.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.9660   -0.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8127    0.1001    0.6165 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031    0.1484    0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7024    0.9535   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -0.5926    1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.4246    2.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.7161    2.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6745   -0.3935    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -1.0791    1.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746   -0.4697    0.8502 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    0.6086   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9788    1.4811   -1.2162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0650    0.4483   -0.0057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.2067   -0.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2878   -1.5034   -0.3990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -1.8006   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -2.8722   -0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934   -2.2790   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0688   -0.0629   -0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1763    3.8769    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6095    1.5902   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -0.4905    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -2.5430    2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5266   -1.8284    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    1.8240   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9598    1.7202   -1.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    0.3425   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975   -2.3422   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -2.4012    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  4  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
 15 16  2  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 11 24  1  0
 24 25  1  0
 25 26  1  0
 26  3  1  0
 24  8  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  7 30  1  0
 11 31  1  6
 12 32  1  0
 17 33  1  0
 19 34  1  0
 22 35  1  0
 22 36  1  0
 24 37  1  6
 26 38  1  0
 26 39  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
(6R,7R,Z)-7-(2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Cefdinirum	ChEBI
CFDN	ChEBI
Cefzon	Kegg
Omnicef	Kegg
(6R,7R)-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R,Z)-7-(2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Cefdirnir	HMDB
Abbott brand OF cefdinir	HMDB
7-(2 (2-Aminothiazol-4-yl)-2-hydroxyiminoacetamido)-3-vinyl-3-cephem-4-carboxylic acid	HMDB

Chemical Formula

C₁₄H₁₃N₅O₅S₂

Average Molecular Weight

395.414

Monoisotopic Molecular Weight

395.035809931

IUPAC Name

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

Traditional Name

omnicef

CAS Registry Number

91832-40-5

SMILES

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

InChI Identifier

InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

InChI Key

RTXOFQZKPXMALH-GHXIOONMSA-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
Meta-thiazine
1,3-thiazol-2-amine
Azole
Ketoxime
Tertiary carboxylic acid amide
Thiazole
Heteroaromatic compound
Amino acid or derivatives
Secondary carboxylic acid amide
Azetidine
Carboxamide group
Amino acid
Thioether
Azacycle
Dialkylthioether
Hemithioaminal
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Amine
Organic oxide
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3485 )
ketoxime (CHEBI:3485 )

Ontology

Not Available

Exogenous (HMDB: HMDB0014675)

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	0.088 g/L	Not Available
LogP	-0.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	190.508	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001047

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.088 g/L	ALOGPS
logP	0.02	ALOGPS
logP	-1.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.34 m³·mol⁻¹	ChemAxon
Polarizability	36.12 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	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.747	31661259
DarkChem	[M-H]-	180.356	31661259
DeepCCS	[M-2H]-	217.265	30932474
DeepCCS	[M+Na]+	192.421	30932474
AllCCS	[M+H]+	183.6	32859911
AllCCS	[M+H-H2O]+	181.2	32859911
AllCCS	[M+NH4]+	185.9	32859911
AllCCS	[M+Na]+	186.6	32859911
AllCCS	[M-H]-	179.7	32859911
AllCCS	[M+Na-2H]-	179.5	32859911
AllCCS	[M+HCOO]-	179.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefdinir	[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O	4659.6	Standard polar	33892256
Cefdinir	[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O	3159.3	Standard non polar	33892256
Cefdinir	[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O	3788.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefdinir,1TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N)=N3)[C@H]2SC1	3540.9	Semi standard non polar	33892256
Cefdinir,1TMS,isomer #2	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	3657.4	Semi standard non polar	33892256
Cefdinir,1TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	3456.0	Semi standard non polar	33892256
Cefdinir,2TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	3537.1	Semi standard non polar	33892256
Cefdinir,2TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	3097.2	Standard non polar	33892256
Cefdinir,2TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[C@H]2SC1	6314.0	Standard polar	33892256
Cefdinir,2TMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	3355.8	Semi standard non polar	33892256
Cefdinir,2TMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	3118.9	Standard non polar	33892256
Cefdinir,2TMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C)[C@H]2SC1	5872.5	Standard polar	33892256
Cefdinir,2TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3427.9	Semi standard non polar	33892256
Cefdinir,2TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3133.9	Standard non polar	33892256
Cefdinir,2TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5966.4	Standard polar	33892256
Cefdinir,2TMS,isomer #4	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3519.0	Semi standard non polar	33892256
Cefdinir,2TMS,isomer #4	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3211.2	Standard non polar	33892256
Cefdinir,2TMS,isomer #4	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	6159.1	Standard polar	33892256
Cefdinir,3TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3374.2	Semi standard non polar	33892256
Cefdinir,3TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3147.5	Standard non polar	33892256
Cefdinir,3TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5566.8	Standard polar	33892256
Cefdinir,3TMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3444.1	Semi standard non polar	33892256
Cefdinir,3TMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	3211.7	Standard non polar	33892256
Cefdinir,3TMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[C@H]2SC1	5820.5	Standard polar	33892256
Cefdinir,3TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3357.5	Semi standard non polar	33892256
Cefdinir,3TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3253.9	Standard non polar	33892256
Cefdinir,3TMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5401.2	Standard polar	33892256
Cefdinir,4TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3342.9	Semi standard non polar	33892256
Cefdinir,4TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	3261.6	Standard non polar	33892256
Cefdinir,4TMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N3)[Si](C)(C)C)[C@H]2SC1	5117.2	Standard polar	33892256
Cefdinir,1TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N)=N3)[C@H]2SC1	3730.6	Semi standard non polar	33892256
Cefdinir,1TBDMS,isomer #2	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3796.5	Semi standard non polar	33892256
Cefdinir,1TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3639.7	Semi standard non polar	33892256
Cefdinir,2TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3847.4	Semi standard non polar	33892256
Cefdinir,2TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3514.0	Standard non polar	33892256
Cefdinir,2TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	6064.6	Standard polar	33892256
Cefdinir,2TBDMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3697.7	Semi standard non polar	33892256
Cefdinir,2TBDMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3502.6	Standard non polar	33892256
Cefdinir,2TBDMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5761.0	Standard polar	33892256
Cefdinir,2TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3750.3	Semi standard non polar	33892256
Cefdinir,2TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3552.7	Standard non polar	33892256
Cefdinir,2TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5646.9	Standard polar	33892256
Cefdinir,2TBDMS,isomer #4	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3831.4	Semi standard non polar	33892256
Cefdinir,2TBDMS,isomer #4	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3601.6	Standard non polar	33892256
Cefdinir,2TBDMS,isomer #4	C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	5902.5	Standard polar	33892256
Cefdinir,3TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3847.4	Semi standard non polar	33892256
Cefdinir,3TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3717.0	Standard non polar	33892256
Cefdinir,3TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)C3=CSC(N[Si](C)(C)C(C)(C)C)=N3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	5398.1	Standard polar	33892256
Cefdinir,3TBDMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3919.2	Semi standard non polar	33892256
Cefdinir,3TBDMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	3777.3	Standard non polar	33892256
Cefdinir,3TBDMS,isomer #2	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\O)C3=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N3)[C@H]2SC1	5630.2	Standard polar	33892256
Cefdinir,3TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)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	3836.7	Semi standard non polar	33892256
Cefdinir,3TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)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	3822.5	Standard non polar	33892256
Cefdinir,3TBDMS,isomer #3	C=CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)/C(=N\O)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	5193.8	Standard polar	33892256
Cefdinir,4TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)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	3993.6	Semi standard non polar	33892256
Cefdinir,4TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)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	3981.3	Standard non polar	33892256
Cefdinir,4TBDMS,isomer #1	C=CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)/C(=N\O)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	5022.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefdinir GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-4922000000-dc82c787eb5267828736	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefdinir GC-MS (1 TMS) - 70eV, Positive	splash10-0006-8912300000-c4af10b287884f316c7a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefdinir 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cefdinir LC-ESI-qTof , Positive-QTOF	splash10-004i-2983000000-72bf1ac3398fbaa1531b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cefdinir , positive-QTOF	splash10-004i-2983000000-72bf1ac3398fbaa1531b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cefdinir 35V, Positive-QTOF	splash10-004i-0940000000-22c931e68a248ca65fb2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cefdinir 35V, Negative-QTOF	splash10-057i-0940000000-c771fc0fdf4c0f1865d1	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 10V, Positive-QTOF	splash10-00b9-3986000000-29ff02cc01fe7ad5cf7c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 20V, Positive-QTOF	splash10-05i1-5931000000-530ddcf0eb776ea863d1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 40V, Positive-QTOF	splash10-0aba-9310000000-6b26289821c95ff831b1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 10V, Negative-QTOF	splash10-004i-0395000000-7d34c89c2566c38ee6d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 20V, Negative-QTOF	splash10-006x-1942000000-fa07a7e2149c3ada059f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 40V, Negative-QTOF	splash10-0006-9300000000-b9cfff965d6914b74511	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 10V, Negative-QTOF	splash10-01r6-0039000000-a05fdfee50b5c2b9122f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 20V, Negative-QTOF	splash10-02ft-3914000000-a5b0b3a2c7f395750148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 40V, Negative-QTOF	splash10-0aba-9701000000-e910b2ccda6b75f1fdd7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 10V, Positive-QTOF	splash10-0002-0009000000-a9ee333d89718b0fbfe8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 20V, Positive-QTOF	splash10-004m-0935000000-0725af96cc248f3dbbee	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefdinir 40V, Positive-QTOF	splash10-0g7j-0912000000-4dc8a30c367d691d4abc	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
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 DB00535	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00535	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00535

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009424

KNApSAcK ID

Not Available

Chemspider ID

5291705

KEGG Compound ID

C08110

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefdinir

METLIN ID

Not Available

PubChem Compound

6915944

PDB ID

Not Available

ChEBI ID

3485

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

Yamanaka H, Shimazaki J, Imai K, Sugiyama Y, Shida K: Effect of estrogen administration on activities of testosterone 5alpha-reductase, alkaline phosphatase and arginase in the ventral and the dorsolateral prostates of rats. Endocrinol Jpn. 1975 Aug;22(4):297-302. [PubMed:1201739 ]

Enzymes

Enzyme Details

1. Myeloperoxidase

General function:: Involved in peroxidase activity
Specific function:: Part of the host defense system of polymorphonuclear leukocytes. It is responsible for microbicidal activity against a wide range of organisms. In the stimulated PMN, MPO catalyzes the production of hypohalous acids, primarily hypochlorous acid in physiologic situations, and other toxic intermediates that greatly enhance PMN microbicidal activity.
Gene Name:: MPO
Uniprot ID:: P05164
Molecular weight:: 83867.71

References

Labro MT, el Benna J, Charlier N, Abdelghaffar H, Hakim J: Cefdinir (CI-983), a new oral amino-2-thiazolyl cephalosporin, inhibits human neutrophil myeloperoxidase in the extracellular medium but not the phagolysosome. J Immunol. 1994 Mar 1;152(5):2447-55. [PubMed:8133056 ]

Transporters

Enzyme Details

1. Solute carrier family 22 member 5

General function:: Involved in ion transmembrane transporter activity
Specific function:: Sodium-ion dependent, high affinity carnitine transporter. Involved in the active cellular uptake of carnitine. Transports one sodium ion with one molecule of carnitine. Also transports organic cations such as tetraethylammonium (TEA) without the involvement of sodium. Also relative uptake activity ratio of carnitine to TEA is 11.3
Gene Name:: SLC22A5
Uniprot ID:: O76082
Molecular weight:: 62751.1

References

Ganapathy ME, Huang W, Rajan DP, Carter AL, Sugawara M, Iseki K, Leibach FH, Ganapathy V: beta-lactam antibiotics as substrates for OCTN2, an organic cation/carnitine transporter. J Biol Chem. 2000 Jan 21;275(3):1699-707. [PubMed:10636865 ]

Enzyme Details

2. Solute carrier family 15 member 1

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

References

Ganapathy ME, Prasad PD, Mackenzie B, Ganapathy V, Leibach FH: Interaction of anionic cephalosporins with the intestinal and renal peptide transporters PEPT 1 and PEPT 2. Biochim Biophys Acta. 1997 Mar 13;1324(2):296-308. [PubMed:9092716 ]
Terada T, Saito H, Mukai M, Inui K: Recognition of beta-lactam antibiotics by rat peptide transporters, PEPT1 and PEPT2, in LLC-PK1 cells. Am J Physiol. 1997 Nov;273(5 Pt 2):F706-11. [PubMed:9374833 ]
Tsuji A: Transporter-mediated Drug Interactions. Drug Metab Pharmacokinet. 2002;17(4):253-74. [PubMed:15618677 ]

Enzyme Details

3. Solute carrier family 15 member 2

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

References

Ganapathy ME, Prasad PD, Mackenzie B, Ganapathy V, Leibach FH: Interaction of anionic cephalosporins with the intestinal and renal peptide transporters PEPT 1 and PEPT 2. Biochim Biophys Acta. 1997 Mar 13;1324(2):296-308. [PubMed:9092716 ]
Terada T, Saito H, Mukai M, Inui K: Recognition of beta-lactam antibiotics by rat peptide transporters, PEPT1 and PEPT2, in LLC-PK1 cells. Am J Physiol. 1997 Nov;273(5 Pt 2):F706-11. [PubMed:9374833 ]

Showing metabocard for Cefdinir (HMDB0014675)

MOL for HMDB0014675 (Cefdinir)

3D MOL for HMDB0014675 (Cefdinir)

3D SDF for HMDB0014675 (Cefdinir)

3D-SDF for HMDB0014675 (Cefdinir)

PDB for HMDB0014675 (Cefdinir)

3D PDB for HMDB0014675 (Cefdinir)

SMILES for HMDB0014675 (Cefdinir)

INCHI for HMDB0014675 (Cefdinir)

Structure for HMDB0014675 (Cefdinir)

3D Structure for HMDB0014675 (Cefdinir)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References

Transporters

References

References

References