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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:55 UTC

HMDB ID

HMDB0015271

Secondary Accession Numbers

HMDB15271

Metabolite Identification

Common Name

Cefadroxil

Description

Cefadroxil is only found in individuals that have used or taken this drug. It is a long-acting, broad-spectrum, water-soluble, cephalexin derivative.Like all beta-lactam antibiotics, cefadroxil binds to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, causing the inhibition of the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins; it is possible that cefadroxil interferes with an autolysin inhibitor.

Structure

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

  Mrv0541 04191212172D          

 26 28  0  0  1  0            999 V2000
   17.8239   -8.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8239   -9.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384   -8.3687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9989   -8.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9989   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844   -8.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -9.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844  -10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -8.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9784  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140  -11.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2429  -11.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158   -8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158  -10.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -7.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -7.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -10.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0015271
     RDKit          3D
Cefadroxil
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.3397    2.4514   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.5234   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.2274   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.3112   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.5716   -1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.4662   -1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.7331   -0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -1.9795   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.9976   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.7502    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4131   -1.5544    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.3091    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -3.1591    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -2.1494    0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7469   -3.0257    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.7254    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.1757    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.1673    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    1.9560    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    3.3016    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.4095   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    0.0786   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -0.5064    0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8812    1.0535    0.5755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.1823   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    3.5219   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    2.2777   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.3316   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    0.4170   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.5139    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.8647   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.4485   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -3.0300    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -3.9795    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.7620    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.6290    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    3.7464    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.9683   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.3949   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.5063    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.9004   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    2.8386    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 23  7  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
 10 30  1  1
 11 31  1  0
 14 32  1  6
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  1
 25 41  1  0
 25 42  1  0
M  END

  Mrv0541 04191212172D          

 26 28  0  0  1  0            999 V2000
   17.8239   -8.7812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8239   -9.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2529   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384   -8.3687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9989   -8.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9989   -9.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844   -8.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -8.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698   -9.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2844  -10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -8.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9784  -10.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5384  -10.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8140  -11.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2429  -11.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158   -8.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -8.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7021   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4158  -10.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1293   -9.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8553   -7.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8239   -7.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9953  -10.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015271

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
BOEGTKLJZSQCCD-UEKVPHQBSA-N

> <FORMULA>
C16H17N3O5S

> <MOLECULAR_WEIGHT>
363.388

> <EXACT_MASS>
363.088891359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86177537632552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(4-hydroxyphenyl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-2.4485235229519144

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47951977832049

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.445403259534226

> <JCHEM_PKA_STRONGEST_BASIC>
7.429743431066661

> <JCHEM_POLAR_SURFACE_AREA>
132.96

> <JCHEM_REFRACTIVITY>
90.95450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephadroxil

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015271
     RDKit          3D
Cefadroxil
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.3397    2.4514   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.5234   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.2274   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.3112   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.5716   -1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.4662   -1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.7331   -0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -1.9795   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.9976   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.7502    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4131   -1.5544    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.3091    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -3.1591    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -2.1494    0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7469   -3.0257    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.7254    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.1757    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.1673    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    1.9560    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    3.3016    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.4095   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    0.0786   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -0.5064    0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8812    1.0535    0.5755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.1823   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    3.5219   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    2.2777   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.3316   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    0.4170   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.5139    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.8647   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.4485   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -3.0300    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -3.9795    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.7620    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.6290    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    3.7464    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.9683   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.3949   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.5063    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.9004   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    2.8386    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 23  7  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
 10 30  1  1
 11 31  1  0
 14 32  1  6
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  1
 25 41  1  0
 25 42  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      33.271 -16.392   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      33.271 -17.932   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      34.605 -18.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.939 -17.932   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.939 -16.392   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      34.605 -15.622   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      31.731 -16.392   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.731 -17.932   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      30.398 -15.622   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      29.064 -16.392   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      29.064 -17.932   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.398 -18.702   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      27.730 -15.622   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.293 -18.714   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.605 -20.241   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      33.253 -21.022   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      35.920 -21.001   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.375 -16.404   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      25.043 -15.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.711 -16.404   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.711 -17.943   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.043 -18.712   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.375 -17.943   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      27.730 -14.077   0.000  0.00  0.00           N+0
HETATM   25  H   UNK     0      33.271 -14.850   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0      22.391 -18.705   0.000  0.00  0.00           O+0
CONECT    1    2    6    7   25                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    1    8    9                                                  
CONECT    8    7    2   12                                                  
CONECT    9    7   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8                                                            
CONECT   13   10   18   24                                                  
CONECT   14    4                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13                                                            
CONECT   25    1                                                            
CONECT   26   21                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015271
HETATM    1  C1  UNL     1      -4.340   2.451  -1.206  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.271   1.523  -0.689  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.502   0.227  -0.787  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.719  -0.311  -1.363  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.888  -1.572  -1.437  1.00  0.00           O  
HETATM    6  O2  UNL     1      -5.747   0.466  -1.855  1.00  0.00           O  
HETATM    7  N1  UNL     1      -2.557  -0.733  -0.317  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.932  -1.979  -0.480  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.068  -2.998  -1.240  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.951  -1.750   0.615  1.00  0.00           C  
HETATM   11  N2  UNL     1       0.413  -1.554   0.189  1.00  0.00           N  
HETATM   12  C7  UNL     1       1.452  -2.309   0.769  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.197  -3.159   1.662  1.00  0.00           O  
HETATM   14  C8  UNL     1       2.882  -2.149   0.368  1.00  0.00           C  
HETATM   15  N3  UNL     1       3.747  -3.026   1.098  1.00  0.00           N  
HETATM   16  C9  UNL     1       3.289  -0.725   0.435  1.00  0.00           C  
HETATM   17  C10 UNL     1       3.656  -0.176   1.638  1.00  0.00           C  
HETATM   18  C11 UNL     1       4.043   1.167   1.717  1.00  0.00           C  
HETATM   19  C12 UNL     1       4.059   1.956   0.580  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.439   3.302   0.620  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.694   1.409  -0.611  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.312   0.079  -0.685  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.746  -0.506   0.887  1.00  0.00           C  
HETATM   24  S1  UNL     1      -0.881   1.054   0.575  1.00  0.00           S  
HETATM   25  C16 UNL     1      -2.082   2.182  -0.141  1.00  0.00           C  
HETATM   26  H1  UNL     1      -4.014   3.522  -1.130  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.481   2.278  -2.282  1.00  0.00           H  
HETATM   28  H3  UNL     1      -5.293   2.332  -0.682  1.00  0.00           H  
HETATM   29  H4  UNL     1      -6.680   0.417  -1.454  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.072  -2.514   1.399  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.674  -0.865  -0.545  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.960  -2.449  -0.716  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.567  -3.030   2.127  1.00  0.00           H  
HETATM   34  H9  UNL     1       3.825  -3.980   0.687  1.00  0.00           H  
HETATM   35  H10 UNL     1       3.654  -0.762   2.536  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.336   1.629   2.640  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.716   3.746   1.477  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.686   1.968  -1.523  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.014  -0.395  -1.618  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.326  -0.506   1.823  1.00  0.00           H  
HETATM   41  H16 UNL     1      -1.617   2.900  -0.855  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.447   2.839   0.708  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    3   25
CONECT    3    4    7
CONECT    4    5    5    6
CONECT    6   29
CONECT    7    8   23
CONECT    8    9    9   10
CONECT   10   11   23   30
CONECT   11   12   31
CONECT   12   13   13   14
CONECT   14   15   16   32
CONECT   15   33   34
CONECT   16   17   17   22
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   20   21
CONECT   20   37
CONECT   21   22   22   38
CONECT   22   39
CONECT   23   24   40
CONECT   24   25
CONECT   25   41   42
END

HMDB0015271
     RDKit          3D
Cefadroxil
 42 44  0  0  0  0  0  0  0  0999 V2000
   -4.3397    2.4514   -1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.5234   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.2274   -0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7191   -0.3112   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884   -1.5716   -1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7467    0.4662   -1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565   -0.7331   -0.3169 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324   -1.9795   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -2.9976   -1.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511   -1.7502    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4131   -1.5544    0.1892 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.3091    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -3.1591    1.6623 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819   -2.1494    0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7469   -3.0257    1.0980 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.7254    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563   -0.1757    1.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432    1.1673    1.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    1.9560    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393    3.3016    0.6203 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.4095   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    0.0786   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461   -0.5064    0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8812    1.0535    0.5755 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817    2.1823   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137    3.5219   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4808    2.2777   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.3316   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6802    0.4170   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723   -2.5139    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.8647   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.4485   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5672   -3.0300    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253   -3.9795    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -0.7620    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.6290    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157    3.7464    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6865    1.9683   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0139   -0.3949   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263   -0.5063    1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.9004   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4465    2.8386    0.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25  2  1  0
 23  7  1  0
 22 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  6 29  1  0
 10 30  1  1
 11 31  1  0
 14 32  1  6
 15 33  1  0
 15 34  1  0
 17 35  1  0
 18 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  1
 25 41  1  0
 25 42  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
CDX	ChEBI
Cefadroxil anhydrous	ChEBI
Cefadroxilo	ChEBI
Cefadroxilum	ChEBI
Cephadroxil	ChEBI
D-Cefadroxil	ChEBI
Sumacef	Kegg
(6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Cefadroxil monohydrate	HMDB
Cefradroxil	HMDB
4-Hydroxycephalexin	HMDB
Anhydrous, cefadroxil	HMDB
BL S 578	HMDB
BL S578	HMDB
BL-S578	HMDB
Bidocef	HMDB
4 Hydroxycephalexin	HMDB
BL-S 578	HMDB
BLS 578	HMDB
Cephadroxyl	HMDB
Duricef	HMDB
Monohydrate, cefadroxil	HMDB
Ultracef	HMDB

Chemical Formula

C₁₆H₁₇N₃O₅S

Average Molecular Weight

363.388

Monoisotopic Molecular Weight

363.088891359

IUPAC Name

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

Traditional Name

cephadroxil

CAS Registry Number

66592-87-8

SMILES

[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1

InChI Key

BOEGTKLJZSQCCD-UEKVPHQBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tertiary amino compound (CHEBI:4710 )
dibenzooxepine (CHEBI:4710 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015271)

Source

Exogenous

Exogenous (HMDB: HMDB0015271)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	197 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.4 g/L	Not Available
LogP	-0.4	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	183.141	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000960

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.4 g/L	ALOGPS
logP	0.51	ALOGPS
logP	-2.4	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	7.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	132.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.95 m³·mol⁻¹	ChemAxon
Polarizability	35.86 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]+	183.774	31661259
DarkChem	[M-H]-	180.559	31661259
DeepCCS	[M-2H]-	215.01	30932474
DeepCCS	[M+Na]+	189.997	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.8	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	180.1	32859911
AllCCS	[M+Na-2H]-	180.0	32859911
AllCCS	[M+HCOO]-	180.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefadroxil	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	4741.2	Standard polar	33892256
Cefadroxil	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	2848.4	Standard non polar	33892256
Cefadroxil	[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=C(O)C=C1)C(O)=O	3518.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefadroxil,1TMS,isomer #1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3268.6	Semi standard non polar	33892256
Cefadroxil,1TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@H]2SC1	3155.5	Semi standard non polar	33892256
Cefadroxil,1TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3233.8	Semi standard non polar	33892256
Cefadroxil,1TMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3087.5	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3191.7	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #2	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3219.3	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3107.5	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3134.5	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3038.9	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #6	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3082.1	Semi standard non polar	33892256
Cefadroxil,2TMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3189.6	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	3195.9	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	2974.3	Standard non polar	33892256
Cefadroxil,3TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2SC1	4548.8	Standard polar	33892256
Cefadroxil,3TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3122.2	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	2949.9	Standard non polar	33892256
Cefadroxil,3TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	4641.8	Standard polar	33892256
Cefadroxil,3TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3138.5	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3048.1	Standard non polar	33892256
Cefadroxil,3TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	4218.4	Standard polar	33892256
Cefadroxil,3TMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3200.1	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3087.4	Standard non polar	33892256
Cefadroxil,3TMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4418.3	Standard polar	33892256
Cefadroxil,3TMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3083.1	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	3046.0	Standard non polar	33892256
Cefadroxil,3TMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C)[C@H]2SC1	4372.3	Standard polar	33892256
Cefadroxil,3TMS,isomer #6	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3140.1	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #6	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3074.0	Standard non polar	33892256
Cefadroxil,3TMS,isomer #6	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4727.6	Standard polar	33892256
Cefadroxil,3TMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3135.1	Semi standard non polar	33892256
Cefadroxil,3TMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3156.9	Standard non polar	33892256
Cefadroxil,3TMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4388.8	Standard polar	33892256
Cefadroxil,4TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3163.2	Semi standard non polar	33892256
Cefadroxil,4TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	3076.2	Standard non polar	33892256
Cefadroxil,4TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C)C3=CC=C(O[Si](C)(C)C)C=C3)[Si](C)(C)C)[C@H]2SC1	4006.5	Standard polar	33892256
Cefadroxil,4TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3236.2	Semi standard non polar	33892256
Cefadroxil,4TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3104.7	Standard non polar	33892256
Cefadroxil,4TMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4266.1	Standard polar	33892256
Cefadroxil,4TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3208.6	Semi standard non polar	33892256
Cefadroxil,4TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3176.5	Standard non polar	33892256
Cefadroxil,4TMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3993.2	Standard polar	33892256
Cefadroxil,4TMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3161.1	Semi standard non polar	33892256
Cefadroxil,4TMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3186.2	Standard non polar	33892256
Cefadroxil,4TMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	4110.7	Standard polar	33892256
Cefadroxil,5TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3260.5	Semi standard non polar	33892256
Cefadroxil,5TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3199.7	Standard non polar	33892256
Cefadroxil,5TMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C)C=C3)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)[C@H]2SC1	3795.6	Standard polar	33892256
Cefadroxil,1TBDMS,isomer #1	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3488.2	Semi standard non polar	33892256
Cefadroxil,1TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)[C@H]2SC1	3414.4	Semi standard non polar	33892256
Cefadroxil,1TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3436.0	Semi standard non polar	33892256
Cefadroxil,1TBDMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3337.9	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3624.5	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #2	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3625.6	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3554.6	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[C@H]2SC1	3571.0	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3498.7	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #6	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3491.1	Semi standard non polar	33892256
Cefadroxil,2TBDMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3652.3	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3777.8	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	3545.7	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[C@H]2SC1	4590.8	Standard polar	33892256
Cefadroxil,3TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3739.1	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3489.4	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4669.2	Standard polar	33892256
Cefadroxil,3TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3716.2	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3622.0	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4346.1	Standard polar	33892256
Cefadroxil,3TBDMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3878.0	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3643.6	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #4	CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4460.8	Standard polar	33892256
Cefadroxil,3TBDMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3670.5	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3611.6	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #5	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4401.9	Standard polar	33892256
Cefadroxil,3TBDMS,isomer #6	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3802.3	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #6	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3628.5	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #6	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4645.4	Standard polar	33892256
Cefadroxil,3TBDMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3767.9	Semi standard non polar	33892256
Cefadroxil,3TBDMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3732.9	Standard non polar	33892256
Cefadroxil,3TBDMS,isomer #7	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4390.9	Standard polar	33892256
Cefadroxil,4TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3881.0	Semi standard non polar	33892256
Cefadroxil,4TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3791.4	Standard non polar	33892256
Cefadroxil,4TBDMS,isomer #1	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@H](N[Si](C)(C)C(C)(C)C)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4230.6	Standard polar	33892256
Cefadroxil,4TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4032.2	Semi standard non polar	33892256
Cefadroxil,4TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3818.2	Standard non polar	33892256
Cefadroxil,4TBDMS,isomer #2	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](NC(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4383.5	Standard polar	33892256
Cefadroxil,4TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4006.2	Semi standard non polar	33892256
Cefadroxil,4TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3900.2	Standard non polar	33892256
Cefadroxil,4TBDMS,isomer #3	CC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4174.7	Standard polar	33892256
Cefadroxil,4TBDMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3959.9	Semi standard non polar	33892256
Cefadroxil,4TBDMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	3911.4	Standard non polar	33892256
Cefadroxil,4TBDMS,isomer #4	CC1=C(C(=O)O[Si](C)(C)C(C)(C)C)N2C(=O)[C@@H](N(C(=O)[C@@H](C3=CC=C(O)C=C3)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4241.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefadroxil GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-1900000000-97d0bd980cf80d56d1d2	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefadroxil GC-MS (2 TMS) - 70eV, Positive	splash10-00di-0900000000-e43e7eb2ba5596d04ec6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefadroxil GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefadroxil 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 - Cefadroxil 10V, Positive-QTOF	splash10-0a4i-1933000000-b1999d677c51baddfa90	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 20V, Positive-QTOF	splash10-0ab9-2920000000-d9fa5e68a9d8b3bbdb64	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 40V, Positive-QTOF	splash10-0ab9-9600000000-6276612d64e8c9ff00c7	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 10V, Negative-QTOF	splash10-0a4i-0294000000-15be7a5887c970b07ff9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 20V, Negative-QTOF	splash10-0ab9-3893000000-8b06619ab1def238f166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 40V, Negative-QTOF	splash10-0006-9710000000-b4c3a1680bc6e2cf0111	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 10V, Positive-QTOF	splash10-0002-0209000000-b75b7367908a0d7b6ea4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 20V, Positive-QTOF	splash10-0f6w-0913000000-3e844219a6f26aed36cd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 40V, Positive-QTOF	splash10-00ej-2900000000-1748910365af881e2274	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 10V, Negative-QTOF	splash10-08pi-0039000000-6e6d4b433dfcbfc5c1a5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 20V, Negative-QTOF	splash10-08gi-1917000000-88044cc0168626b32d3b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefadroxil 40V, Negative-QTOF	splash10-0596-5900000000-b29d2d55b72fa58a3bc0	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)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	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 DB01140	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01140	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01140

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

43630

KEGG Compound ID

C06878

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefadroxil

METLIN ID

Not Available

PubChem Compound

47965

PDB ID

Not Available

ChEBI ID

3479

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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, Brandsch M, Prasad PD, Ganapathy V, Leibach FH: Differential recognition of beta -lactam antibiotics by intestinal and renal peptide transporters, PEPT 1 and PEPT 2. J Biol Chem. 1995 Oct 27;270(43):25672-7. [PubMed:7592745 ]
Wenzel U, Gebert I, Weintraut H, Weber WM, Clauss W, Daniel H: Transport characteristics of differently charged cephalosporin antibiotics in oocytes expressing the cloned intestinal peptide transporter PepT1 and in human intestinal Caco-2 cells. J Pharmacol Exp Ther. 1996 May;277(2):831-9. [PubMed:8627565 ]
Balimane PV, Tamai I, Guo A, Nakanishi T, Kitada H, Leibach FH, Tsuji A, Sinko PJ: Direct evidence for peptide transporter (PepT1)-mediated uptake of a nonpeptide prodrug, valacyclovir. Biochem Biophys Res Commun. 1998 Sep 18;250(2):246-51. [PubMed:9753615 ]
Guo A, Hu P, Balimane PV, Leibach FH, Sinko PJ: Interactions of a nonpeptidic drug, valacyclovir, with the human intestinal peptide transporter (hPEPT1) expressed in a mammalian cell line. J Pharmacol Exp Ther. 1999 Apr;289(1):448-54. [PubMed:10087037 ]
Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]
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 ]
Tamai I, Nakanishi T, Hayashi K, Terao T, Sai Y, Shiraga T, Miyamoto K, Takeda E, Higashida H, Tsuji A: The predominant contribution of oligopeptide transporter PepT1 to intestinal absorption of beta-lactam antibiotics in the rat small intestine. J Pharm Pharmacol. 1997 Aug;49(8):796-801. [PubMed:9379359 ]

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, Brandsch M, Prasad PD, Ganapathy V, Leibach FH: Differential recognition of beta -lactam antibiotics by intestinal and renal peptide transporters, PEPT 1 and PEPT 2. J Biol Chem. 1995 Oct 27;270(43):25672-7. [PubMed:7592745 ]
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 ]
Luckner P, Brandsch M: Interaction of 31 beta-lactam antibiotics with the H+/peptide symporter PEPT2: analysis of affinity constants and comparison with PEPT1. Eur J Pharm Biopharm. 2005 Jan;59(1):17-24. [PubMed:15567297 ]

Enzyme Details

4. Solute carrier family 22 member 6

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

References

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

Showing metabocard for Cefadroxil (HMDB0015271)

MOL for HMDB0015271 (Cefadroxil)

3D MOL for HMDB0015271 (Cefadroxil)

3D SDF for HMDB0015271 (Cefadroxil)

3D-SDF for HMDB0015271 (Cefadroxil)

PDB for HMDB0015271 (Cefadroxil)

3D PDB for HMDB0015271 (Cefadroxil)

SMILES for HMDB0015271 (Cefadroxil)

INCHI for HMDB0015271 (Cefadroxil)

Structure for HMDB0015271 (Cefadroxil)

3D Structure for HMDB0015271 (Cefadroxil)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References

References

References