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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:41 UTC

HMDB ID

HMDB0014636

Secondary Accession Numbers

HMDB14636

Metabolite Identification

Common Name

Cefotaxime

Description

Cefotaxime, also known as CTX or cefotaxim hikma, belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position. Cefotaxime is a drug which is used to treat gonorrhoea, meningitis, and severe infections including infections of the kidney (pyelonephritis) and urinary system. also used before an operation to prevent infection after surgery. Cefotaxime is a strong basic compound (based on its pKa). A cephalosporin compound having acetoxymethyl and amino side groups.

Structure

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

 
  Mrv0541 04191212132D          

 31 33  0  0  1  0            999 V2000
   19.2756  -10.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2756  -11.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -10.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4506  -10.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -10.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -11.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -11.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4207  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2756   -9.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428  -10.4747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053   -9.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -11.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309  -11.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5487  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -12.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

HMDB0014636
     RDKit          3D
Cefotaxime
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.8658   -1.2357    2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4469    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -0.3386    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.0633    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.9667    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -1.9729    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.0155    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -2.0993    0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1624   -2.8479   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -3.7708   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -2.0623    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -1.5781   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -2.5765   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -3.8247   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -2.3386   -1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2852   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    0.2938   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    0.9555    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.5791    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    2.2758    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    1.5339   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6822    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.0156    1.6683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.7323    1.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8163    1.1798   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.7595   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    3.1083   -1.8243 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    2.8479   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    3.5955   -1.9202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    1.7743   -0.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -0.5210    2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -2.1943    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -0.7798    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.3473   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -2.7893    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.4016   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    1.1669   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -0.2944   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    1.6696    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5241    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929    3.2334    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    0.8837   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.6404    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -2.4290    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.5188   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.1044   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    4.6004   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 24  8  1  0
 30 25  1  0
 24 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  8 35  1  1
 15 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  1
 26 45  1  0
 29 46  1  0
 29 47  1  0
M  END

 
  Mrv0541 04191212132D          

 31 33  0  0  1  0            999 V2000
   19.2756  -10.5160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2756  -11.3410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -10.1035    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4506  -10.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4506  -11.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -10.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0066  -11.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7079  -11.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053  -10.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4207  -11.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5628  -10.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2756   -9.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9440  -10.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2428  -10.4747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4903  -11.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3153  -11.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3053   -9.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9769  -12.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6782  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2344  -12.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9952  -11.9598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1309  -11.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -11.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5487  -11.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8505  -12.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.8741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0121   -8.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014636

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

> <INCHI_KEY>
GPRBEKHLDVQUJE-QSWIMTSFSA-N

> <FORMULA>
C16H17N5O7S2

> <MOLECULAR_WEIGHT>
455.465

> <EXACT_MASS>
455.056939303

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.77753237798724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.4061148807115014

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.041052370207229

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1773155672737854

> <JCHEM_PKA_STRONGEST_BASIC>
4.152367574978365

> <JCHEM_POLAR_SURFACE_AREA>
173.51

> <JCHEM_REFRACTIVITY>
105.10829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefotaxime

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014636
     RDKit          3D
Cefotaxime
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.8658   -1.2357    2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4469    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -0.3386    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.0633    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.9667    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -1.9729    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.0155    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -2.0993    0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1624   -2.8479   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -3.7708   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -2.0623    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -1.5781   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -2.5765   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -3.8247   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -2.3386   -1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2852   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    0.2938   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    0.9555    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.5791    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    2.2758    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    1.5339   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6822    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.0156    1.6683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.7323    1.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8163    1.1798   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.7595   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    3.1083   -1.8243 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    2.8479   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    3.5955   -1.9202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    1.7743   -0.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -0.5210    2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -2.1943    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -0.7798    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.3473   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -2.7893    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.4016   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    1.1669   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -0.2944   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    1.6696    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5241    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929    3.2334    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    0.8837   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.6404    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -2.4290    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.5188   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.1044   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    4.6004   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 24  8  1  0
 30 25  1  0
 24 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  8 35  1  1
 15 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  1
 26 45  1  0
 29 46  1  0
 29 47  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  C   UNK     0      35.981 -19.630   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      35.981 -21.170   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      37.290 -21.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.599 -21.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.599 -19.630   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      37.290 -18.860   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      34.441 -19.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      34.441 -21.170   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      33.055 -18.860   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      31.746 -19.630   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      31.746 -21.170   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      33.055 -21.940   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      30.437 -18.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.985 -21.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.051 -19.630   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      35.981 -18.090   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      27.895 -18.706   0.000  0.00  0.00           C+0
HETATM   18  S   UNK     0      26.587 -19.553   0.000  0.00  0.00           S+0
HETATM   19  C   UNK     0      27.049 -21.093   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      28.589 -21.093   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      30.437 -17.320   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.290 -23.480   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      38.599 -24.250   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      35.904 -24.250   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      26.124 -22.325   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      41.311 -21.145   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      42.654 -21.891   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      43.958 -21.109   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      42.654 -23.431   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      31.756 -16.565   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      31.756 -15.025   0.000  0.00  0.00           C+0
CONECT    1    2    6    7   16                                             
CONECT    2    1    3    8                                                  
CONECT    3    2    4   22                                                  
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   15   21                                                  
CONECT   14    4   26                                                       
CONECT   15   13   17   20                                                  
CONECT   16    1                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   15                                                       
CONECT   21   13   30                                                       
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19                                                            
CONECT   26   14   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   21   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   66    0
END

COMPND    HMDB0014636
HETATM    1  C1  UNL     1       5.866  -1.236   2.921  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.245  -1.447   1.665  1.00  0.00           O  
HETATM    3  N1  UNL     1       5.016  -0.339   0.891  1.00  0.00           N  
HETATM    4  C2  UNL     1       3.821  -0.063   0.371  1.00  0.00           C  
HETATM    5  C3  UNL     1       2.762  -0.967   0.641  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.137  -1.973   1.436  1.00  0.00           O  
HETATM    7  N2  UNL     1       1.422  -1.015   0.244  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.583  -2.099   0.715  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.162  -2.848  -0.315  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.149  -3.771  -1.113  1.00  0.00           O  
HETATM   11  N3  UNL     1      -1.290  -2.062   0.033  1.00  0.00           N  
HETATM   12  C6  UNL     1      -2.570  -1.578  -0.396  1.00  0.00           C  
HETATM   13  C7  UNL     1      -3.509  -2.577  -0.923  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.186  -3.825  -0.983  1.00  0.00           O  
HETATM   15  O5  UNL     1      -4.772  -2.339  -1.393  1.00  0.00           O  
HETATM   16  C8  UNL     1      -2.856  -0.285  -0.327  1.00  0.00           C  
HETATM   17  C9  UNL     1      -4.129   0.294  -0.736  1.00  0.00           C  
HETATM   18  O6  UNL     1      -4.756   0.955   0.384  1.00  0.00           O  
HETATM   19  C10 UNL     1      -5.984   1.579   0.217  1.00  0.00           C  
HETATM   20  C11 UNL     1      -6.678   2.276   1.333  1.00  0.00           C  
HETATM   21  O7  UNL     1      -6.501   1.534  -0.933  1.00  0.00           O  
HETATM   22  C12 UNL     1      -1.794   0.682   0.179  1.00  0.00           C  
HETATM   23  S1  UNL     1      -1.036  -0.016   1.668  1.00  0.00           S  
HETATM   24  C13 UNL     1      -0.730  -1.732   1.321  1.00  0.00           C  
HETATM   25  C14 UNL     1       3.816   1.180  -0.442  1.00  0.00           C  
HETATM   26  C15 UNL     1       2.679   1.759  -0.943  1.00  0.00           C  
HETATM   27  S2  UNL     1       3.334   3.108  -1.824  1.00  0.00           S  
HETATM   28  C16 UNL     1       4.981   2.848  -1.500  1.00  0.00           C  
HETATM   29  N4  UNL     1       6.137   3.596  -1.920  1.00  0.00           N  
HETATM   30  N5  UNL     1       4.940   1.774  -0.757  1.00  0.00           N  
HETATM   31  H1  UNL     1       6.703  -0.521   2.773  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.233  -2.194   3.295  1.00  0.00           H  
HETATM   33  H3  UNL     1       5.176  -0.780   3.663  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.981  -0.347  -0.372  1.00  0.00           H  
HETATM   35  H5  UNL     1       1.147  -2.789   1.366  1.00  0.00           H  
HETATM   36  H6  UNL     1      -5.073  -2.402  -2.353  1.00  0.00           H  
HETATM   37  H7  UNL     1      -3.959   1.167  -1.463  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.887  -0.294  -1.190  1.00  0.00           H  
HETATM   39  H9  UNL     1      -7.500   1.670   1.752  1.00  0.00           H  
HETATM   40  H10 UNL     1      -5.934   2.524   2.128  1.00  0.00           H  
HETATM   41  H11 UNL     1      -7.093   3.233   0.921  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.063   0.884  -0.624  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.302   1.640   0.391  1.00  0.00           H  
HETATM   44  H14 UNL     1      -1.046  -2.429   2.155  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.625   1.519  -0.846  1.00  0.00           H  
HETATM   46  H16 UNL     1       6.901   3.104  -2.389  1.00  0.00           H  
HETATM   47  H17 UNL     1       6.156   4.600  -1.735  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   25
CONECT    5    6    6    7
CONECT    7    8   34
CONECT    8    9   24   35
CONECT    9   10   10   11
CONECT   11   12   24
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   36
CONECT   16   17   22
CONECT   17   18   37   38
CONECT   18   19
CONECT   19   20   21   21
CONECT   20   39   40   41
CONECT   22   23   42   43
CONECT   23   24
CONECT   24   44
CONECT   25   26   26   30
CONECT   26   27   45
CONECT   27   28
CONECT   28   29   30   30
CONECT   29   46   47
END

HMDB0014636
     RDKit          3D
Cefotaxime
 47 49  0  0  0  0  0  0  0  0999 V2000
    5.8658   -1.2357    2.9213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.4469    1.6649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0163   -0.3386    0.8914 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211   -0.0633    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622   -0.9667    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371   -1.9729    1.4364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217   -1.0155    0.2445 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835   -2.0993    0.7152 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1624   -2.8479   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486   -3.7708   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902   -2.0623    0.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -1.5781   -0.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091   -2.5765   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -3.8247   -0.9828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7725   -2.3386   -1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559   -0.2852   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1288    0.2938   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7562    0.9555    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9844    1.5791    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783    2.2758    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005    1.5339   -0.9328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.6822    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -0.0156    1.6683 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300   -1.7323    1.3215 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8163    1.1798   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.7595   -0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    3.1083   -1.8243 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9810    2.8479   -1.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370    3.5955   -1.9202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    1.7743   -0.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032   -0.5210    2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331   -2.1943    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -0.7798    3.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.3473   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -2.7893    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0735   -2.4016   -2.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9588    1.1669   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8870   -0.2944   -1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4998    1.6696    1.7525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9336    2.5241    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0929    3.2334    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628    0.8837   -0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3019    1.6404    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460   -2.4290    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    1.5188   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.1044   -2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1563    4.6004   -1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 12 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 16 22  1  0
 22 23  1  0
 23 24  1  0
  4 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 24  8  1  0
 30 25  1  0
 24 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  7 34  1  0
  8 35  1  1
 15 36  1  0
 17 37  1  0
 17 38  1  0
 20 39  1  0
 20 40  1  0
 20 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  1
 26 45  1  0
 29 46  1  0
 29 47  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-3-(Acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
(6R,7R,Z)-3-(Acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Cefotaxima	ChEBI
Cefotaximum	ChEBI
Cephotaxime	ChEBI
CTX	Kegg
Cefotaxim hikma	Kegg
(6R,7R)-3-(Acetoxymethyl)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-3-Acetoxymethyl-7-{2-(2-amino-thiazol-4-yl)-2-[(Z)-methoxyimino]-acetylamino}-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R,Z)-3-(Acetoxymethyl)-7-(2-(2-aminothiazol-4-yl)-2-(methoxyimino)acetamido)-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Aventis brand OF cefotaxime sodium	HMDB
Aventis pharma brand OF cefotaxime sodium	HMDB
Biosint	HMDB
Cefotaxime sodium	HMDB
Claforan	HMDB
Taporin	HMDB
Fotexina	HMDB
Hoechst brand OF cefotaxime sodium	HMDB
Kendrick	HMDB
Klaforan	HMDB
Benaxima	HMDB
Cefotaxim	HMDB
Cefradil	HMDB
Fustery brand OF cefotaxime sodium	HMDB
Galen brand OF cefotaxime sodium	HMDB
Pisa brand OF cefotaxime sodium	HMDB
Primafen	HMDB
Viken brand OF cefotaxime sodium	HMDB
Cephotaxim	HMDB
Liomont brand OF cefotaxime sodium	HMDB
Merck brand OF cefotaxime sodium	HMDB
Sodium, cefotaxime	HMDB

Chemical Formula

C₁₆H₁₇N₅O₇S₂

Average Molecular Weight

455.465

Monoisotopic Molecular Weight

455.056939303

IUPAC Name

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

Traditional Name

cefotaxime

CAS Registry Number

63527-52-6

SMILES

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

InChI Identifier

InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

InChI Key

GPRBEKHLDVQUJE-QSWIMTSFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporin 3'-esters

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:204928 )
1,3-thiazole (CHEBI:204928 )
oxime O-ether (CHEBI:204928 )

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: HMDB0014636)

Source

Exogenous

Exogenous (HMDB: HMDB0014636)

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	0.15 g/L	Not Available
LogP	-0.5	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	196.567	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000961

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-1.4	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	4.15	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.11 m³·mol⁻¹	ChemAxon
Polarizability	41.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	204.093	31661259
DarkChem	[M-H]-	195.741	31661259
DeepCCS	[M-2H]-	234.88	30932474
DeepCCS	[M+Na]+	210.304	30932474
AllCCS	[M+H]+	194.3	32859911
AllCCS	[M+H-H2O]+	192.3	32859911
AllCCS	[M+NH4]+	196.0	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	190.5	32859911
AllCCS	[M+HCOO]-	191.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefotaxime	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	4817.2	Standard polar	33892256
Cefotaxime	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3345.2	Standard non polar	33892256
Cefotaxime	[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3921.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefotaxime,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N)=N1	3615.3	Semi standard non polar	33892256
Cefotaxime,1TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3711.4	Semi standard non polar	33892256
Cefotaxime,1TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3572.8	Semi standard non polar	33892256
Cefotaxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3627.6	Semi standard non polar	33892256
Cefotaxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3179.6	Standard non polar	33892256
Cefotaxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	6928.4	Standard polar	33892256
Cefotaxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3462.5	Semi standard non polar	33892256
Cefotaxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3218.5	Standard non polar	33892256
Cefotaxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	6379.1	Standard polar	33892256
Cefotaxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3562.0	Semi standard non polar	33892256
Cefotaxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3224.3	Standard non polar	33892256
Cefotaxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	6291.4	Standard polar	33892256
Cefotaxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3634.1	Semi standard non polar	33892256
Cefotaxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3300.9	Standard non polar	33892256
Cefotaxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6601.8	Standard polar	33892256
Cefotaxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3512.1	Semi standard non polar	33892256
Cefotaxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3249.7	Standard non polar	33892256
Cefotaxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5853.9	Standard polar	33892256
Cefotaxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3586.3	Semi standard non polar	33892256
Cefotaxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3297.4	Standard non polar	33892256
Cefotaxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6318.3	Standard polar	33892256
Cefotaxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3519.9	Semi standard non polar	33892256
Cefotaxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3355.7	Standard non polar	33892256
Cefotaxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5622.7	Standard polar	33892256
Cefotaxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3510.9	Semi standard non polar	33892256
Cefotaxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3370.7	Standard non polar	33892256
Cefotaxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5298.4	Standard polar	33892256
Cefotaxime,1TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N)=N1	3766.9	Semi standard non polar	33892256
Cefotaxime,1TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3854.6	Semi standard non polar	33892256
Cefotaxime,1TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3738.5	Semi standard non polar	33892256
Cefotaxime,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3939.6	Semi standard non polar	33892256
Cefotaxime,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3574.9	Standard non polar	33892256
Cefotaxime,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6528.3	Standard polar	33892256
Cefotaxime,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3817.2	Semi standard non polar	33892256
Cefotaxime,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3603.7	Standard non polar	33892256
Cefotaxime,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	6169.2	Standard polar	33892256
Cefotaxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3878.4	Semi standard non polar	33892256
Cefotaxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3634.6	Standard non polar	33892256
Cefotaxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5930.0	Standard polar	33892256
Cefotaxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3958.5	Semi standard non polar	33892256
Cefotaxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3687.9	Standard non polar	33892256
Cefotaxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6273.8	Standard polar	33892256
Cefotaxime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4009.1	Semi standard non polar	33892256
Cefotaxime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3827.8	Standard non polar	33892256
Cefotaxime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5618.2	Standard polar	33892256
Cefotaxime,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4087.7	Semi standard non polar	33892256
Cefotaxime,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3868.2	Standard non polar	33892256
Cefotaxime,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=C(COC(C)=O)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5999.2	Standard polar	33892256
Cefotaxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4032.2	Semi standard non polar	33892256
Cefotaxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3936.9	Standard non polar	33892256
Cefotaxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5402.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotaxime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-7964500000-c5ecb2b4177742d5f8d7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotaxime GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9323210000-9dff7305ebaab7563b89	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefotaxime 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 - Cefotaxime 10V, Positive-QTOF	splash10-066u-2092400000-67d979a25d99bc3d7b4e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 20V, Positive-QTOF	splash10-01ba-5192000000-c1ad5f753b47daae1c57	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 40V, Positive-QTOF	splash10-052b-9220000000-31a4e9ed04066cb738d0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 10V, Negative-QTOF	splash10-000i-2291300000-8ba55e49221ca1189086	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 20V, Negative-QTOF	splash10-0a4i-4792100000-245e52ddda85c4ce73a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 40V, Negative-QTOF	splash10-052f-9300000000-ebc2c7d988b6101ba548	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 10V, Positive-QTOF	splash10-0a4j-0026900000-c96be99e67d8b754f5e1	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 20V, Positive-QTOF	splash10-053v-0597500000-3eeaecfaf09f7f0896a0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 40V, Positive-QTOF	splash10-056r-0954000000-1744d3e612e159fb9e7a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 10V, Negative-QTOF	splash10-0udi-0013900000-4a069d614d1936cd1f50	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 20V, Negative-QTOF	splash10-0229-4893300000-bdb4980e88ed2f7afb83	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefotaxime 40V, Negative-QTOF	splash10-0abc-9501000000-155425232683bfeabe12	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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 DB00493	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00493	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00493

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4674877

KEGG Compound ID

C06885

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefotaxime

METLIN ID

Not Available

PubChem Compound

5742673

PDB ID

Not Available

ChEBI ID

204928

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 11

General function:: Involved in transporter activity
Specific function:: Mediates saturable uptake of estrone sulfate, dehydroepiandrosterone sulfate and related compounds
Gene Name:: SLC22A11
Uniprot ID:: Q9NSA0
Molecular weight:: 59970.9

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 ]

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

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

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

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 ]

Enzyme Details

5. Solute carrier family 22 member 7

General function:: Involved in transmembrane transport
Specific function:: Mediates sodium-independent multispecific organic anion transport. Transport of prostaglandin E2, prostaglandin F2, tetracycline, bumetanide, estrone sulfate, glutarate, dehydroepiandrosterone sulfate, allopurinol, 5-fluorouracil, paclitaxel, L-ascorbic acid, salicylate, ethotrexate, and alpha- ketoglutarate
Gene Name:: SLC22A7
Uniprot ID:: Q9Y694
Molecular weight:: 60025.0

References

Khamdang S, Takeda M, Babu E, Noshiro R, Onozato ML, Tojo A, Enomoto A, Huang XL, Narikawa S, Anzai N, Piyachaturawat P, Endou H: Interaction of human and rat organic anion transporter 2 with various cephalosporin antibiotics. Eur J Pharmacol. 2003 Mar 28;465(1-2):1-7. [PubMed:12650826 ]

Showing metabocard for Cefotaxime (HMDB0014636)

MOL for HMDB0014636 (Cefotaxime)

3D MOL for HMDB0014636 (Cefotaxime)

3D SDF for HMDB0014636 (Cefotaxime)

3D-SDF for HMDB0014636 (Cefotaxime)

PDB for HMDB0014636 (Cefotaxime)

3D PDB for HMDB0014636 (Cefotaxime)

SMILES for HMDB0014636 (Cefotaxime)

INCHI for HMDB0014636 (Cefotaxime)

Structure for HMDB0014636 (Cefotaxime)

3D Structure for HMDB0014636 (Cefotaxime)

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

References