Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:00 UTC

HMDB ID

HMDB0015483

Secondary Accession Numbers

HMDB15483

Metabolite Identification

Common Name

Cefepime

Description

Cefepime, also known as CFPM or cefepimum, belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Cefepime is a drug which is used for the treatment of pneumonia (moderate to severe) caused by streptococcus pneumoniae, including cases associated with concurrent bacteremia, pseudomonas aeruginosa, klebsiella pneumoniae, or enterobacter species. also for empiric treatment of febrile neutropenic patients and uncomplicated and complicated urinary tract infections (including pyelonephritis) caused by escherichia coli or klebsiella pneumoniae, when the infection is severe, or caused by escherichia coli, klebsiella pneumoniae, or proteus mirabilis, when the infection is mild to moderate, including cases associated with concurrent bacteremia with these microorganisms. also for the treatment of uncomplicated skin and skin structure infections caused by staphylococcus aureus (methicillin-susceptible strains only) or streptococcus pyogenes and complicated intra-abdominal infections (used in combination with metronidazole) caused by escherichia coli, viridans group streptococci, pseudomonas aeruginosa, klebsiella pneumoniae, enterobacter species, or bacteroides fragilis. Cefepime is a strong basic compound (based on its pKa). A cephalosporin bearing (1-methylpyrrolidinium-1-yl)methyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton.

Structure

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

1413
  Mrv0541 02231215282D          

 33 36  0  0  1  0            999 V2000
    4.6868   -0.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -0.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    1.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.6203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9722    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.9702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4012    0.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -0.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -1.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894    0.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2331    0.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6868    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1132    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -0.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 22 10  1  1  0  0  0
 10 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  6  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END

HMDB0015483
     RDKit          3D
Cefepime
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.9975    2.8230   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    1.7516   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.2348   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0244   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.9697   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.1912   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.7912   -0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -1.9261   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6915   -2.1310   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.4102   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.8800   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -1.7277   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.6513   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.6762   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -3.6113   -2.0423 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3215   -0.8268    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -0.6843    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.5539    0.1088 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5705    1.2064   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    0.2749   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    0.9741    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    1.1748    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    1.4520    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    0.2073    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.0111    1.0485 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.7290    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3812   -0.3617   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.6184    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.4017    0.2400 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693    0.2632   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    1.1433   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.5574   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    3.7243   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    3.0385   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    2.5020    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.1252   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -2.8396   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -1.5017    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.6470    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.6439   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.2645   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    1.3321   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -0.7894   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.6527   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    0.3167    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.9497    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    2.1005    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.2805    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.3551    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    2.5126    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.1461    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    1.2311    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -2.4942    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.5678    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261    1.9018   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.9913    0.5495 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26  8  1  0
 32 27  1  0
 26 11  1  0
 23 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  1
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  1
 28 54  1  0
 31 55  1  0
 31 56  1  0
M  CHG  2  15  -1  18   1
M  END

1413
  Mrv0541 02231215282D          

 33 36  0  0  1  0            999 V2000
    4.6868   -0.2673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250   -0.6762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152    1.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    2.6203    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9722    2.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8278    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.8238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.9702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4012    0.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8152   -0.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9796   -1.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894    0.1661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6337    0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4037   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    1.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4012    0.1452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2331    0.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6868    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2331    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126   -0.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   -0.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9921   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1132    0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9671   -2.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5707   -0.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 22 10  1  1  0  0  0
 10 27  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  6  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
HMDB0015483

> <DATABASE_NAME>
hmdb

> <SMILES>
CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1

> <INCHI_KEY>
HVFLCNVBZFFHBT-ZKDACBOMSA-N

> <FORMULA>
C19H24N6O5S2

> <MOLECULAR_WEIGHT>
480.561

> <EXACT_MASS>
480.124959288

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52971043634327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-4.287587759974695

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.150420782470349

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2528262967041304

> <JCHEM_PKA_STRONGEST_BASIC>
4.061872878874441

> <JCHEM_POLAR_SURFACE_AREA>
150.04

> <JCHEM_REFRACTIVITY>
141.97529999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefepime

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015483
     RDKit          3D
Cefepime
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.9975    2.8230   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    1.7516   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.2348   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0244   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.9697   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.1912   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.7912   -0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -1.9261   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6915   -2.1310   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.4102   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.8800   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -1.7277   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.6513   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.6762   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -3.6113   -2.0423 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3215   -0.8268    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -0.6843    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.5539    0.1088 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5705    1.2064   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    0.2749   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    0.9741    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    1.1748    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    1.4520    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    0.2073    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.0111    1.0485 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.7290    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3812   -0.3617   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.6184    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.4017    0.2400 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693    0.2632   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    1.1433   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.5574   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    3.7243   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    3.0385   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    2.5020    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.1252   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -2.8396   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -1.5017    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.6470    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.6439   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.2645   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    1.3321   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -0.7894   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.6527   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    0.3167    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.9497    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    2.1005    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.2805    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.3551    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    2.5126    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.1461    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    1.2311    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -2.4942    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.5678    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261    1.9018   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.9913    0.5495 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26  8  1  0
 32 27  1  0
 26 11  1  0
 23 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  1
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  1
 28 54  1  0
 31 55  1  0
 31 56  1  0
M  CHG  2  15  -1  18   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1413                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       8.749  -0.499   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      19.273  -1.262   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      12.722   2.909   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.082   4.891   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0       7.415   4.891   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.612   1.056   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      13.407  -3.404   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       4.747   1.811   0.000  0.00  0.00           N+1
HETATM    9  N   UNK     0      10.082   1.811   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      12.722  -0.827   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      14.895  -3.009   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      17.340   0.310   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      19.850   1.421   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.517   0.477   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.241   1.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.081   2.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.487  -0.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080  -0.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.427   3.318   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.415   1.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.082   0.271   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.635   0.265   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.749   2.581   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.415   0.271   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.635   1.818   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.749   4.121   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.210  -0.431   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.297  -1.522   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.785  -1.127   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.980  -2.098   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.878   0.226   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.005  -4.891   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      10.399  -0.920   0.000  0.00  0.00           H+0
CONECT    1   21   24                                                       
CONECT    2   30   31                                                       
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7   11   32                                                       
CONECT    8   14   15   16   19                                             
CONECT    9   21   23   25                                                  
CONECT   10   22   27                                                       
CONECT   11    7   28                                                       
CONECT   12   29   31                                                       
CONECT   13   31                                                            
CONECT   14    8   17                                                       
CONECT   15    8   18                                                       
CONECT   16    8   20                                                       
CONECT   17   14   18                                                       
CONECT   18   15   17                                                       
CONECT   19    8                                                            
CONECT   20   16   23   24                                                  
CONECT   21    1    9   22   33                                             
CONECT   22   10   21   25                                                  
CONECT   23    9   20   26                                                  
CONECT   24    1   20                                                       
CONECT   25    3    9   22                                                  
CONECT   26    4    5   23                                                  
CONECT   27    6   10   28                                                  
CONECT   28   11   27   29                                                  
CONECT   29   12   28   30                                                  
CONECT   30    2   29                                                       
CONECT   31    2   12   13                                                  
CONECT   32    7                                                            
CONECT   33   21                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0015483
HETATM    1  C1  UNL     1       2.997   2.823  -0.165  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.450   1.752  -0.995  1.00  0.00           O  
HETATM    3  N1  UNL     1       4.668   1.235  -0.748  1.00  0.00           N  
HETATM    4  C2  UNL     1       4.950   0.024  -0.465  1.00  0.00           C  
HETATM    5  C3  UNL     1       3.931  -0.970  -0.377  1.00  0.00           C  
HETATM    6  O2  UNL     1       4.239  -2.191  -0.088  1.00  0.00           O  
HETATM    7  N2  UNL     1       2.546  -0.791  -0.573  1.00  0.00           N  
HETATM    8  C4  UNL     1       1.653  -1.926  -0.441  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.691  -2.131  -1.525  1.00  0.00           C  
HETATM   10  O3  UNL     1       0.766  -2.410  -2.739  1.00  0.00           O  
HETATM   11  N3  UNL     1      -0.359  -1.880  -0.622  1.00  0.00           N  
HETATM   12  C6  UNL     1      -1.789  -1.728  -0.401  1.00  0.00           C  
HETATM   13  C7  UNL     1      -2.616  -2.651  -1.166  1.00  0.00           C  
HETATM   14  O4  UNL     1      -3.843  -2.676  -1.120  1.00  0.00           O  
HETATM   15  O5  UNL     1      -2.049  -3.611  -2.042  1.00  0.00           O1-
HETATM   16  C8  UNL     1      -2.321  -0.827   0.363  1.00  0.00           C  
HETATM   17  C9  UNL     1      -3.775  -0.684   0.585  1.00  0.00           C  
HETATM   18  N4  UNL     1      -4.346   0.554   0.109  1.00  0.00           N1+
HETATM   19  C10 UNL     1      -3.571   1.206  -0.900  1.00  0.00           C  
HETATM   20  C11 UNL     1      -5.675   0.275  -0.427  1.00  0.00           C  
HETATM   21  C12 UNL     1      -6.682   0.974   0.422  1.00  0.00           C  
HETATM   22  C13 UNL     1      -5.958   1.175   1.729  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.540   1.452   1.210  1.00  0.00           C  
HETATM   24  C15 UNL     1      -1.525   0.207   1.139  1.00  0.00           C  
HETATM   25  S1  UNL     1       0.251  -0.011   1.048  1.00  0.00           S  
HETATM   26  C16 UNL     1       0.516  -1.729   0.527  1.00  0.00           C  
HETATM   27  C17 UNL     1       6.381  -0.362  -0.220  1.00  0.00           C  
HETATM   28  C18 UNL     1       6.783  -1.618   0.088  1.00  0.00           C  
HETATM   29  S2  UNL     1       8.503  -1.402   0.240  1.00  0.00           S  
HETATM   30  C19 UNL     1       8.569   0.263  -0.100  1.00  0.00           C  
HETATM   31  N5  UNL     1       9.716   1.143  -0.153  1.00  0.00           N  
HETATM   32  N6  UNL     1       7.311   0.557  -0.306  1.00  0.00           N  
HETATM   33  H1  UNL     1       3.656   3.724  -0.304  1.00  0.00           H  
HETATM   34  H2  UNL     1       1.934   3.038  -0.306  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.190   2.502   0.895  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.151   0.125  -0.808  1.00  0.00           H  
HETATM   37  H5  UNL     1       2.214  -2.840  -0.190  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.431  -1.502   0.359  1.00  0.00           H  
HETATM   39  H7  UNL     1      -3.841  -0.647   1.752  1.00  0.00           H  
HETATM   40  H8  UNL     1      -2.701   0.644  -1.271  1.00  0.00           H  
HETATM   41  H9  UNL     1      -3.339   2.264  -0.613  1.00  0.00           H  
HETATM   42  H10 UNL     1      -4.226   1.332  -1.811  1.00  0.00           H  
HETATM   43  H11 UNL     1      -5.911  -0.789  -0.462  1.00  0.00           H  
HETATM   44  H12 UNL     1      -5.757   0.653  -1.479  1.00  0.00           H  
HETATM   45  H13 UNL     1      -7.587   0.317   0.576  1.00  0.00           H  
HETATM   46  H14 UNL     1      -7.009   1.950   0.013  1.00  0.00           H  
HETATM   47  H15 UNL     1      -6.288   2.101   2.236  1.00  0.00           H  
HETATM   48  H16 UNL     1      -5.948   0.280   2.358  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.827   1.355   2.033  1.00  0.00           H  
HETATM   50  H18 UNL     1      -4.550   2.513   0.849  1.00  0.00           H  
HETATM   51  H19 UNL     1      -1.820   0.146   2.219  1.00  0.00           H  
HETATM   52  H20 UNL     1      -1.758   1.231   0.830  1.00  0.00           H  
HETATM   53  H21 UNL     1       0.444  -2.494   1.307  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.245  -2.568   0.226  1.00  0.00           H  
HETATM   55  H23 UNL     1       9.826   1.902  -0.845  1.00  0.00           H  
HETATM   56  H24 UNL     1      10.459   0.991   0.549  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   27
CONECT    5    6    6    7
CONECT    7    8   36
CONECT    8    9   26   37
CONECT    9   10   10   11
CONECT   11   12   26
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   16   17   24
CONECT   17   18   38   39
CONECT   18   19   20   23
CONECT   19   40   41   42
CONECT   20   21   43   44
CONECT   21   22   45   46
CONECT   22   23   47   48
CONECT   23   49   50
CONECT   24   25   51   52
CONECT   25   26
CONECT   26   53
CONECT   27   28   28   32
CONECT   28   29   54
CONECT   29   30
CONECT   30   31   32   32
CONECT   31   55   56
END

HMDB0015483
     RDKit          3D
Cefepime
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.9975    2.8230   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4502    1.7516   -0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6684    1.2348   -0.7480 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.0244   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9309   -0.9697   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -2.1912   -0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.7912   -0.5728 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6534   -1.9261   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6915   -2.1310   -1.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   -2.4102   -2.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -1.8800   -0.6217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -1.7277   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6164   -2.6513   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8426   -2.6762   -1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488   -3.6113   -2.0423 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.3215   -0.8268    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -0.6843    0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3462    0.5539    0.1088 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.5705    1.2064   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6748    0.2749   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6819    0.9741    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9583    1.1748    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5403    1.4520    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    0.2073    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2513   -0.0111    1.0485 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -1.7290    0.5273 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3812   -0.3617   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -1.6184    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030   -1.4017    0.2400 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5693    0.2632   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    1.1433   -0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3115    0.5574   -0.3059 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    3.7243   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    3.0385   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898    2.5020    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    0.1252   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2139   -2.8396   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4312   -1.5017    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8411   -0.6470    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    0.6439   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.2645   -0.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    1.3321   -1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108   -0.7894   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.6527   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5874    0.3167    0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0086    1.9497    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2881    2.1005    2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476    0.2805    2.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8272    1.3551    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495    2.5126    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.1461    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    1.2311    0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4443   -2.4942    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.5678    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8261    1.9018   -0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4586    0.9913    0.5495 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
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
  4 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26  8  1  0
 32 27  1  0
 26 11  1  0
 23 18  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  7 36  1  0
  8 37  1  1
 17 38  1  0
 17 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  1
 28 54  1  0
 31 55  1  0
 31 56  1  0
M  CHG  2  15  -1  18   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	ChEBI
Cefepima	ChEBI
Cefepimum	ChEBI
CFPM	ChEBI
(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-[(1-methylpyrrolidinium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Bristol-myers brand OF cefepime dihydrochloride	HMDB
Elan brand OF cefepime dihydrochloride	HMDB
Cefepim	HMDB
Cefepime hydrochloride	HMDB
Axépim	HMDB
Bristol-myers squibb brand OF cefepime dihydrochloride	HMDB
Maxipime	HMDB
Quadrocef	HMDB

Chemical Formula

C₁₉H₂₄N₆O₅S₂

Average Molecular Weight

480.561

Monoisotopic Molecular Weight

480.124959288

IUPAC Name

1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-1-methylpyrrolidin-1-ium

Traditional Name

cefepime

CAS Registry Number

88040-23-7

SMILES

CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1

InChI Identifier

InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1

InChI Key

HVFLCNVBZFFHBT-ZKDACBOMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Imidazopyrimidines

Sub Class

Purines and purine derivatives

Direct Parent

Xanthines

Alternative Parents

Substituents

Xanthine
6-oxopurine
Purinone
Alkaloid or derivatives
Pyrimidone
N-substituted imidazole
Pyrimidine
Azole
Imidazole
Heteroaromatic compound
Vinylogous amide
Lactam
Urea
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dimethylxanthine (CHEBI:28946 )
Purine alkaloids (C07480 )
a small molecule (3-7-DIMETHYLXANTHINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0015483)

Biofluid or Excreta

Excreta

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

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	0.017 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.017 g/L	ALOGPS
logP	-0.37	ALOGPS
logP	-4.3	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.25	ChemAxon
pKa (Strongest Basic)	4.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	150.04 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	141.98 m³·mol⁻¹	ChemAxon
Polarizability	47.53 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	203.816	30932474
DeepCCS	[M-H]-	201.92	30932474
DeepCCS	[M-2H]-	235.162	30932474
DeepCCS	[M+Na]+	209.655	30932474
AllCCS	[M+H]+	204.4	32859911
AllCCS	[M+H-H2O]+	202.8	32859911
AllCCS	[M+NH4]+	205.9	32859911
AllCCS	[M+Na]+	206.3	32859911
AllCCS	[M-H]-	200.8	32859911
AllCCS	[M+Na-2H]-	201.4	32859911
AllCCS	[M+HCOO]-	202.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefepime	CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	4720.6	Standard polar	33892256
Cefepime	CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	3469.3	Standard non polar	33892256
Cefepime	CO\N=C(/C(=O)N[C@@H]1C(=O)N2[C@]1([H])SCC(C[N+]1(C)CCCC1)=C2C([O-])=O)C1=CSC(N)=N1	4157.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefepime,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	4040.5	Semi standard non polar	33892256
Cefepime,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3548.6	Standard non polar	33892256
Cefepime,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	6364.3	Standard polar	33892256
Cefepime,1TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3851.6	Semi standard non polar	33892256
Cefepime,1TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3577.9	Standard non polar	33892256
Cefepime,1TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	6202.9	Standard polar	33892256
Cefepime,2TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3864.0	Semi standard non polar	33892256
Cefepime,2TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3587.6	Standard non polar	33892256
Cefepime,2TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5899.1	Standard polar	33892256
Cefepime,2TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3977.2	Semi standard non polar	33892256
Cefepime,2TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3674.6	Standard non polar	33892256
Cefepime,2TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6104.2	Standard polar	33892256
Cefepime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3812.6	Semi standard non polar	33892256
Cefepime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3704.1	Standard non polar	33892256
Cefepime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5549.6	Standard polar	33892256
Cefepime,1TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4182.2	Semi standard non polar	33892256
Cefepime,1TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3777.5	Standard non polar	33892256
Cefepime,1TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	6353.7	Standard polar	33892256
Cefepime,1TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	4026.8	Semi standard non polar	33892256
Cefepime,1TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3787.1	Standard non polar	33892256
Cefepime,1TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	6193.4	Standard polar	33892256
Cefepime,2TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	4153.8	Semi standard non polar	33892256
Cefepime,2TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3992.3	Standard non polar	33892256
Cefepime,2TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5819.8	Standard polar	33892256
Cefepime,2TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4270.9	Semi standard non polar	33892256
Cefepime,2TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	4067.0	Standard non polar	33892256
Cefepime,2TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	6018.0	Standard polar	33892256
Cefepime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)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	4267.8	Semi standard non polar	33892256
Cefepime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)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	4277.6	Standard non polar	33892256
Cefepime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)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	5442.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefepime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9830400000-72d9a32f3c55f17bc49a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefepime 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 - Cefepime 10V, Positive-QTOF	splash10-0006-0190400000-e685c959a79767126d45	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefepime 20V, Positive-QTOF	splash10-0006-1690100000-96ff8b96029505abfe33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefepime 40V, Positive-QTOF	splash10-01bc-2920000000-31f0c8e74cd633ab2d41	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefepime 10V, Negative-QTOF	splash10-000i-0190200000-a951d07296de4b1228ca	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefepime 20V, Negative-QTOF	splash10-0a6r-3970100000-8e9766f40e12380d18fc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefepime 40V, Negative-QTOF	splash10-0a4l-9310000000-ed7e24adcdc7e02f24fb	2017-09-01	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 DB01413	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01413	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01413

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4586395

KEGG Compound ID

C08111

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefepime

METLIN ID

Not Available

PubChem Compound

5479537

PDB ID

Not Available

ChEBI ID

478164

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

Chapman TM, Perry CM: Cefepime: a review of its use in the management of hospitalized patients with pneumonia. Am J Respir Med. 2003;2(1):75-107. [PubMed:14720024 ]

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, 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 ]
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

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 ]
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 ]

Showing metabocard for Cefepime (HMDB0015483)

MOL for HMDB0015483 (Cefepime)

3D MOL for HMDB0015483 (Cefepime)

3D SDF for HMDB0015483 (Cefepime)

3D-SDF for HMDB0015483 (Cefepime)

PDB for HMDB0015483 (Cefepime)

3D PDB for HMDB0015483 (Cefepime)

SMILES for HMDB0015483 (Cefepime)

INCHI for HMDB0015483 (Cefepime)

Structure for HMDB0015483 (Cefepime)

3D Structure for HMDB0015483 (Cefepime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References

References

References