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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:51:59 UTC

HMDB ID

HMDB0015427

Secondary Accession Numbers

HMDB15427

Metabolite Identification

Common Name

Ceftizoxime

Description

A semisynthetic cephalosporin antibiotic which can be administered intravenously or by suppository. The drug is highly resistant to a broad spectrum of beta-lactamases and is active against a wide range of both aerobic and anaerobic gram-positive and gram-negative organisms. It has few side effects and is reported to be safe and effective in aged patients and in patients with hematologic disorders. [PubChem]

Structure

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

1332
  Mrv0541 02231215232D          

 26 28  0  0  1  0            999 V2000
    2.3644   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    1.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

HMDB0015427
     RDKit          3D
Ceftizoxime
 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1222    2.9335    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    1.5086    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.9452    1.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.0785    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.4131   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -1.2898   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -0.0667   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.6398   -1.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6359    0.3808   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.2413   -2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    0.0106   -1.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.2339   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274    0.7303   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    0.9639   -3.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519    0.9671   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072    0.0196    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.4687    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.9157    1.1730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -1.1214   -0.6226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0106   -0.4522    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -0.0238    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.9237    0.4335 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.7791   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.7522   -1.7264 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.3306   -0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    3.2770    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.1953    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    3.4176    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.6221    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.3626   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.5073   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    0.2250    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.2242    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.4253    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.1050   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.7144    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -3.3914   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -2.7348   -2.6645 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
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 19  8  1  0
 25 20  1  0
 19 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  8 30  1  6
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  1
 21 36  1  0
 24 37  1  0
 24 38  1  0
M  END

1332
  Mrv0541 02231215232D          

 26 28  0  0  1  0            999 V2000
    2.3644   -0.5231    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027   -0.9319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929    1.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5054    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.3644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4929   -0.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -1.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670   -0.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    0.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107   -0.1139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9107    0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2902   -0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8724   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6697   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098   -1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7908   -0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 10 21  2  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015427

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1

> <INCHI_KEY>
NNULBSISHYWZJU-LLKWHZGFSA-N

> <FORMULA>
C13H13N5O5S2

> <MOLECULAR_WEIGHT>
383.403

> <EXACT_MASS>
383.035809931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.384736851192116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
-0.8461847284759494

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.001813101448358

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1289452768124875

> <JCHEM_PKA_STRONGEST_BASIC>
4.156329481176345

> <JCHEM_POLAR_SURFACE_AREA>
147.21

> <JCHEM_REFRACTIVITY>
89.90010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftizoxime

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015427
     RDKit          3D
Ceftizoxime
 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1222    2.9335    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    1.5086    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.9452    1.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.0785    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.4131   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -1.2898   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -0.0667   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.6398   -1.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6359    0.3808   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.2413   -2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    0.0106   -1.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.2339   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274    0.7303   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    0.9639   -3.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519    0.9671   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072    0.0196    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.4687    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.9157    1.1730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -1.1214   -0.6226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0106   -0.4522    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -0.0238    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.9237    0.4335 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.7791   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.7522   -1.7264 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.3306   -0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    3.2770    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.1953    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    3.4176    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.6221    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.3626   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.5073   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    0.2250    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.2242    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.4253    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.1050   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.7144    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -3.3914   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -2.7348   -2.6645 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
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 19  8  1  0
 25 20  1  0
 19 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  8 30  1  6
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  1
 21 36  1  0
 24 37  1  0
 24 38  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1332                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  S   UNK     0       4.414  -0.976   0.000  0.00  0.00           S+0
HETATM    2  S   UNK     0      14.938  -1.740   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       8.387   2.431   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080   4.414   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.277   0.578   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.747   4.414   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.072  -3.882   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.747   1.334   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       8.387  -1.304   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      10.560  -3.486   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      13.005  -0.167   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      15.514   0.944   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.747  -0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.300  -0.213   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.300   1.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080  -0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080   1.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.875  -0.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   3.644   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.962  -2.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.450  -1.604   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.645  -2.576   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.543  -0.251   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.670  -5.369   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0       6.064  -1.397   0.000  0.00  0.00           H+0
CONECT    1   13   17                                                       
CONECT    2   23   24                                                       
CONECT    3   15                                                            
CONECT    4   20                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   10   25                                                       
CONECT    8   13   15   16                                                  
CONECT    9   14   19                                                       
CONECT   10    7   21                                                       
CONECT   11   22   24                                                       
CONECT   12   24                                                            
CONECT   13    1    8   14   26                                             
CONECT   14    9   13   15                                                  
CONECT   15    3    8   14                                                  
CONECT   16    8   18   20                                                  
CONECT   17    1   18                                                       
CONECT   18   16   17                                                       
CONECT   19    5    9   21                                                  
CONECT   20    4    6   16                                                  
CONECT   21   10   19   22                                                  
CONECT   22   11   21   23                                                  
CONECT   23    2   22                                                       
CONECT   24    2   11   12                                                  
CONECT   25    7                                                            
CONECT   26   13                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0015427
HETATM    1  C1  UNL     1       1.122   2.934   1.591  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.221   1.509   1.721  1.00  0.00           O  
HETATM    3  N1  UNL     1       2.416   0.945   1.424  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.616   0.078   0.506  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.564  -0.413  -0.343  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.882  -1.290  -1.240  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.215  -0.067  -0.334  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.766  -0.640  -1.254  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.636   0.381  -1.904  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.359   1.241  -2.785  1.00  0.00           O  
HETATM   11  N3  UNL     1      -2.789   0.011  -1.184  1.00  0.00           N  
HETATM   12  C6  UNL     1      -4.129   0.234  -0.835  1.00  0.00           C  
HETATM   13  C7  UNL     1      -5.027   0.730  -1.869  1.00  0.00           C  
HETATM   14  O4  UNL     1      -4.657   0.964  -3.055  1.00  0.00           O  
HETATM   15  O5  UNL     1      -6.352   0.967  -1.572  1.00  0.00           O  
HETATM   16  C8  UNL     1      -4.607   0.020   0.380  1.00  0.00           C  
HETATM   17  C9  UNL     1      -3.861  -0.469   1.539  1.00  0.00           C  
HETATM   18  S1  UNL     1      -2.150  -0.916   1.173  1.00  0.00           S  
HETATM   19  C10 UNL     1      -2.035  -1.121  -0.623  1.00  0.00           C  
HETATM   20  C11 UNL     1       4.011  -0.452   0.302  1.00  0.00           C  
HETATM   21  C12 UNL     1       5.063  -0.024   1.080  1.00  0.00           C  
HETATM   22  S2  UNL     1       6.361  -0.924   0.433  1.00  0.00           S  
HETATM   23  C13 UNL     1       5.505  -1.779  -0.769  1.00  0.00           C  
HETATM   24  N4  UNL     1       5.990  -2.752  -1.726  1.00  0.00           N  
HETATM   25  N5  UNL     1       4.272  -1.331  -0.612  1.00  0.00           N  
HETATM   26  H1  UNL     1       0.443   3.277   2.394  1.00  0.00           H  
HETATM   27  H2  UNL     1       0.733   3.195   0.584  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.109   3.418   1.792  1.00  0.00           H  
HETATM   29  H4  UNL     1      -0.172   0.622   0.332  1.00  0.00           H  
HETATM   30  H5  UNL     1      -0.321  -1.363  -1.944  1.00  0.00           H  
HETATM   31  H6  UNL     1      -6.637   1.507  -0.763  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.657   0.225   0.527  1.00  0.00           H  
HETATM   33  H8  UNL     1      -3.925   0.224   2.419  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.367  -1.425   1.867  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.404  -2.105  -0.935  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.041   0.714   1.903  1.00  0.00           H  
HETATM   37  H12 UNL     1       6.723  -3.391  -1.400  1.00  0.00           H  
HETATM   38  H13 UNL     1       5.567  -2.735  -2.664  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4
CONECT    4    5   20
CONECT    5    6    6    7
CONECT    7    8   29
CONECT    8    9   19   30
CONECT    9   10   10   11
CONECT   11   12   19
CONECT   12   13   16   16
CONECT   13   14   14   15
CONECT   15   31
CONECT   16   17   32
CONECT   17   18   33   34
CONECT   18   19
CONECT   19   35
CONECT   20   21   21   25
CONECT   21   22   36
CONECT   22   23
CONECT   23   24   25   25
CONECT   24   37   38
END

HMDB0015427
     RDKit          3D
Ceftizoxime
 38 40  0  0  0  0  0  0  0  0999 V2000
    1.1222    2.9335    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    1.5086    1.7213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    0.9452    1.4242 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    0.0785    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -0.4131   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8818   -1.2898   -1.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148   -0.0667   -0.3336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.6398   -1.2543 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6359    0.3808   -1.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588    1.2413   -2.7850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    0.0106   -1.1844 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1294    0.2339   -0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0274    0.7303   -1.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6572    0.9639   -3.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519    0.9671   -1.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6072    0.0196    0.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -0.4687    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1500   -0.9157    1.1730 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -1.1214   -0.6226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0106   -0.4522    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0629   -0.0238    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.9237    0.4335 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.7791   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9897   -2.7522   -1.7264 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -1.3306   -0.6120 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    3.2770    2.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    3.1953    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    3.4176    1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1724    0.6221    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -1.3626   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6369    1.5073   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6566    0.2250    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9246    0.2242    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.4253    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -2.1050   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.7144    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226   -3.3914   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666   -2.7348   -2.6645 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
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 19  8  1  0
 25 20  1  0
 19 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  7 29  1  0
  8 30  1  6
 15 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 19 35  1  1
 21 36  1  0
 24 37  1  0
 24 38  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
CEFIZOX	ChEBI
Ceftizoxima	ChEBI
Ceftizoximum	ChEBI
Syn-7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylic acid	ChEBI
7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
Syn-7-(2-(2-amino-4-thiazolyl)-2-methoxyiminoacetamido)-3-cephem-4-carboxylate	Generator
CZX	HMDB
Ceftizoxime monosodium salt	HMDB
Salt, ceftizoxime monosodium	HMDB
Sodium, ceftizoxime	HMDB
Yamanouchi brand OF ceftizoxime sodium	HMDB
SK And F 88373-2	HMDB
GlaxoSmithKline brand OF cetizoxime sodium	HMDB
SK And F 88373 2	HMDB
SK And F 883732	HMDB
Fujiwasa brand OF cetizoxime sodium	HMDB
Monosodium salt, ceftizoxime	HMDB
Ceftizoxime sodium	HMDB

Chemical Formula

C₁₃H₁₃N₅O₅S₂

Average Molecular Weight

383.403

Monoisotopic Molecular Weight

383.035809931

IUPAC Name

(6R,7R)-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

ceftizoxime

CAS Registry Number

68401-81-0

SMILES

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

InChI Identifier

InChI=1S/C13H13N5O5S2/c1-23-17-7(5-4-25-13(14)15-5)9(19)16-8-10(20)18-6(12(21)22)2-3-24-11(8)18/h2,4,8,11H,3H2,1H3,(H2,14,15)(H,16,19)(H,21,22)/b17-7-/t8-,11-/m1/s1

InChI Key

NNULBSISHYWZJU-LLKWHZGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporins

Alternative Parents

Substituents

Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
2,4-disubstituted 1,3-thiazole
Meta-thiazine
1,3-thiazol-2-amine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Thiazole
Amino acid or derivatives
Amino acid
Carboxamide group
Azetidine
Secondary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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:553473 )

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

Extracellular (HMDB: HMDB0015427)
Membrane (HMDB: HMDB0015427)

Source

Exogenous

Exogenous (HMDB: HMDB0015427)

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	0.23 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	0.4	ALOGPS
logP	-0.85	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.13	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	89.9 m³·mol⁻¹	ChemAxon
Polarizability	35.38 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.642	31661259
DarkChem	[M-H]-	183.467	31661259
DeepCCS	[M-2H]-	214.272	30932474
DeepCCS	[M+Na]+	189.451	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	179.0	32859911
AllCCS	[M+NH4]+	183.9	32859911
AllCCS	[M+Na]+	184.6	32859911
AllCCS	[M-H]-	176.9	32859911
AllCCS	[M+Na-2H]-	176.7	32859911
AllCCS	[M+HCOO]-	176.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftizoxime	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	4716.0	Standard polar	33892256
Ceftizoxime	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3110.5	Standard non polar	33892256
Ceftizoxime	[H][C@]12SCC=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O	3609.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftizoxime,1TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N)=N1	3385.7	Semi standard non polar	33892256
Ceftizoxime,1TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3508.5	Semi standard non polar	33892256
Ceftizoxime,1TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3305.8	Semi standard non polar	33892256
Ceftizoxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	3409.6	Semi standard non polar	33892256
Ceftizoxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	2922.3	Standard non polar	33892256
Ceftizoxime,2TMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C)=N1	6228.0	Standard polar	33892256
Ceftizoxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3230.7	Semi standard non polar	33892256
Ceftizoxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	3002.2	Standard non polar	33892256
Ceftizoxime,2TMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N)=N1	5612.4	Standard polar	33892256
Ceftizoxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3309.5	Semi standard non polar	33892256
Ceftizoxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	2992.2	Standard non polar	33892256
Ceftizoxime,2TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5723.0	Standard polar	33892256
Ceftizoxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3416.9	Semi standard non polar	33892256
Ceftizoxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3026.0	Standard non polar	33892256
Ceftizoxime,2TMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	6028.9	Standard polar	33892256
Ceftizoxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3261.4	Semi standard non polar	33892256
Ceftizoxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	3015.5	Standard non polar	33892256
Ceftizoxime,3TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N[Si](C)(C)C)=N1	5241.7	Standard polar	33892256
Ceftizoxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3338.7	Semi standard non polar	33892256
Ceftizoxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3047.3	Standard non polar	33892256
Ceftizoxime,3TMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5728.7	Standard polar	33892256
Ceftizoxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3275.5	Semi standard non polar	33892256
Ceftizoxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3144.0	Standard non polar	33892256
Ceftizoxime,3TMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	5143.8	Standard polar	33892256
Ceftizoxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3247.3	Semi standard non polar	33892256
Ceftizoxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	3140.5	Standard non polar	33892256
Ceftizoxime,4TMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C)=CCS[C@H]12)[Si](C)(C)C)C1=CSC(N([Si](C)(C)C)[Si](C)(C)C)=N1	4752.2	Standard polar	33892256
Ceftizoxime,1TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N)=N1	3588.0	Semi standard non polar	33892256
Ceftizoxime,1TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3669.8	Semi standard non polar	33892256
Ceftizoxime,1TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3504.6	Semi standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3747.6	Semi standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3320.2	Standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #1	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5928.8	Standard polar	33892256
Ceftizoxime,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3568.2	Semi standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	3374.7	Standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #2	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N)=N1	5465.8	Standard polar	33892256
Ceftizoxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3649.6	Semi standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3408.0	Standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5419.0	Standard polar	33892256
Ceftizoxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3781.2	Semi standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3402.7	Standard non polar	33892256
Ceftizoxime,2TBDMS,isomer #4	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5781.1	Standard polar	33892256
Ceftizoxime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3744.4	Semi standard non polar	33892256
Ceftizoxime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	3554.2	Standard non polar	33892256
Ceftizoxime,3TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CSC(N[Si](C)(C)C(C)(C)C)=N1	5064.6	Standard polar	33892256
Ceftizoxime,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3843.0	Semi standard non polar	33892256
Ceftizoxime,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3568.7	Standard non polar	33892256
Ceftizoxime,3TBDMS,isomer #2	CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[C@H]12)C1=CSC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	5490.1	Standard polar	33892256
Ceftizoxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[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	3808.2	Semi standard non polar	33892256
Ceftizoxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[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	3690.3	Standard non polar	33892256
Ceftizoxime,3TBDMS,isomer #3	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=CCS[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	4957.0	Standard polar	33892256
Ceftizoxime,4TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[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	3914.7	Semi standard non polar	33892256
Ceftizoxime,4TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[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	3813.9	Standard non polar	33892256
Ceftizoxime,4TBDMS,isomer #1	CO/N=C(\C(=O)N([C@@H]1C(=O)N2C(C(=O)O[Si](C)(C)C(C)(C)C)=CCS[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	4690.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftizoxime GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4913000000-42786f9c3320ba883cd4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftizoxime GC-MS (1 TMS) - 70eV, Positive	splash10-00di-9411200000-8cd3c9d0af48f25309c1	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftizoxime GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftizoxime 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 - Ceftizoxime 10V, Positive-QTOF	splash10-0006-2945000000-60f610871e0522e1596c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 20V, Positive-QTOF	splash10-0007-4911000000-93791c9670a6f9a8b1dc	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 40V, Positive-QTOF	splash10-052e-9400000000-fd43a1760b518b7e5161	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 10V, Negative-QTOF	splash10-0019-0194000000-34ce0f3a6b62f87e9c6a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 20V, Negative-QTOF	splash10-0a4r-3974000000-975fd06347e2ec56d533	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 40V, Negative-QTOF	splash10-0006-9300000000-a53dfd2b405bbb20fad4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 10V, Positive-QTOF	splash10-001i-0009000000-27490ef7fb8de924c4bf	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 20V, Positive-QTOF	splash10-001i-0978000000-1e0d0fb020ca219956a4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 40V, Positive-QTOF	splash10-056r-0911000000-8ef6255a616142dc0922	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 10V, Negative-QTOF	splash10-052r-0059000000-7d77f00807f9810ba6f9	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 20V, Negative-QTOF	splash10-059l-4739000000-3738018dc53842f64ddb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftizoxime 40V, Negative-QTOF	splash10-0abd-9602000000-6f9d979ca6b7e73128aa	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Extracellular
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 DB01332	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01332	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01332

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5018818

KEGG Compound ID

C06890

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceftizoxime

METLIN ID

Not Available

PubChem Compound

6533629

PDB ID

Not Available

ChEBI ID

553473

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 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

Tsuji A: Transporter-mediated Drug Interactions. Drug Metab Pharmacokinet. 2002;17(4):253-74. [PubMed:15618677 ]

Showing metabocard for Ceftizoxime (HMDB0015427)

MOL for HMDB0015427 (Ceftizoxime)

3D MOL for HMDB0015427 (Ceftizoxime)

3D SDF for HMDB0015427 (Ceftizoxime)

3D-SDF for HMDB0015427 (Ceftizoxime)

PDB for HMDB0015427 (Ceftizoxime)

3D PDB for HMDB0015427 (Ceftizoxime)

SMILES for HMDB0015427 (Ceftizoxime)

INCHI for HMDB0015427 (Ceftizoxime)

Structure for HMDB0015427 (Ceftizoxime)

3D Structure for HMDB0015427 (Ceftizoxime)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Transporters

References