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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:38:35 UTC

Update Date

2021-09-26 23:00:51 UTC

HMDB ID

HMDB0249781

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ceftezole

Description

Ceftezole belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on Ceftezole. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ceftezole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ceftezole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112108382D          

 28 31  0  0  0  0            999 V2000
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    3.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -0.2570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
M  END

HMDB0249781
     RDKit          3D
Ceftezole
 40 43  0  0  0  0  0  0  0  0999 V2000
    4.2019    0.0494    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -0.0159   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.1214   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.3169   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.6031    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    0.0497    1.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    1.3488    1.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.4972    0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.2194   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.3540   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.5301   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.7209   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.6662   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.5686   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.3875   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.4916   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.1689   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.1620    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.4072    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.2399   -0.6510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.3372   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454   -0.2209    0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4340    0.3395    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    1.4862    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    1.7465   -0.4389 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.8268    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7441    0.3435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.5186   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.7658   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.9965   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -1.6724    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.2700   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.2919    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -3.0436   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.1496    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    1.5692    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005    2.0608    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.5749    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    0.0500    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.8783   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
  8  4  1  0
 28 10  1  0
 28 13  1  0
 25 21  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 24 37  1  0
 26 38  1  0
 26 39  1  0
 28 40  1  0
M  END


  Mrv1652309112108382D          

 28 31  0  0  0  0            999 V2000
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148    2.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283    1.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    2.5407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1907    1.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0146    1.8136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    2.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5362    3.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    0.9760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2628    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3490   -0.2570    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249781

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(CSC2=NN=CS2)CSC2C(NC(=O)CN3C=NN=N3)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)

> <INCHI_KEY>
DZMVCVMFETWNIU-UHFFFAOYSA-N

> <FORMULA>
C13H12N8O4S3

> <MOLECULAR_WEIGHT>
440.47

> <EXACT_MASS>
440.01436442

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25475953616049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.6424748216666658

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.809828322529794

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8817599534562848

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3582832573125302

> <JCHEM_POLAR_SURFACE_AREA>
156.08999999999997

> <JCHEM_REFRACTIVITY>
115.41549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftezole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249781
     RDKit          3D
Ceftezole
 40 43  0  0  0  0  0  0  0  0999 V2000
    4.2019    0.0494    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -0.0159   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.1214   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.3169   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.6031    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    0.0497    1.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    1.3488    1.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.4972    0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.2194   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.3540   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.5301   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.7209   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.6662   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.5686   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.3875   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.4916   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.1689   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.1620    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.4072    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.2399   -0.6510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.3372   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454   -0.2209    0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4340    0.3395    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    1.4862    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    1.7465   -0.4389 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.8268    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7441    0.3435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.5186   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.7658   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.9965   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -1.6724    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.2700   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.2919    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -3.0436   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.1496    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    1.5692    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005    2.0608    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.5749    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    0.0500    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.8783   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
  8  4  1  0
 28 10  1  0
 28 13  1  0
 25 21  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 24 37  1  0
 26 38  1  0
 26 39  1  0
 28 40  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       5.823   3.362   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.823   1.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.489   1.052   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       3.156   1.822   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.156   3.362   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       4.489   4.132   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       1.616   3.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.616   1.822   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.527   0.733   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.527   4.451   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.961   4.052   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.360   2.565   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.050   5.141   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -3.537   4.743   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -4.089   3.305   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -5.627   3.385   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      -6.026   4.873   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -4.734   5.712   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.489  -0.488   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.156  -1.258   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.823  -1.258   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.157   1.052   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       8.490   1.822   0.000  0.00  0.00           S+0
HETATM   24  C   UNK     0       9.824   1.052   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      11.231   1.678   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      12.261   0.534   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      11.491  -0.800   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       9.985  -0.480   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   10                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19    3   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    2   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0249781
HETATM    1  O1  UNL     1       4.202   0.049   1.030  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.166  -0.016  -0.220  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.425   0.121  -0.983  1.00  0.00           C  
HETATM    4  N1  UNL     1       6.513   0.317  -0.056  1.00  0.00           N  
HETATM    5  C3  UNL     1       7.278  -0.603   0.523  1.00  0.00           C  
HETATM    6  N2  UNL     1       8.159   0.050   1.307  1.00  0.00           N  
HETATM    7  N3  UNL     1       7.948   1.349   1.218  1.00  0.00           N  
HETATM    8  N4  UNL     1       6.937   1.497   0.380  1.00  0.00           N  
HETATM    9  N5  UNL     1       2.923  -0.219  -0.870  1.00  0.00           N  
HETATM   10  C4  UNL     1       1.691  -0.354  -0.128  1.00  0.00           C  
HETATM   11  C5  UNL     1       0.909  -1.530  -0.649  1.00  0.00           C  
HETATM   12  O2  UNL     1       1.182  -2.721  -0.906  1.00  0.00           O  
HETATM   13  N6  UNL     1      -0.203  -0.666  -0.696  1.00  0.00           N  
HETATM   14  C6  UNL     1      -1.650  -0.569  -0.700  1.00  0.00           C  
HETATM   15  C7  UNL     1      -2.295  -1.388  -1.707  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.502  -1.492  -1.848  1.00  0.00           O  
HETATM   17  O4  UNL     1      -1.569  -2.169  -2.647  1.00  0.00           O  
HETATM   18  C8  UNL     1      -2.273   0.162   0.196  1.00  0.00           C  
HETATM   19  C9  UNL     1      -3.685   0.407   0.373  1.00  0.00           C  
HETATM   20  S1  UNL     1      -4.955  -0.240  -0.651  1.00  0.00           S  
HETATM   21  C10 UNL     1      -6.541   0.337  -0.039  1.00  0.00           C  
HETATM   22  N7  UNL     1      -7.345  -0.221   0.860  1.00  0.00           N  
HETATM   23  N8  UNL     1      -8.434   0.340   1.167  1.00  0.00           N  
HETATM   24  C11 UNL     1      -8.778   1.486   0.593  1.00  0.00           C  
HETATM   25  S2  UNL     1      -7.442   1.746  -0.439  1.00  0.00           S  
HETATM   26  C12 UNL     1      -1.361   0.827   1.276  1.00  0.00           C  
HETATM   27  S3  UNL     1      -0.103   1.744   0.343  1.00  0.00           S  
HETATM   28  C13 UNL     1       0.624   0.519  -0.765  1.00  0.00           C  
HETATM   29  H1  UNL     1       5.577  -0.766  -1.632  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.400   0.996  -1.671  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.238  -1.672   0.416  1.00  0.00           H  
HETATM   32  H4  UNL     1       2.919  -0.270  -1.905  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.773  -0.292   0.955  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.174  -3.044  -2.284  1.00  0.00           H  
HETATM   35  H7  UNL     1      -3.916   0.150   1.480  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.855   1.569   0.464  1.00  0.00           H  
HETATM   37  H9  UNL     1      -9.700   2.061   0.784  1.00  0.00           H  
HETATM   38  H10 UNL     1      -1.998   1.575   1.770  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.953   0.050   1.925  1.00  0.00           H  
HETATM   40  H12 UNL     1       0.869   0.878  -1.770  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    9
CONECT    3    4   29   30
CONECT    4    5    8
CONECT    5    6    6   31
CONECT    6    7
CONECT    7    8    8
CONECT    9   10   32
CONECT   10   11   28   33
CONECT   11   12   12   13
CONECT   13   14   28
CONECT   14   15   18   18
CONECT   15   16   16   17
CONECT   17   34
CONECT   18   19   26
CONECT   19   20   35   36
CONECT   20   21
CONECT   21   22   22   25
CONECT   22   23
CONECT   23   24   24
CONECT   24   25   37
CONECT   26   27   38   39
CONECT   27   28
CONECT   28   40
END

HMDB0249781
     RDKit          3D
Ceftezole
 40 43  0  0  0  0  0  0  0  0999 V2000
    4.2019    0.0494    1.0302 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1664   -0.0159   -0.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249    0.1214   -0.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5130    0.3169   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   -0.6031    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1590    0.0497    1.3071 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479    1.3488    1.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    1.4972    0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -0.2194   -0.8701 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6909   -0.3540   -0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -1.5301   -0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817   -2.7209   -0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -0.6662   -0.6959 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.5686   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.3875   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5023   -1.4916   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -2.1689   -2.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.1620    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.4072    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553   -0.2399   -0.6510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5410    0.3372   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3454   -0.2209    0.8605 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4340    0.3395    1.1672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7780    1.4862    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4418    1.7465   -0.4389 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608    0.8268    1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026    1.7441    0.3435 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240    0.5186   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -0.7658   -1.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.9965   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376   -1.6724    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188   -0.2700   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7735   -0.2919    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -3.0436   -2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9163    0.1496    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8553    1.5692    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005    2.0608    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.5749    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533    0.0500    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    0.8783   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  2  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 14 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  1  0
  8  4  1  0
 28 10  1  0
 28 13  1  0
 25 21  1  0
  3 29  1  0
  3 30  1  0
  5 31  1  0
  9 32  1  0
 10 33  1  0
 17 34  1  0
 19 35  1  0
 19 36  1  0
 24 37  1  0
 26 38  1  0
 26 39  1  0
 28 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂N₈O₄S₃

Average Molecular Weight

440.47

Monoisotopic Molecular Weight

440.01436442

IUPAC Name

8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

ceftezole

CAS Registry Number

Not Available

SMILES

OC(=O)C1=C(CSC2=NN=CS2)CSC2C(NC(=O)CN3C=NN=N3)C(=O)N12

InChI Identifier

InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)

InChI Key

DZMVCVMFETWNIU-UHFFFAOYSA-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
Aryl thioether
Alkylarylthioether
Meta-thiazine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Tetrazole
Thiadiazole
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249781)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.99	ALOGPS
logP	-1.6	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-0.36	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	156.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	115.42 m³·mol⁻¹	ChemAxon
Polarizability	40.25 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-2H]-	214.588	30932474
DeepCCS	[M+Na]+	189.815	30932474
AllCCS	[M+H]+	191.8	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	193.7	32859911
AllCCS	[M+Na]+	194.3	32859911
AllCCS	[M-H]-	181.3	32859911
AllCCS	[M+Na-2H]-	181.1	32859911
AllCCS	[M+HCOO]-	181.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.8242 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1589.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	226.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	79.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	154.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	57.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	266.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	417.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	393.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	706.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	278.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1353.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	256.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	250.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	494.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	217.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	262.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftezole	OC(=O)C1=C(CSC2=NN=CS2)CSC2C(NC(=O)CN3C=NN=N3)C(=O)N12	5033.9	Standard polar	33892256
Ceftezole	OC(=O)C1=C(CSC2=NN=CS2)CSC2C(NC(=O)CN3C=NN=N3)C(=O)N12	3208.2	Standard non polar	33892256
Ceftezole	OC(=O)C1=C(CSC2=NN=CS2)CSC2C(NC(=O)CN3C=NN=N3)C(=O)N12	4082.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ceftezole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=CS2)CSC2C(N(C(=O)CN3C=NN=N3)[Si](C)(C)C)C(=O)N12	3927.9	Semi standard non polar	33892256
Ceftezole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=CS2)CSC2C(N(C(=O)CN3C=NN=N3)[Si](C)(C)C)C(=O)N12	3400.1	Standard non polar	33892256
Ceftezole,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=CS2)CSC2C(N(C(=O)CN3C=NN=N3)[Si](C)(C)C)C(=O)N12	6351.7	Standard polar	33892256
Ceftezole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=CS2)CSC2C(N(C(=O)CN3C=NN=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	4313.1	Semi standard non polar	33892256
Ceftezole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=CS2)CSC2C(N(C(=O)CN3C=NN=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	3771.9	Standard non polar	33892256
Ceftezole,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=CS2)CSC2C(N(C(=O)CN3C=NN=N3)[Si](C)(C)C(C)(C)C)C(=O)N12	6286.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftezole GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9804200000-854ea29eb8e43887c7f4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftezole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftezole GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftezole GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftezole GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftezole GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - Ceftezole 10V, Positive-QTOF	splash10-0006-0003900000-bd6ee2b25e0a6fa69a55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftezole 20V, Positive-QTOF	splash10-03xs-1315900000-d8331ace87a663ecf864	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftezole 40V, Positive-QTOF	splash10-00ei-7439100000-d24103744d516f8f28ea	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftezole 10V, Negative-QTOF	splash10-029i-1900400000-4554c0a5b26f408526ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftezole 20V, Negative-QTOF	splash10-0a4i-9300200000-616a8be13a82e556d1dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftezole 40V, Negative-QTOF	splash10-014i-8900000000-8e1970690e3c8a3abb6f	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00002432

Chemspider ID

2553

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

CTZ

METLIN ID

Not Available

PubChem Compound

2653

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ceftezole (HMDB0249781)

MOL for HMDB0249781 (Ceftezole)

3D MOL for HMDB0249781 (Ceftezole)

3D SDF for HMDB0249781 (Ceftezole)

3D-SDF for HMDB0249781 (Ceftezole)

PDB for HMDB0249781 (Ceftezole)

3D PDB for HMDB0249781 (Ceftezole)

SMILES for HMDB0249781 (Ceftezole)

INCHI for HMDB0249781 (Ceftezole)

Structure for HMDB0249781 (Ceftezole)

3D Structure for HMDB0249781 (Ceftezole)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra