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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

HMDB0015423

Secondary Accession Numbers

HMDB15423

Metabolite Identification

Common Name

Cefonicid

Description

Cefonicid is only found in individuals that have used or taken this drug. It is a second-generation cephalosporin administered intravenously or intramuscularly. It is used for urinary tract infections, lower respiratory tract infections, and soft tissue and bone infections. [PubChem]Cefonicid, like the penicillins, is a beta-lactam antibiotic. By binding to specific penicillin-binding proteins (PBPs) located inside the bacterial cell wall, it inhibits the third and last stage of bacterial cell wall synthesis. Cell lysis is then mediated by bacterial cell wall autolytic enzymes such as autolysins.

Structure

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


  Mrv0541 04191212172D          

 36 39  0  0  1  0            999 V2000
   13.7004  -18.7316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9859  -19.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1609  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -21.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775  -20.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464  -18.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -18.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3030  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -18.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438  -19.9691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112  -21.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -20.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897  -20.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951  -21.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3971  -19.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -18.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -17.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1116  -18.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991  -18.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5241  -19.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  6  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  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
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 31 16  2  0  0  0  0
 27 16  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END

HMDB0015423
     RDKit          3D
Cefonicid
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.1272    3.3005   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    2.1801    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.8812    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.3389    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.1365    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.6732    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -0.4150    1.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.7513   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -1.1631   -1.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -1.2907   -2.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.9708   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.6311   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.2116   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -1.5936    0.5969 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3067   -2.5743   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -2.1966    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -1.0030    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -0.6007    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.4930    1.7468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    2.0702    0.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068    2.2368   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9208    1.1538   -0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.2962   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    2.4856   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.1943   -1.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3472    0.7376   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.8131   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.8064    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -1.8024    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514   -2.7702    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -2.7788   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -1.7927   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.4959   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    3.0072   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    1.9220   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    2.5605    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -0.9499    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.7700    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572    0.2478   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    0.5677    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690   -1.5941    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4980    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.8480   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    2.9598    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    3.2081   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.1922   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -0.3057   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    1.3415   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.0732    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -1.8002    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -3.5304    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -3.5496   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918   -1.8255   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  2  0
 33 35  1  0
 35  4  1  0
 12  8  1  0
 35 20  1  0
 32 27  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
 13 39  1  0
 13 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  1
 21 45  1  1
 22 46  1  0
 25 47  1  6
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END


  Mrv0541 04191212172D          

 36 39  0  0  1  0            999 V2000
   13.7004  -18.7316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9859  -19.9691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1609  -19.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1609  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7004  -21.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4148  -21.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775  -20.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4464  -18.7316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -18.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3030  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319  -19.9691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859  -18.3191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8438  -19.9691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.5112  -21.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8786  -20.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2897  -20.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5582  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6951  -21.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3971  -19.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -18.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8741  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -20.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3030  -19.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0175  -17.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1116  -18.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.8260  -18.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6991  -18.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5241  -19.4770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  6  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  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
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 31 16  2  0  0  0  0
 27 16  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  1  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015423

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

> <INCHI_KEY>
DYAIAHUQIPBDIP-AXAPSJFSSA-N

> <FORMULA>
C18H18N6O8S3

> <MOLECULAR_WEIGHT>
542.566

> <EXACT_MASS>
542.034823652

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
47.95613672504752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-2.515331525967636

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1097283803811835

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4045360489388514

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0747813505009756

> <JCHEM_POLAR_SURFACE_AREA>
204.90999999999997

> <JCHEM_REFRACTIVITY>
136.57570000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefonicid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015423
     RDKit          3D
Cefonicid
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.1272    3.3005   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    2.1801    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.8812    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.3389    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.1365    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.6732    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -0.4150    1.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.7513   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -1.1631   -1.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -1.2907   -2.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.9708   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.6311   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.2116   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -1.5936    0.5969 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3067   -2.5743   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -2.1966    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -1.0030    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -0.6007    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.4930    1.7468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    2.0702    0.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068    2.2368   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9208    1.1538   -0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.2962   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    2.4856   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.1943   -1.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3472    0.7376   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.8131   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.8064    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -1.8024    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514   -2.7702    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -2.7788   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -1.7927   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.4959   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    3.0072   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    1.9220   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    2.5605    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -0.9499    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.7700    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572    0.2478   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    0.5677    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690   -1.5941    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4980    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.8480   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    2.9598    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    3.2081   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.1922   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -0.3057   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    1.3415   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.0732    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -1.8002    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -3.5304    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -3.5496   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918   -1.8255   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  2  0
 33 35  1  0
 35  4  1  0
 12  8  1  0
 35 20  1  0
 32 27  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
 13 39  1  0
 13 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  1
 21 45  1  1
 22 46  1  0
 25 47  1  6
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END

HEADER    PROTEIN                                 19-APR-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-12         0                                  
HETATM    1  S   UNK     0      25.574 -34.966   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      24.240 -35.736   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      24.240 -37.276   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      25.574 -38.046   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.908 -37.276   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.908 -35.736   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.700 -35.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.700 -37.276   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.574 -39.586   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      24.240 -40.356   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      26.908 -40.356   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      21.611 -38.365   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      21.367 -34.966   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.033 -35.736   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.699 -34.966   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.366 -35.736   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.033 -37.276   0.000  0.00  0.00           O+0
HETATM   18  H   UNK     0      24.240 -34.196   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      28.241 -38.046   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0      29.575 -37.276   0.000  0.00  0.00           S+0
HETATM   21  N   UNK     0      32.688 -39.790   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      33.373 -38.412   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      32.274 -37.333   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      30.909 -38.046   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      31.164 -39.564   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      32.475 -35.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.032 -34.966   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.698 -35.736   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.698 -37.276   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.032 -38.046   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.366 -37.276   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.699 -33.426   0.000  0.00  0.00           O+0
HETATM   33  S   UNK     0      33.808 -35.023   0.000  0.00  0.00           S+0
HETATM   34  O   UNK     0      35.142 -34.253   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      33.038 -33.690   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      34.578 -36.357   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7   18                                             
CONECT    3    2    4    8                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    1                                                       
CONECT    7    2    8   13                                                  
CONECT    8    3    7   12                                                  
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   31   27                                                  
CONECT   17   14                                                            
CONECT   18    2                                                            
CONECT   19    5   20                                                       
CONECT   20   19   24                                                       
CONECT   21   22   25                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   20   23   25                                                  
CONECT   25   24   21                                                       
CONECT   26   23   33                                                       
CONECT   27   16   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   16   30                                                       
CONECT   32   15                                                            
CONECT   33   26   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0015423
HETATM    1  O1  UNL     1       2.127   3.301  -0.570  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.301   2.180   0.025  1.00  0.00           C  
HETATM    3  O2  UNL     1       3.580   1.881   0.391  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.142   1.339   0.266  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.207   0.137   0.793  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.286  -0.673   1.250  1.00  0.00           C  
HETATM    7  S1  UNL     1       3.998  -0.415   1.062  1.00  0.00           S  
HETATM    8  C5  UNL     1       4.610  -0.751  -0.596  1.00  0.00           C  
HETATM    9  N1  UNL     1       3.851  -1.163  -1.616  1.00  0.00           N  
HETATM   10  N2  UNL     1       4.679  -1.291  -2.642  1.00  0.00           N  
HETATM   11  N3  UNL     1       5.906  -0.971  -2.276  1.00  0.00           N  
HETATM   12  N4  UNL     1       5.882  -0.631  -1.000  1.00  0.00           N  
HETATM   13  C6  UNL     1       7.000  -0.212  -0.192  1.00  0.00           C  
HETATM   14  S2  UNL     1       7.789  -1.594   0.597  1.00  0.00           S  
HETATM   15  O3  UNL     1       8.307  -2.574  -0.385  1.00  0.00           O  
HETATM   16  O4  UNL     1       6.797  -2.197   1.547  1.00  0.00           O  
HETATM   17  O5  UNL     1       9.076  -1.003   1.514  1.00  0.00           O  
HETATM   18  C7  UNL     1      -0.170  -0.601   0.881  1.00  0.00           C  
HETATM   19  S3  UNL     1      -1.325   0.493   1.747  1.00  0.00           S  
HETATM   20  C8  UNL     1      -1.222   2.070   0.863  1.00  0.00           C  
HETATM   21  C9  UNL     1      -2.107   2.237  -0.328  1.00  0.00           C  
HETATM   22  N5  UNL     1      -2.921   1.154  -0.753  1.00  0.00           N  
HETATM   23  C10 UNL     1      -4.286   1.296  -1.172  1.00  0.00           C  
HETATM   24  O6  UNL     1      -4.732   2.486  -1.138  1.00  0.00           O  
HETATM   25  C11 UNL     1      -5.135   0.194  -1.612  1.00  0.00           C  
HETATM   26  O7  UNL     1      -6.347   0.738  -2.100  1.00  0.00           O  
HETATM   27  C12 UNL     1      -5.460  -0.813  -0.597  1.00  0.00           C  
HETATM   28  C13 UNL     1      -4.860  -0.806   0.638  1.00  0.00           C  
HETATM   29  C14 UNL     1      -5.223  -1.802   1.534  1.00  0.00           C  
HETATM   30  C15 UNL     1      -6.151  -2.770   1.214  1.00  0.00           C  
HETATM   31  C16 UNL     1      -6.755  -2.779  -0.023  1.00  0.00           C  
HETATM   32  C17 UNL     1      -6.399  -1.793  -0.918  1.00  0.00           C  
HETATM   33  C18 UNL     1      -0.891   2.496  -1.145  1.00  0.00           C  
HETATM   34  O8  UNL     1      -0.706   3.007  -2.269  1.00  0.00           O  
HETATM   35  N6  UNL     1      -0.141   1.922  -0.094  1.00  0.00           N  
HETATM   36  H1  UNL     1       4.261   2.561   0.716  1.00  0.00           H  
HETATM   37  H2  UNL     1       2.075  -0.950   2.380  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.100  -1.770   0.837  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.757   0.248  -0.887  1.00  0.00           H  
HETATM   40  H5  UNL     1       6.737   0.568   0.540  1.00  0.00           H  
HETATM   41  H6  UNL     1       9.169  -1.594   2.302  1.00  0.00           H  
HETATM   42  H7  UNL     1      -0.006  -1.498   1.490  1.00  0.00           H  
HETATM   43  H8  UNL     1      -0.468  -0.848  -0.145  1.00  0.00           H  
HETATM   44  H9  UNL     1      -1.176   2.960   1.532  1.00  0.00           H  
HETATM   45  H10 UNL     1      -2.680   3.208  -0.278  1.00  0.00           H  
HETATM   46  H11 UNL     1      -2.526   0.192  -0.776  1.00  0.00           H  
HETATM   47  H12 UNL     1      -4.600  -0.306  -2.473  1.00  0.00           H  
HETATM   48  H13 UNL     1      -6.676   1.342  -1.381  1.00  0.00           H  
HETATM   49  H14 UNL     1      -4.132  -0.073   0.947  1.00  0.00           H  
HETATM   50  H15 UNL     1      -4.753  -1.800   2.507  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.403  -3.530   1.953  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.491  -3.550  -0.272  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.892  -1.825  -1.886  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   36
CONECT    4    5    5   35
CONECT    5    6   18
CONECT    6    7   37   38
CONECT    7    8
CONECT    8    9    9   12
CONECT    9   10
CONECT   10   11   11
CONECT   11   12
CONECT   12   13
CONECT   13   14   39   40
CONECT   14   15   15   16   16
CONECT   14   17
CONECT   17   41
CONECT   18   19   42   43
CONECT   19   20
CONECT   20   21   35   44
CONECT   21   22   33   45
CONECT   22   23   46
CONECT   23   24   24   25
CONECT   25   26   27   47
CONECT   26   48
CONECT   27   28   28   32
CONECT   28   29   49
CONECT   29   30   30   50
CONECT   30   31   51
CONECT   31   32   32   52
CONECT   32   53
CONECT   33   34   34   35
END

HMDB0015423
     RDKit          3D
Cefonicid
 53 56  0  0  0  0  0  0  0  0999 V2000
    2.1272    3.3005   -0.5699 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    2.1801    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795    1.8812    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418    1.3389    0.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    0.1365    0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -0.6732    1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9981   -0.4150    1.0621 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.7513   -0.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8515   -1.1631   -1.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -1.2907   -2.6422 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065   -0.9708   -2.2764 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.6311   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -0.2116   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7886   -1.5936    0.5969 S   0  0  0  0  0  6  0  0  0  0  0  0
    8.3067   -2.5743   -0.3853 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -2.1966    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755   -1.0030    1.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1703   -0.6007    0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250    0.4930    1.7468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218    2.0702    0.8631 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1068    2.2368   -0.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9208    1.1538   -0.7532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2857    1.2962   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321    2.4856   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    0.1943   -1.6123 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3472    0.7376   -2.0996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4602   -0.8131   -0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597   -0.8064    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234   -1.8024    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514   -2.7702    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7552   -2.7788   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986   -1.7927   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.4959   -1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    3.0072   -2.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    1.9220   -0.0941 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2609    2.5605    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753   -0.9499    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -1.7700    0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572    0.2478   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7371    0.5677    0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1690   -1.5941    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059   -1.4980    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4682   -0.8480   -0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1755    2.9598    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6802    3.2081   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5260    0.1922   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6003   -0.3057   -2.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6763    1.3415   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325   -0.0732    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7526   -1.8002    2.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034   -3.5304    1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4914   -3.5496   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8918   -1.8255   -1.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  2  0
 14 17  1  0
  5 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 21 33  1  0
 33 34  2  0
 33 35  1  0
 35  4  1  0
 12  8  1  0
 35 20  1  0
 32 27  1  0
  3 36  1  0
  6 37  1  0
  6 38  1  0
 13 39  1  0
 13 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  1
 21 45  1  1
 22 46  1  0
 25 47  1  6
 26 48  1  0
 28 49  1  0
 29 50  1  0
 30 51  1  0
 31 52  1  0
 32 53  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	ChEBI
Cefonicido	ChEBI
Cefonicidum	ChEBI
Monocef	Kegg
(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulphomethyl)-1H-tetrazol-5-yl]sulphanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate	Generator
(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulphomethyl)-1H-tetrazol-5-yl]sulphanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid	Generator
Cefonicid, sodium	HMDB
SK And F 75073	HMDB
Cefonicid monosodium	HMDB
Monocid	HMDB
SK And F75073	HMDB
Sodium cefonicid	HMDB
SK And F-75073	HMDB
Cefonicid disodium salt	HMDB
Cefonicid monosodium salt	HMDB

Chemical Formula

C₁₈H₁₈N₆O₈S₃

Average Molecular Weight

542.566

Monoisotopic Molecular Weight

542.034823652

IUPAC Name

(6R,7R)-7-[(2R)-2-hydroxy-2-phenylacetamido]-8-oxo-3-({[1-(sulfomethyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

cefonicid

CAS Registry Number

61270-58-4

SMILES

[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C18H18N6O8S3/c25-13(9-4-2-1-3-5-9)14(26)19-11-15(27)24-12(17(28)29)10(6-33-16(11)24)7-34-18-20-21-22-23(18)8-35(30,31)32/h1-5,11,13,16,25H,6-8H2,(H,19,26)(H,28,29)(H,30,31,32)/t11-,13-,16-/m1/s1

InChI Key

DYAIAHUQIPBDIP-AXAPSJFSSA-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
Phenylacetamide
Aryl thioether
Alkylarylthioether
Meta-thiazine
Monocyclic benzene moiety
Benzenoid
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Tertiary carboxylic acid amide
Tetrazole
Heteroaromatic compound
Alkanesulfonic acid
Carboxamide group
Azetidine
Secondary alcohol
Secondary carboxylic acid amide
Dialkylthioether
Azacycle
Sulfenyl compound
Hemithioaminal
Thioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Aromatic alcohol
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:3491 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015423)
Membrane (HMDB: HMDB0015423)

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	0.9 g/L	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.9 g/L	ALOGPS
logP	-0.71	ALOGPS
logP	-2.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	204.91 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	136.58 m³·mol⁻¹	ChemAxon
Polarizability	47.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	217.395	31661259
DarkChem	[M-H]-	203.693	31661259
DeepCCS	[M-2H]-	237.113	30932474
DeepCCS	[M+Na]+	212.988	30932474
AllCCS	[M+H]+	211.2	32859911
AllCCS	[M+H-H2O]+	209.8	32859911
AllCCS	[M+NH4]+	212.5	32859911
AllCCS	[M+Na]+	212.9	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	199.8	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefonicid	[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	6271.6	Standard polar	33892256
Cefonicid	[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	2916.5	Standard non polar	33892256
Cefonicid	[H][C@]12SCC(CSC3=NN=NN3CS(O)(=O)=O)=C(N1C(=O)[C@H]2NC(=O)[C@H](O)C1=CC=CC=C1)C(O)=O	4740.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefonicid,1TMS,isomer #1	C[Si](C)(C)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O)CS[C@H]12)C1=CC=CC=C1	4478.4	Semi standard non polar	33892256
Cefonicid,1TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)C3=CC=CC=C3)C(=O)N12	4464.2	Semi standard non polar	33892256
Cefonicid,1TMS,isomer #3	C[Si](C)(C)OS(=O)(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)C3=CC=CC=C3)[C@H]2SC1	4563.2	Semi standard non polar	33892256
Cefonicid,1TMS,isomer #4	C[Si](C)(C)N(C(=O)[C@H](O)C1=CC=CC=C1)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O)CS[C@H]12	4383.0	Semi standard non polar	33892256
Cefonicid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)C(=O)N12	4355.7	Semi standard non polar	33892256
Cefonicid,2TMS,isomer #2	C[Si](C)(C)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C)CS[C@H]12)C1=CC=CC=C1	4419.1	Semi standard non polar	33892256
Cefonicid,2TMS,isomer #3	C[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O)CS[C@H]12)[Si](C)(C)C)C1=CC=CC=C1	4288.9	Semi standard non polar	33892256
Cefonicid,2TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O)C3=CC=CC=C3)C(=O)N12	4413.0	Semi standard non polar	33892256
Cefonicid,2TMS,isomer #5	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4267.2	Semi standard non polar	33892256
Cefonicid,2TMS,isomer #6	C[Si](C)(C)OS(=O)(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C)[C@H]2SC1	4304.5	Semi standard non polar	33892256
Cefonicid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)C(=O)N12	4365.3	Semi standard non polar	33892256
Cefonicid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)C(=O)N12	4370.4	Standard non polar	33892256
Cefonicid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)C(=O)N12	6694.7	Standard polar	33892256
Cefonicid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4249.8	Semi standard non polar	33892256
Cefonicid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4053.6	Standard non polar	33892256
Cefonicid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	6529.3	Standard polar	33892256
Cefonicid,3TMS,isomer #3	C[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CC=C1	4278.0	Semi standard non polar	33892256
Cefonicid,3TMS,isomer #3	C[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CC=C1	4432.9	Standard non polar	33892256
Cefonicid,3TMS,isomer #3	C[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C)CS[C@H]12)[Si](C)(C)C)C1=CC=CC=C1	6475.4	Standard polar	33892256
Cefonicid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4263.9	Semi standard non polar	33892256
Cefonicid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4458.6	Standard non polar	33892256
Cefonicid,3TMS,isomer #4	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	6705.1	Standard polar	33892256
Cefonicid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4265.4	Semi standard non polar	33892256
Cefonicid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	4519.8	Standard non polar	33892256
Cefonicid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C)C3=CC=CC=C3)[Si](C)(C)C)C(=O)N12	6131.6	Standard polar	33892256
Cefonicid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O)CS[C@H]12)C1=CC=CC=C1	4661.7	Semi standard non polar	33892256
Cefonicid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)C3=CC=CC=C3)C(=O)N12	4661.6	Semi standard non polar	33892256
Cefonicid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)C3=CC=CC=C3)[C@H]2SC1	4715.2	Semi standard non polar	33892256
Cefonicid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=O)[C@H](O)C1=CC=CC=C1)[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O)CS[C@H]12	4576.5	Semi standard non polar	33892256
Cefonicid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N12	4732.6	Semi standard non polar	33892256
Cefonicid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)C1=CC=CC=C1	4744.9	Semi standard non polar	33892256
Cefonicid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4663.1	Semi standard non polar	33892256
Cefonicid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O)C3=CC=CC=C3)C(=O)N12	4760.5	Semi standard non polar	33892256
Cefonicid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4653.0	Semi standard non polar	33892256
Cefonicid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OS(=O)(=O)CN1N=NN=C1SCC1=C(C(=O)O)N2C(=O)[C@@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)[C@H]2SC1	4645.3	Semi standard non polar	33892256
Cefonicid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N12	4859.1	Semi standard non polar	33892256
Cefonicid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N12	5093.6	Standard non polar	33892256
Cefonicid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)C(=O)N12	6570.2	Standard polar	33892256
Cefonicid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4773.4	Semi standard non polar	33892256
Cefonicid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4688.7	Standard non polar	33892256
Cefonicid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O)CS[C@@H]2[C@H](N(C(=O)[C@H](O[Si](C)(C)C(C)(C)C)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	6443.4	Standard polar	33892256
Cefonicid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	4766.5	Semi standard non polar	33892256
Cefonicid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	5163.1	Standard non polar	33892256
Cefonicid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](C(=O)N([C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=NN=NN3CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@H]12)[Si](C)(C)C(C)(C)C)C1=CC=CC=C1	6360.8	Standard polar	33892256
Cefonicid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	4778.1	Semi standard non polar	33892256
Cefonicid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	5163.1	Standard non polar	33892256
Cefonicid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C1=C(CSC2=NN=NN2CS(=O)(=O)O[Si](C)(C)C(C)(C)C)CS[C@@H]2[C@H](N(C(=O)[C@H](O)C3=CC=CC=C3)[Si](C)(C)C(C)(C)C)C(=O)N12	6556.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2900000000-0f023e45b6dcbb96b8f8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-1900000000-e57acd704a67de65d6f4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefonicid GC-MS ("Cefonicid,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Cefonicid 10V, Positive-QTOF	splash10-0a4l-3639630000-edb94fec4c8e3c3c9ef2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 20V, Positive-QTOF	splash10-0a4i-3819200000-ae0e6f76ccc46cab6717	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 40V, Positive-QTOF	splash10-00di-1391000000-37a6bd3ea2eff1784726	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 10V, Negative-QTOF	splash10-0006-1900210000-a96fc252446e5aec5fe3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 20V, Negative-QTOF	splash10-001u-5910000000-f6c5668ade25379c3cd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 40V, Negative-QTOF	splash10-054o-9511000000-e177544f8b846bb0801b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 10V, Positive-QTOF	splash10-002f-0106090000-927559d70ec868f83a52	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 20V, Positive-QTOF	splash10-0fc0-1609540000-f840e0bd348e7a62c4dc	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 40V, Positive-QTOF	splash10-000w-7796400000-1b7baf530da5f07427a4	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 10V, Negative-QTOF	splash10-0a4i-0200090000-4f5d5c4250ca75bbebae	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 20V, Negative-QTOF	splash10-0006-4709550000-71a0f5eb7f986a18a19a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefonicid 40V, Negative-QTOF	splash10-014i-3900000000-0fcb87d12a6574832b29	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 DB01328	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01328	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01328

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

39734

KEGG Compound ID

C06882

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefonicid

METLIN ID

Not Available

PubChem Compound

43594

PDB ID

Not Available

ChEBI ID

3491

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

Showing metabocard for Cefonicid (HMDB0015423)

MOL for HMDB0015423 (Cefonicid)

3D MOL for HMDB0015423 (Cefonicid)

3D SDF for HMDB0015423 (Cefonicid)

3D-SDF for HMDB0015423 (Cefonicid)

PDB for HMDB0015423 (Cefonicid)

3D PDB for HMDB0015423 (Cefonicid)

SMILES for HMDB0015423 (Cefonicid)

INCHI for HMDB0015423 (Cefonicid)

Structure for HMDB0015423 (Cefonicid)

3D Structure for HMDB0015423 (Cefonicid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra