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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-06-15 17:05:30 UTC

Update Date

2021-09-14 15:48:04 UTC

HMDB ID

HMDB0060581

Secondary Accession Numbers

HMDB60581

Metabolite Identification

Common Name

Ceftaroline

Description

Ceftaroline is a metabolite of ceftaroline fosamil. Ceftaroline fosamil, brand name Teflaro, is an advanced-generation cephalosporin antibiotic. It is active against methicillin-resistant Staphylococcus aureus (MRSA) and Gram-positive bacteria. It retains the activity of later-generation cephalosporins having broad-spectrum activity against Gram-negative bacteria. It is currently being investigated for community-acquired pneumonia and complicated skin and skin structure infection. (Wikipedia )

Structure

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


  Mrv0541 06151310052D          

 43 47  0  0  0  0            999 V2000
   -2.1086    1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1595    0.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9799    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8306    2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6745    1.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8528   -2.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  4  2  0  0  0  0
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 38  3  1  0  0  0  0
 38 26  1  0  0  0  0
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 42 12  1  0  0  0  0
 42 22  1  0  0  0  0
 43 21  1  0  0  0  0
 43 28  1  0  0  0  0
M  CHG  1  29   1
M  END

HMDB0060581
     RDKit          3D
Ceftaroline
 65 69  0  0  0  0  0  0  0  0999 V2000
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    3.0466    1.4155   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.5602   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.7761    0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9160   -3.7447   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1362    2.6390    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4219    3.0197    1.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
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 33 62  1  1
 40 63  1  0
 41 64  1  0
 43 65  1  0
M  CHG  1  25   1
M  END


  Mrv0541 06151310052D          

 43 47  0  0  0  0            999 V2000
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 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 23 11  1  0  0  0  0
 23 22  2  0  0  0  0
 14 24  1  6  0  0  0
 24 17  2  0  0  0  0
 25 16  2  0  0  0  0
 25 21  1  0  0  0  0
 26 13  2  0  0  0  0
 27 21  2  0  0  0  0
 28 16  1  0  0  0  0
 29  2  1  0  0  0  0
 29  6  2  0  0  0  0
 29  7  1  0  0  0  0
 30 15  1  0  0  0  0
 30 18  1  0  0  0  0
 19 30  1  6  0  0  0
 17 31  1  4  0  0  0
 32 18  2  0  0  0  0
 33 20  2  0  0  0  0
 34 20  1  0  0  0  0
 38  3  1  0  0  0  0
 38 26  1  0  0  0  0
 27 39  1  4  0  0  0
 39 35  1  0  0  0  0
 39 36  1  0  0  0  0
 39 37  2  0  0  0  0
 40  9  1  0  0  0  0
 40 19  1  0  0  0  0
 41  8  1  0  0  0  0
 41 22  1  0  0  0  0
 42 12  1  0  0  0  0
 42 22  1  0  0  0  0
 43 21  1  0  0  0  0
 43 28  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_ID>
HMDB0060581

> <DATABASE_NAME>
hmdb

> <SMILES>
CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1

> <INCHI_KEY>
ZCCUWMICIWSJIX-NQJJCJBVSA-O

> <FORMULA>
C22H22N8O8PS4

> <MOLECULAR_WEIGHT>
685.693

> <EXACT_MASS>
685.018103992

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
65.2013254727923

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-(ethoxyimino)-1-hydroxy-2-[5-(phosphonoimino)-2,5-dihydro-1,2,4-thiadiazol-3-yl]ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-2.7236729366530574

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.940617262078306

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.309188253811385

> <JCHEM_PKA_STRONGEST_BASIC>
0.31365610157872814

> <JCHEM_POLAR_SURFACE_AREA>
222.83999999999995

> <JCHEM_REFRACTIVITY>
172.65779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-(ethoxyimino)-1-hydroxy-2-[5-(phosphonoimino)-2H-1,2,4-thiadiazol-3-yl]ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060581
     RDKit          3D
Ceftaroline
 65 69  0  0  0  0  0  0  0  0999 V2000
    7.4960   -2.7930   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -2.6016   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -2.0801    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -0.8750    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    0.1629    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    0.2662   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.4155   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.5602   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.7761    0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9827   -2.6129   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -3.7447   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.6228    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.9556   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.7494   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.2760   -1.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -3.1581   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    0.3394   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    1.1739   -1.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.4441   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    0.6715   -0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    0.1321    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.4087    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    0.1306    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9425    0.3882    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3721    0.8865   -0.2110 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.7726    1.1740   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5067    1.1548   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910    0.9122   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.7029    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6437    1.1907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.2035    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    0.3993    1.4923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -1.3805    1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3045    1.4728    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    1.5435    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    2.6390    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4219    3.0197    1.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210    1.9042    0.2492 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4525    0.5324    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    2.4911    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    1.9028   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    3.5701    1.4798 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    2.4860    0.9709 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -3.5061   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -2.8945    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -1.7505   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.9584   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -3.6599   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.2092   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -2.1779    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -3.6867   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2400   -0.2833    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6531    0.1600    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1967    0.9015   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3321    0.6181    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9402    2.2707   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8449    1.5521   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    1.1187   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.2753    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.7024   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    2.0661    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -2.0418    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    2.6347    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164    1.1008   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    2.6076    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 33  9  1  0
 43 34  1  0
 33 12  1  0
 30 19  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  7 49  1  0
  9 50  1  1
 16 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  1
 40 63  1  0
 41 64  1  0
 43 65  1  0
M  CHG  1  25   1
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0      -3.936   1.929   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.054   3.488   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.537   0.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.364   1.759   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.086   4.412   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.896   1.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.617   4.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.157   1.510   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.823   1.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.459   3.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.927   2.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.823   3.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.164  -1.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.616   1.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.489   4.132   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.235  -3.331   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.925  -0.755   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.616   3.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.156   1.822   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.489   5.672   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.104  -5.820   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.490   3.362   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.897   3.988   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0       0.527   0.733   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0      -0.734  -4.528   0.000  0.00  0.00           N+0
HETATM   26  N   UNK     0      -1.651  -1.445   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0      -0.447  -7.257   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       1.673  -3.883   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      15.522   3.327   0.000  0.00  0.00           N+1
HETATM   30  N   UNK     0       3.156   3.362   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       2.413  -1.153   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.527   4.451   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.156   6.442   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.823   6.442   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.491  -9.651   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.675  -9.423   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.718  -7.485   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.050   0.043   0.000  0.00  0.00           O+0
HETATM   39  P   UNK     0       0.522  -8.454   0.000  0.00  0.00           P+0
HETATM   40  S   UNK     0       4.489   1.052   0.000  0.00  0.00           S+0
HETATM   41  S   UNK     0       8.651   1.830   0.000  0.00  0.00           S+0
HETATM   42  S   UNK     0       7.157   4.132   0.000  0.00  0.00           S+0
HETATM   43  S   UNK     0       1.592  -5.421   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2   29                                                            
CONECT    3    1   38                                                       
CONECT    4    6   10                                                       
CONECT    5    7   10                                                       
CONECT    6    4   29                                                       
CONECT    7    5   29                                                       
CONECT    8   11   41                                                       
CONECT    9   12   40                                                       
CONECT   10    4    5   11                                                  
CONECT   11    8   10   23                                                  
CONECT   12    9   15   42                                                  
CONECT   13   16   17   26                                                  
CONECT   14   18   19   24                                                  
CONECT   15   12   20   30                                                  
CONECT   16   13   25   28                                                  
CONECT   17   13   24   31                                                  
CONECT   18   14   30   32                                                  
CONECT   19   14   30   40                                                  
CONECT   20   15   33   34                                                  
CONECT   21   25   27   43                                                  
CONECT   22   23   41   42                                                  
CONECT   23   11   22                                                       
CONECT   24   14   17                                                       
CONECT   25   16   21                                                       
CONECT   26   13   38                                                       
CONECT   27   21   39                                                       
CONECT   28   16   43                                                       
CONECT   29    2    6    7                                                  
CONECT   30   15   18   19                                                  
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   20                                                            
CONECT   34   20                                                            
CONECT   35   39                                                            
CONECT   36   39                                                            
CONECT   37   39                                                            
CONECT   38    3   26                                                       
CONECT   39   27   35   36   37                                             
CONECT   40    9   19                                                       
CONECT   41    8   22                                                       
CONECT   42   12   22                                                       
CONECT   43   21   28                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0060581
HETATM    1  C1  UNL     1       7.496  -2.793  -0.480  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.017  -2.602  -0.614  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.447  -2.080   0.684  1.00  0.00           O  
HETATM    4  N1  UNL     1       5.031  -0.875   0.473  1.00  0.00           N  
HETATM    5  C3  UNL     1       4.571   0.163   0.239  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.270   0.266  -0.413  1.00  0.00           C  
HETATM    7  O2  UNL     1       3.047   1.416  -1.126  1.00  0.00           O  
HETATM    8  N2  UNL     1       2.358  -0.560  -0.334  1.00  0.00           N  
HETATM    9  C5  UNL     1       2.026  -1.776   0.266  1.00  0.00           C  
HETATM   10  C6  UNL     1       0.983  -2.613  -0.287  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.916  -3.745  -0.812  1.00  0.00           O  
HETATM   12  N3  UNL     1      -0.004  -1.623   0.007  1.00  0.00           N  
HETATM   13  C7  UNL     1      -1.160  -0.956  -0.482  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.147  -1.749  -1.184  1.00  0.00           C  
HETATM   15  O4  UNL     1      -3.124  -1.276  -1.798  1.00  0.00           O  
HETATM   16  O5  UNL     1      -2.080  -3.158  -1.218  1.00  0.00           O  
HETATM   17  C9  UNL     1      -1.195   0.339  -0.372  1.00  0.00           C  
HETATM   18  S1  UNL     1      -2.661   1.174  -1.012  1.00  0.00           S  
HETATM   19  C10 UNL     1      -4.086   0.444  -0.158  1.00  0.00           C  
HETATM   20  N4  UNL     1      -5.353   0.671  -0.340  1.00  0.00           N  
HETATM   21  C11 UNL     1      -6.246   0.132   0.413  1.00  0.00           C  
HETATM   22  C12 UNL     1      -7.689   0.409   0.197  1.00  0.00           C  
HETATM   23  C13 UNL     1      -8.623   0.131   1.208  1.00  0.00           C  
HETATM   24  C14 UNL     1      -9.943   0.388   0.944  1.00  0.00           C  
HETATM   25  N5  UNL     1     -10.372   0.887  -0.211  1.00  0.00           N1+
HETATM   26  C15 UNL     1     -11.773   1.174  -0.355  1.00  0.00           C  
HETATM   27  C16 UNL     1      -9.507   1.155  -1.194  1.00  0.00           C  
HETATM   28  C17 UNL     1      -8.191   0.912  -0.970  1.00  0.00           C  
HETATM   29  C18 UNL     1      -5.826  -0.703   1.416  1.00  0.00           C  
HETATM   30  S2  UNL     1      -4.103  -0.644   1.191  1.00  0.00           S  
HETATM   31  C19 UNL     1      -0.112   1.203   0.182  1.00  0.00           C  
HETATM   32  S3  UNL     1       0.856   0.399   1.492  1.00  0.00           S  
HETATM   33  C20 UNL     1       0.709  -1.380   1.206  1.00  0.00           C  
HETATM   34  C21 UNL     1       5.304   1.473   0.541  1.00  0.00           C  
HETATM   35  N6  UNL     1       6.585   1.544   0.594  1.00  0.00           N  
HETATM   36  C22 UNL     1       7.136   2.639   1.081  1.00  0.00           C  
HETATM   37  N7  UNL     1       8.422   3.020   1.076  1.00  0.00           N  
HETATM   38  P1  UNL     1       9.521   1.904   0.249  1.00  0.00           P  
HETATM   39  O6  UNL     1       9.453   0.532   0.776  1.00  0.00           O  
HETATM   40  O7  UNL     1      11.100   2.491   0.303  1.00  0.00           O  
HETATM   41  O8  UNL     1       9.008   1.903  -1.387  1.00  0.00           O  
HETATM   42  S4  UNL     1       5.782   3.570   1.480  1.00  0.00           S  
HETATM   43  N8  UNL     1       4.543   2.486   0.971  1.00  0.00           N  
HETATM   44  H1  UNL     1       7.896  -3.506  -1.184  1.00  0.00           H  
HETATM   45  H2  UNL     1       7.847  -2.894   0.551  1.00  0.00           H  
HETATM   46  H3  UNL     1       7.948  -1.750  -0.780  1.00  0.00           H  
HETATM   47  H4  UNL     1       5.715  -1.958  -1.406  1.00  0.00           H  
HETATM   48  H5  UNL     1       5.562  -3.660  -0.675  1.00  0.00           H  
HETATM   49  H6  UNL     1       3.681   2.209  -1.217  1.00  0.00           H  
HETATM   50  H7  UNL     1       2.775  -2.178   0.965  1.00  0.00           H  
HETATM   51  H8  UNL     1      -2.395  -3.687  -0.397  1.00  0.00           H  
HETATM   52  H9  UNL     1      -8.240  -0.283   2.135  1.00  0.00           H  
HETATM   53  H10 UNL     1     -10.653   0.160   1.743  1.00  0.00           H  
HETATM   54  H11 UNL     1     -12.197   0.902  -1.339  1.00  0.00           H  
HETATM   55  H12 UNL     1     -12.332   0.618   0.434  1.00  0.00           H  
HETATM   56  H13 UNL     1     -11.940   2.271  -0.155  1.00  0.00           H  
HETATM   57  H14 UNL     1      -9.845   1.552  -2.127  1.00  0.00           H  
HETATM   58  H15 UNL     1      -7.455   1.119  -1.775  1.00  0.00           H  
HETATM   59  H16 UNL     1      -6.398  -1.275   2.140  1.00  0.00           H  
HETATM   60  H17 UNL     1       0.493   1.702  -0.611  1.00  0.00           H  
HETATM   61  H18 UNL     1      -0.668   2.066   0.705  1.00  0.00           H  
HETATM   62  H19 UNL     1       0.703  -2.042   2.034  1.00  0.00           H  
HETATM   63  H20 UNL     1      11.389   2.635   1.218  1.00  0.00           H  
HETATM   64  H21 UNL     1       9.216   1.101  -1.835  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.509   2.608   0.976  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4
CONECT    4    5    5
CONECT    5    6   34
CONECT    6    7    8    8
CONECT    7   49
CONECT    8    9
CONECT    9   10   33   50
CONECT   10   11   11   12
CONECT   12   13   33
CONECT   13   14   17   17
CONECT   14   15   15   16
CONECT   16   51
CONECT   17   18   31
CONECT   18   19
CONECT   19   20   20   30
CONECT   20   21
CONECT   21   22   29   29
CONECT   22   23   23   28
CONECT   23   24   52
CONECT   24   25   25   53
CONECT   25   26   27
CONECT   26   54   55   56
CONECT   27   28   28   57
CONECT   28   58
CONECT   29   30   59
CONECT   31   32   60   61
CONECT   32   33
CONECT   33   62
CONECT   34   35   35   43
CONECT   35   36
CONECT   36   37   37   42
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40   63
CONECT   41   64
CONECT   42   43
CONECT   43   65
END

HMDB0060581
     RDKit          3D
Ceftaroline
 65 69  0  0  0  0  0  0  0  0999 V2000
    7.4960   -2.7930   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0174   -2.6016   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -2.0801    0.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0314   -0.8750    0.4730 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    0.1629    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    0.2662   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466    1.4155   -1.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -0.5602   -0.3335 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -1.7761    0.2657 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9827   -2.6129   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160   -3.7447   -0.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -1.6228    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -0.9556   -0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1473   -1.7494   -1.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -1.2760   -1.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0798   -3.1581   -1.2181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949    0.3394   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    1.1739   -1.0117 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    0.4441   -0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    0.6715   -0.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    0.1321    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6891    0.4087    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6227    0.1306    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9425    0.3882    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3721    0.8865   -0.2110 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.7726    1.1740   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5067    1.1548   -1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1910    0.9122   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.7029    1.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1027   -0.6437    1.1907 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    1.2035    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8559    0.3993    1.4923 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -1.3805    1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3045    1.4728    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    1.5435    0.5936 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1362    2.6390    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4219    3.0197    1.0759 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5210    1.9042    0.2492 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.4525    0.5324    0.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    2.4911    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0077    1.9028   -1.3867 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7818    3.5701    1.4798 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425    2.4860    0.9709 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -3.5061   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8473   -2.8945    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9479   -1.7505   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.9584   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -3.6599   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.2092   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7752   -2.1779    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945   -3.6867   -0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2400   -0.2833    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6531    0.1600    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1967    0.9015   -1.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3321    0.6181    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9402    2.2707   -0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8449    1.5521   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4547    1.1187   -1.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.2753    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4927    1.7024   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6681    2.0661    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031   -2.0418    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    2.6347    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2164    1.1008   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    2.6076    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 13 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 21 29  2  0
 29 30  1  0
 17 31  1  0
 31 32  1  0
 32 33  1  0
  5 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 33  9  1  0
 43 34  1  0
 33 12  1  0
 30 19  1  0
 28 22  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  7 49  1  0
  9 50  1  1
 16 51  1  0
 23 52  1  0
 24 53  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
 27 57  1  0
 28 58  1  0
 29 59  1  0
 31 60  1  0
 31 61  1  0
 33 62  1  1
 40 63  1  0
 41 64  1  0
 43 65  1  0
M  CHG  1  25   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Ceftaroline	MeSH

Chemical Formula

C₂₂H₂₂N₈O₈PS₄

Average Molecular Weight

685.693

Monoisotopic Molecular Weight

685.018103992

IUPAC Name

4-(2-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-(ethoxyimino)-1-hydroxy-2-[5-(phosphonoimino)-2,5-dihydro-1,2,4-thiadiazol-3-yl]ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

Traditional Name

4-(2-{[(6R,7R)-2-carboxy-7-{[(2Z)-2-(ethoxyimino)-1-hydroxy-2-[5-(phosphonoimino)-2H-1,2,4-thiadiazol-3-yl]ethylidene]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl}-1,3-thiazol-4-yl)-1-methylpyridin-1-ium

CAS Registry Number

Not Available

SMILES

CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O

InChI Identifier

InChI=1S/C22H21N8O8PS4/c1-3-38-26-13(16-25-21(43-28-16)27-39(35,36)37)17(31)24-14-18(32)30-15(20(33)34)12(9-40-19(14)30)42-22-23-11(8-41-22)10-4-6-29(2)7-5-10/h4-8,14,19H,3,9H2,1-2H3,(H4-,24,25,27,28,31,33,34,35,36,37)/p+1/b26-13-/t14-,19-/m1/s1

InChI Key

ZCCUWMICIWSJIX-NQJJCJBVSA-O

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
2,4-disubstituted 1,3-thiazole
N-methylpyridinium
Meta-thiazine
Organic phosphoric acid derivative
Pyridine
Pyridinium
Organic phosphoric acid amide
Vinylogous thioester
Heteroaromatic compound
Azole
Tertiary carboxylic acid amide
Thiadiazole
Thiazole
Azetidine
Carboxamide group
Secondary carboxylic acid amide
Thioenolether
Sulfenyl compound
Thioether
Hemithioaminal
Azacycle
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organosulfur compound
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic cation
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 (HMDB: HMDB0060581)

Organ

Kidney (HMDB: HMDB0060581)
Liver (HMDB: HMDB0060581)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060581)

Cellular substructure

Cytoplasm (HMDB: HMDB0060581)

Source

Endogenous

Endogenous (HMDB: HMDB0060581)

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
Water Solubility	0.021 g/L	ALOGPS
logP	-0.84	ALOGPS
logP	-2.7	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	1.31	ChemAxon
pKa (Strongest Basic)	0.31	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	222.84 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	172.66 m³·mol⁻¹	ChemAxon
Polarizability	65.2 Å³	ChemAxon
Number of Rings	5	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]+	250.522	31661259
DarkChem	[M-H]-	237.878	31661259
DeepCCS	[M+H]+	241.726	30932474
DeepCCS	[M-H]-	239.497	30932474
DeepCCS	[M-2H]-	272.736	30932474
DeepCCS	[M+Na]+	247.574	30932474
AllCCS	[M+H]+	233.4	32859911
AllCCS	[M+H-H2O]+	233.0	32859911
AllCCS	[M+NH4]+	233.8	32859911
AllCCS	[M+Na]+	233.9	32859911
AllCCS	[M-H]-	205.5	32859911
AllCCS	[M+Na-2H]-	207.5	32859911
AllCCS	[M+HCOO]-	209.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.72 minutes	32390414
Predicted by Siyang on May 30, 2022	14.564 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2658.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	139.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	151.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	103.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	550.2 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	723.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	117.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1077.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	292.4 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	1494.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	349.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	305.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	142.0 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	155.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ceftaroline	CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O	6761.8	Standard polar	33892256
Ceftaroline	CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O	4699.2	Standard non polar	33892256
Ceftaroline	CCO\N=C(/C(O)=N[C@H]1[C@H]2SCC(SC3=NC(=CS3)C3=CC=[N+](C)C=C3)=C(N2C1=O)C(O)=O)C1=NC(SN1)=NP(O)(O)=O	5769.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (Non-derivatized) - 70eV, Positive	splash10-005a-5494305000-0ffb8558b3f83f7fb702	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ceftaroline GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	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 - Ceftaroline 10V, Positive-QTOF	splash10-0002-9700003000-42c385f9a8044bc78f11	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftaroline 20V, Positive-QTOF	splash10-0ldi-9224031000-972546871544982a012e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ceftaroline 40V, Positive-QTOF	splash10-0002-9800000000-fdd4f71d1684bf8e0046	2017-10-06	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Ceftaroline fosamil

METLIN ID

Not Available

PubChem Compound

9852982

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

Not Available

Showing metabocard for Ceftaroline (HMDB0060581)

MOL for HMDB0060581 (Ceftaroline)

3D MOL for HMDB0060581 (Ceftaroline)

3D SDF for HMDB0060581 (Ceftaroline)

3D-SDF for HMDB0060581 (Ceftaroline)

PDB for HMDB0060581 (Ceftaroline)

3D PDB for HMDB0060581 (Ceftaroline)

SMILES for HMDB0060581 (Ceftaroline)

INCHI for HMDB0060581 (Ceftaroline)

Structure for HMDB0060581 (Ceftaroline)

3D Structure for HMDB0060581 (Ceftaroline)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra