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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:40 UTC

HMDB ID

HMDB0014574

Secondary Accession Numbers

HMDB14574

Metabolite Identification

Common Name

Cefpiramide

Description

Cefpiramide, also known as CPM or SM-1652, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Cefpiramide is a drug which is used for treatment of severe infections caused by susceptible bacteria such as p. aeruginosa. Based on a literature review a significant number of articles have been published on Cefpiramide.

Structure

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


  Mrv0541 04191212122D          

 44 48  0  0  1  0            999 V2000
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  2 44  2  0  0  0  0
M  END

HMDB0014574
     RDKit          3D
Cefpiramide
 66 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 04191212122D          

 44 48  0  0  1  0            999 V2000
    8.0182   -7.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0277   -6.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2327   -6.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201   -8.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 11  1  1  0  0  0
  3 43  1  6  0  0  0
 13  4  1  0  0  0  0
  4 42  1  6  0  0  0
 21  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
 15  6  2  0  0  0  0
 20  6  1  0  0  0  0
 10  7  1  0  0  0  0
 35  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 14 12  1  0  0  0  0
 28 12  2  0  0  0  0
 24 13  1  0  0  0  0
 19 14  2  0  0  0  0
 22 14  1  0  0  0  0
 24 15  1  0  0  0  0
 26 15  1  0  0  0  0
 18 16  1  0  0  0  0
 29 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 27  1  6  0  0  0
 25 19  1  0  0  0  0
 34 19  1  0  0  0  0
 30 20  2  0  0  0  0
 36 20  1  0  0  0  0
 26 21  1  0  0  0  0
 23 22  2  0  0  0  0
 31 23  1  0  0  0  0
 31 25  2  0  0  0  0
 32 27  1  0  0  0  0
 33 27  2  0  0  0  0
 41 31  1  0  0  0  0
 39 32  2  0  0  0  0
 38 33  1  0  0  0  0
 38 37  2  0  0  0  0
 40 37  1  0  0  0  0
 39 37  1  0  0  0  0
  2 44  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014574

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1

> <INCHI_KEY>
PWAUCHMQEXVFJR-PMAPCBKXSA-N

> <FORMULA>
C25H24N8O7S2

> <MOLECULAR_WEIGHT>
612.637

> <EXACT_MASS>
612.120936542

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
58.79149214481376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.21811003762267245

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.259875582999793

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473558708488723

> <JCHEM_PKA_STRONGEST_BASIC>
2.6552007141302942

> <JCHEM_POLAR_SURFACE_AREA>
212.75999999999996

> <JCHEM_REFRACTIVITY>
164.81369999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefpiramido

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014574
     RDKit          3D
Cefpiramide
 66 70  0  0  0  0  0  0  0  0999 V2000
   -9.7389    2.7532    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818    2.2945    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    1.4875    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725    1.0611    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    0.2576    2.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.4425    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0863   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.5217   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    0.2954    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.0443   -0.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2409    0.5274    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    1.2025    1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.4046    0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    1.0142    1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0456    1.9404    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    3.0567    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    1.0065    1.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.6742    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    1.7803    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    2.9414    1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076    1.6890    1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.5653    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -0.9700    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.6511   -0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.4755   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -0.1604   -2.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.7316   -3.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.9937   -3.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.2637   -2.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216    0.2573   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.6835    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.5098    1.5580 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    0.1835    2.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0689   -1.4564   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2978    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -3.6218   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -4.1538   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -5.4775   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -3.3172   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.9999   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    2.2623   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    2.6624   -0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    2.8324    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2390    2.0891    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7061    3.7754    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0764    1.1690    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -0.0120    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.1076    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.5020   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.1314   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.5602    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    2.4347    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.9310    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -0.3307    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397    0.5995   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612   -0.7703   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    0.9768   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.6150    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.7765   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    0.3084    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.8992    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -4.2941    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -6.2445   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -3.7357   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.4186   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    2.6124   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
  6 41  1  0
 41 42  2  0
 42  2  1  0
 33 14  1  0
 40 34  1  0
 33 17  1  0
 29 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  9 48  1  0
 10 49  1  6
 13 50  1  0
 14 51  1  1
 21 52  1  0
 23 53  1  0
 23 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
 31 59  1  0
 33 60  1  1
 35 61  1  0
 36 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  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  N   UNK     0      14.967 -14.875   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      13.427 -14.875   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.427 -13.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.967 -13.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.636 -15.645   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.301 -15.645   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      23.043 -15.019   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      21.797 -17.177   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      23.303 -17.497   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      24.073 -16.163   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      12.094 -12.565   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.759 -12.565   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      16.301 -12.565   0.000  0.00  0.00           S+0
HETATM   14  C   UNK     0       5.425 -13.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.635 -14.875   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.760 -13.335   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.093 -13.335   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.426 -12.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.092 -12.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.301 -17.185   0.000  0.00  0.00           C+0
HETATM   21  S   UNK     0      20.302 -14.875   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0       5.425 -14.875   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       4.092 -15.645   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.635 -13.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.758 -13.335   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.968 -15.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.426 -11.025   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.759 -11.025   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      10.760 -14.875   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      17.635 -17.955   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.758 -14.875   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.760 -10.255   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.093 -10.255   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.092 -11.025   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      23.363 -13.512   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.967 -17.955   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.426  -7.945   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.093  -8.715   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.760  -8.715   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.426  -6.405   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.424 -15.645   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      14.985 -11.889   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      13.501 -11.889   0.000  0.00  0.00           H+0
HETATM   44  O   UNK     0      12.358 -15.945   0.000  0.00  0.00           O+0
CONECT    1    2    4    6                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4   11   43                                             
CONECT    4    1    3   13   42                                             
CONECT    5   21    7    8                                                  
CONECT    6    1   15   20                                                  
CONECT    7    5   10   35                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    7    9                                                       
CONECT   11    3   16                                                       
CONECT   12   17   14   28                                                  
CONECT   13    4   24                                                       
CONECT   14   12   19   22                                                  
CONECT   15    6   24   26                                                  
CONECT   16   11   18   29                                                  
CONECT   17   12   18                                                       
CONECT   18   16   17   27                                                  
CONECT   19   14   25   34                                                  
CONECT   20    6   30   36                                                  
CONECT   21    5   26                                                       
CONECT   22   14   23                                                       
CONECT   23   22   31                                                       
CONECT   24   13   15                                                       
CONECT   25   19   31                                                       
CONECT   26   15   21                                                       
CONECT   27   18   32   33                                                  
CONECT   28   12                                                            
CONECT   29   16                                                            
CONECT   30   20                                                            
CONECT   31   23   25   41                                                  
CONECT   32   27   39                                                       
CONECT   33   27   38                                                       
CONECT   34   19                                                            
CONECT   35    7                                                            
CONECT   36   20                                                            
CONECT   37   38   40   39                                                  
CONECT   38   33   37                                                       
CONECT   39   32   37                                                       
CONECT   40   37                                                            
CONECT   41   31                                                            
CONECT   42    4                                                            
CONECT   43    3                                                            
CONECT   44    2                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0014574
HETATM    1  C1  UNL     1      -9.739   2.753   1.138  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.382   2.295   0.775  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.667   1.487   1.613  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.372   1.061   1.241  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.703   0.258   2.110  1.00  0.00           O  
HETATM    6  C5  UNL     1      -5.810   1.442   0.051  1.00  0.00           C  
HETATM    7  C6  UNL     1      -4.493   1.086  -0.417  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.124   1.522  -1.550  1.00  0.00           O  
HETATM    9  N1  UNL     1      -3.561   0.295   0.266  1.00  0.00           N  
HETATM   10  C7  UNL     1      -2.225  -0.044  -0.222  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.241   0.527   0.695  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.665   1.203   1.700  1.00  0.00           O  
HETATM   13  N2  UNL     1       0.163   0.405   0.574  1.00  0.00           N  
HETATM   14  C9  UNL     1       1.024   1.014   1.524  1.00  0.00           C  
HETATM   15  C10 UNL     1       2.046   1.940   0.970  1.00  0.00           C  
HETATM   16  O4  UNL     1       1.976   3.057   0.411  1.00  0.00           O  
HETATM   17  N3  UNL     1       3.028   1.007   1.361  1.00  0.00           N  
HETATM   18  C11 UNL     1       4.440   0.674   1.259  1.00  0.00           C  
HETATM   19  C12 UNL     1       5.357   1.780   1.364  1.00  0.00           C  
HETATM   20  O5  UNL     1       4.917   2.941   1.636  1.00  0.00           O  
HETATM   21  O6  UNL     1       6.708   1.689   1.189  1.00  0.00           O  
HETATM   22  C13 UNL     1       4.804  -0.565   1.001  1.00  0.00           C  
HETATM   23  C14 UNL     1       6.222  -0.970   0.894  1.00  0.00           C  
HETATM   24  S1  UNL     1       6.571  -1.651  -0.769  1.00  0.00           S  
HETATM   25  C15 UNL     1       6.427  -0.476  -2.062  1.00  0.00           C  
HETATM   26  N4  UNL     1       5.321  -0.160  -2.762  1.00  0.00           N  
HETATM   27  N5  UNL     1       5.613   0.732  -3.671  1.00  0.00           N  
HETATM   28  N6  UNL     1       6.912   0.994  -3.554  1.00  0.00           N  
HETATM   29  N7  UNL     1       7.421   0.264  -2.576  1.00  0.00           N  
HETATM   30  C16 UNL     1       8.822   0.257  -2.120  1.00  0.00           C  
HETATM   31  C17 UNL     1       3.833  -1.683   0.714  1.00  0.00           C  
HETATM   32  S2  UNL     1       2.267  -1.510   1.558  1.00  0.00           S  
HETATM   33  C18 UNL     1       2.109   0.184   2.124  1.00  0.00           C  
HETATM   34  C19 UNL     1      -2.069  -1.456  -0.553  1.00  0.00           C  
HETATM   35  C20 UNL     1      -1.174  -2.298   0.095  1.00  0.00           C  
HETATM   36  C21 UNL     1      -1.053  -3.622  -0.291  1.00  0.00           C  
HETATM   37  C22 UNL     1      -1.791  -4.154  -1.303  1.00  0.00           C  
HETATM   38  O7  UNL     1      -1.654  -5.478  -1.669  1.00  0.00           O  
HETATM   39  C23 UNL     1      -2.679  -3.317  -1.944  1.00  0.00           C  
HETATM   40  C24 UNL     1      -2.812  -2.000  -1.574  1.00  0.00           C  
HETATM   41  C25 UNL     1      -6.596   2.262  -0.747  1.00  0.00           C  
HETATM   42  N8  UNL     1      -7.825   2.662  -0.389  1.00  0.00           N  
HETATM   43  H1  UNL     1     -10.385   2.832   0.221  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.239   2.089   1.864  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.706   3.775   1.561  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.076   1.169   2.557  1.00  0.00           H  
HETATM   47  H5  UNL     1      -6.052  -0.012   2.983  1.00  0.00           H  
HETATM   48  H6  UNL     1      -3.770  -0.108   1.194  1.00  0.00           H  
HETATM   49  H7  UNL     1      -2.153   0.502  -1.211  1.00  0.00           H  
HETATM   50  H8  UNL     1       0.566  -0.131  -0.210  1.00  0.00           H  
HETATM   51  H9  UNL     1       0.463   1.560   2.332  1.00  0.00           H  
HETATM   52  H10 UNL     1       7.369   2.435   1.336  1.00  0.00           H  
HETATM   53  H11 UNL     1       6.259  -1.931   1.550  1.00  0.00           H  
HETATM   54  H12 UNL     1       6.980  -0.331   1.288  1.00  0.00           H  
HETATM   55  H13 UNL     1       9.440   0.599  -2.938  1.00  0.00           H  
HETATM   56  H14 UNL     1       9.061  -0.770  -1.778  1.00  0.00           H  
HETATM   57  H15 UNL     1       8.820   0.977  -1.256  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.315  -2.615   1.109  1.00  0.00           H  
HETATM   59  H17 UNL     1       3.727  -1.777  -0.391  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.206   0.308   3.233  1.00  0.00           H  
HETATM   61  H19 UNL     1      -0.587  -1.899   0.898  1.00  0.00           H  
HETATM   62  H20 UNL     1      -0.351  -4.294   0.212  1.00  0.00           H  
HETATM   63  H21 UNL     1      -2.201  -6.245  -1.274  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.263  -3.736  -2.745  1.00  0.00           H  
HETATM   65  H23 UNL     1      -3.534  -1.419  -2.140  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.232   2.612  -1.708  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   46
CONECT    4    5    6    6
CONECT    5   47
CONECT    6    7   41
CONECT    7    8    8    9
CONECT    9   10   48
CONECT   10   11   34   49
CONECT   11   12   12   13
CONECT   13   14   50
CONECT   14   15   33   51
CONECT   15   16   16   17
CONECT   17   18   33
CONECT   18   19   22   22
CONECT   19   20   20   21
CONECT   21   52
CONECT   22   23   31
CONECT   23   24   53   54
CONECT   24   25
CONECT   25   26   26   29
CONECT   26   27
CONECT   27   28   28
CONECT   28   29
CONECT   29   30
CONECT   30   55   56   57
CONECT   31   32   58   59
CONECT   32   33
CONECT   33   60
CONECT   34   35   35   40
CONECT   35   36   61
CONECT   36   37   37   62
CONECT   37   38   39
CONECT   38   63
CONECT   39   40   40   64
CONECT   40   65
CONECT   41   42   42   66
END

HMDB0014574
     RDKit          3D
Cefpiramide
 66 70  0  0  0  0  0  0  0  0999 V2000
   -9.7389    2.7532    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3818    2.2945    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6675    1.4875    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3725    1.0611    1.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7029    0.2576    2.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.4425    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4927    1.0863   -0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    1.5217   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607    0.2954    0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246   -0.0443   -0.2223 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2409    0.5274    0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    1.2025    1.6996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627    0.4046    0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0238    1.0142    1.5244 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0456    1.9404    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9759    3.0567    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0275    1.0065    1.3614 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397    0.6742    1.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3572    1.7803    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9166    2.9414    1.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076    1.6890    1.1889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -0.5653    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216   -0.9700    0.8942 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5711   -1.6511   -0.7692 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -0.4755   -2.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213   -0.1604   -2.7624 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    0.7316   -3.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    0.9937   -3.5537 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    0.2637   -2.5755 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8216    0.2573   -2.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -1.6835    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670   -1.5098    1.5580 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1088    0.1835    2.1242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0689   -1.4564   -0.5533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.2978    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529   -3.6218   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -4.1538   -1.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539   -5.4775   -1.6685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -3.3172   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8123   -1.9999   -1.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5956    2.2623   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8251    2.6624   -0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3851    2.8324    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2390    2.0891    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7061    3.7754    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0764    1.1690    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0523   -0.0120    2.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699   -0.1076    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    0.5020   -1.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.1314   -0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    1.5602    2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3685    2.4347    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.9310    1.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -0.3307    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4397    0.5995   -2.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612   -0.7703   -1.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8201    0.9768   -1.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.6150    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272   -1.7765   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    0.3084    3.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873   -1.8992    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3510   -4.2941    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -6.2445   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2632   -3.7357   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5340   -1.4186   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2316    2.6124   -1.7084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 18 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 22 31  1  0
 31 32  1  0
 32 33  1  0
 10 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
  6 41  1  0
 41 42  2  0
 42  2  1  0
 33 14  1  0
 40 34  1  0
 33 17  1  0
 29 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  5 47  1  0
  9 48  1  0
 10 49  1  6
 13 50  1  0
 14 51  1  1
 21 52  1  0
 23 53  1  0
 23 54  1  0
 30 55  1  0
 30 56  1  0
 30 57  1  0
 31 58  1  0
 31 59  1  0
 33 60  1  1
 35 61  1  0
 36 62  1  0
 38 63  1  0
 39 64  1  0
 40 65  1  0
 41 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cefpiramido	ChEBI
Cefpiramidum	ChEBI
CPM	Kegg
SM-1652	HMDB
Cefpiramide sodium	HMDB
Sumcefal	HMDB
Cefpiramide, sodium salt	HMDB

Chemical Formula

C₂₅H₂₄N₈O₇S₂

Average Molecular Weight

612.637

Monoisotopic Molecular Weight

612.120936542

IUPAC Name

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

Traditional Name

cefpiramido

CAS Registry Number

70797-11-4

SMILES

[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C25H24N8O7S2/c1-11-7-16(35)15(8-26-11)20(36)27-17(12-3-5-14(34)6-4-12)21(37)28-18-22(38)33-19(24(39)40)13(9-41-23(18)33)10-42-25-29-30-31-32(25)2/h3-8,17-18,23,34H,9-10H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,39,40)/t17-,18-,23-/m1/s1

InChI Key

PWAUCHMQEXVFJR-PMAPCBKXSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Cephalosporin
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Phenylacetamide
Cephem
Nicotinamide
Pyridine carboxylic acid or derivatives
Aryl thioether
Dihydropyridine
Alkylarylthioether
Methylpyridine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Hydropyridine
Benzenoid
Meta-thiazine
Monocyclic benzene moiety
Pyridine
Heteroaromatic compound
Vinylogous amide
Beta-lactam
Azole
Tetrazole
Tertiary carboxylic acid amide
Azetidine
Cyclic ketone
Carboxamide group
Secondary carboxylic acid amide
Lactam
Organoheterocyclic compound
Azacycle
Dialkylthioether
Sulfenyl compound
Hemithioaminal
Thioether
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organosulfur compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cephalosporin (CHEBI:59213 )
carboxylic acid (CHEBI:59213 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Blood (PMID: 21059682)

Cellular substructure

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	0.067 g/L	Not Available
LogP	-0.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.067 g/L	ALOGPS
logP	0.53	ALOGPS
logP	0.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	2.66	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	164.81 m³·mol⁻¹	ChemAxon
Polarizability	58.79 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]+	232.994	31661259
DarkChem	[M-H]-	223.253	31661259
DeepCCS	[M-2H]-	258.87	30932474
DeepCCS	[M+Na]+	232.836	30932474
AllCCS	[M+H]+	231.8	32859911
AllCCS	[M+H-H2O]+	230.8	32859911
AllCCS	[M+NH4]+	232.6	32859911
AllCCS	[M+Na]+	232.9	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	215.3	32859911
AllCCS	[M+HCOO]-	217.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cefpiramide	[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O	6238.1	Standard polar	33892256
Cefpiramide	[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O	3686.8	Standard non polar	33892256
Cefpiramide	[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)C1=C(O)C=C(C)N=C1)C1=CC=C(O)C=C1)C(O)=O	5456.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cefpiramide,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1	5456.4	Semi standard non polar	33892256
Cefpiramide,1TMS,isomer #2	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5530.7	Semi standard non polar	33892256
Cefpiramide,1TMS,isomer #3	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1	5434.1	Semi standard non polar	33892256
Cefpiramide,1TMS,isomer #4	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)C=N1	5328.4	Semi standard non polar	33892256
Cefpiramide,1TMS,isomer #5	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	5314.0	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1	5309.2	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #10	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	5073.2	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5382.9	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	5179.9	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)C=N1	5194.8	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #5	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5395.0	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #6	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=N1	5225.6	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #7	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5268.7	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #8	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	5155.1	Semi standard non polar	33892256
Cefpiramide,2TMS,isomer #9	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)C=N1	5157.5	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #1	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5328.2	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #10	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	4951.1	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #2	CC1=CC(O[Si](C)(C)C)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	5085.0	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #3	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)C=N1	5083.1	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #4	CC1=CC(O[Si](C)(C)C)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=N1	5147.0	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #5	CC1=CC(O[Si](C)(C)C)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5180.7	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #6	CC1=CC(O[Si](C)(C)C)=C(C(=O)N([C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C)C=N1	4994.0	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #7	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=N1	5134.6	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #8	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)C=N1	5153.7	Semi standard non polar	33892256
Cefpiramide,3TMS,isomer #9	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C)C2=CC=C(O[Si](C)(C)C)C=C2)[Si](C)(C)C)C=N1	5039.8	Semi standard non polar	33892256
Cefpiramide,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1	5648.3	Semi standard non polar	33892256
Cefpiramide,1TBDMS,isomer #2	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=N1	5735.4	Semi standard non polar	33892256
Cefpiramide,1TBDMS,isomer #3	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1	5690.1	Semi standard non polar	33892256
Cefpiramide,1TBDMS,isomer #4	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=N1	5622.6	Semi standard non polar	33892256
Cefpiramide,1TBDMS,isomer #5	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=N1	5627.0	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1	5741.9	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #10	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=N1	5548.3	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #2	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=N1	5794.4	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #3	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=N1	5642.2	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #4	CC1=CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=N1	5626.7	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #5	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=N1	5829.8	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #6	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)[Si](C)(C)C(C)(C)C)C=N1	5706.8	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #7	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C(C)(C)C)C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C=N1	5717.7	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #8	CC1=CC(O)=C(C(=O)N([C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)[Si](C)(C)C(C)(C)C)C=N1	5661.1	Semi standard non polar	33892256
Cefpiramide,2TBDMS,isomer #9	CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N([C@@H]2C(=O)N3C(C(=O)O[Si](C)(C)C(C)(C)C)=C(CSC4=NN=NN4C)CS[C@H]23)[Si](C)(C)C(C)(C)C)C2=CC=C(O)C=C2)C=N1	5630.4	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 - Cefpiramide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0190100000-3a610343fcd1d398dda6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (1 TMS) - 70eV, Positive	splash10-0ap0-6690032000-262799ec7d036af94689	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cefpiramide GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	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 - Cefpiramide 10V, Positive-QTOF	splash10-05i3-1095151000-92abd90f62711e4b473c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 20V, Positive-QTOF	splash10-0abi-2493100000-ef6a3fd20e699b3093ff	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 40V, Positive-QTOF	splash10-0abi-1590000000-e6b1c4b8020103cdfb97	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 10V, Negative-QTOF	splash10-014l-1619041000-aa3e6e4912cbf04bb33d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 20V, Negative-QTOF	splash10-0aor-9612000000-50a4d1c82eae2b589f0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 40V, Negative-QTOF	splash10-0aou-9821000000-cd698beec1f947a53c9c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 10V, Positive-QTOF	splash10-03di-0458904000-3032d4ddc3c8f7b51cff	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 20V, Positive-QTOF	splash10-052r-1976121000-db6d805969c93a849ecb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 40V, Positive-QTOF	splash10-000i-1922120000-98285a42e6de6a4f713e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 10V, Negative-QTOF	splash10-004i-0001092000-141daf7cdb4006d57125	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 20V, Negative-QTOF	splash10-06e9-1960021000-bb13589005f1776e4ca8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cefpiramide 40V, Negative-QTOF	splash10-05mo-9810020000-c7546729a2f25176b49a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
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 DB00430	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00430	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00430

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

552192

KEGG Compound ID

C13376

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cefpiramide

METLIN ID

Not Available

PubChem Compound

636405

PDB ID

Not Available

ChEBI ID

59213

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

Sampi K, Hattori M: [Comparative study of cefpiramide + amikacin versus piperacillin + amikacin in granulocytopenic patients: a randomized, prospective study]. Gan To Kagaku Ryoho. 1992 Aug;19(9):1315-20. [PubMed:1503486 ]
Iakovlev VP, Vishnevskii VA, Khlebnikov EP, Khadin IM, Plavlova MV, Elagina LV, Izotova GN: [Cefpiramide (Tamicin) in the treatment of purulent complications of abdominal surgery]. Antibiot Khimioter. 1995 Sep;40(9):30-4. [PubMed:8651827 ]
Wang H, Yu Y, Xie X, Wang C, Zhang Y, Yuan Y, Zhang X, Liu J, Wang P, Chen M: In-vitro antibacterial activities of cefpiramide and other broad-spectrum antibiotics against 440 clinical isolates in China. J Infect Chemother. 2000 Jun;6(2):81-5. [PubMed:11810540 ]

Showing metabocard for Cefpiramide (HMDB0014574)

MOL for HMDB0014574 (Cefpiramide)

3D MOL for HMDB0014574 (Cefpiramide)

3D SDF for HMDB0014574 (Cefpiramide)

3D-SDF for HMDB0014574 (Cefpiramide)

PDB for HMDB0014574 (Cefpiramide)

3D PDB for HMDB0014574 (Cefpiramide)

SMILES for HMDB0014574 (Cefpiramide)

INCHI for HMDB0014574 (Cefpiramide)

Structure for HMDB0014574 (Cefpiramide)

3D Structure for HMDB0014574 (Cefpiramide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra