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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:55 UTC

HMDB ID

HMDB0015262

Secondary Accession Numbers

HMDB15262

Metabolite Identification

Common Name

Prednicarbate

Description

Prednicarbate is a relatively new topical corticosteroid drug. It is similar in potency to hydrocortisone. It is used in the treatment of inflammatory skin diseases, such as atopic dermatitis. It has a favorable benefit-risk ratio, with an inflammatory action similar to that of a medium potency corticosteroid, but with a low potential to cause skin atrophy. The anti-inflammation action of corticosteroids is associated with the inhibition of the interleukin 1-alpha cytokine within keratinocytes. IL-1a is also found in fibroblasts, where it is responsible for proliferation, collagenase induction and IL-6 synthesis, which are related to skin thickness.

Structure

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

1130
  Mrv0541 02231215162D          

 35 38  0  0  1  0            999 V2000
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M  END

HMDB0015262
     RDKit          3D
Prednicarbate
 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END

1130
  Mrv0541 02231215162D          

 35 38  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0015262

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3

> <INCHI_KEY>
FNPXMHRZILFCKX-UHFFFAOYSA-N

> <FORMULA>
C27H36O8

> <MOLECULAR_WEIGHT>
488.5699

> <EXACT_MASS>
488.241018128

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
51.38809259214294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.8318756826666673

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.838618856593936

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.820138649751847

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513633014644526

> <JCHEM_POLAR_SURFACE_AREA>
116.19999999999999

> <JCHEM_REFRACTIVITY>
127.79539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prednicarbate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015262
     RDKit          3D
Prednicarbate
 71 74  0  0  0  0  0  0  0  0999 V2000
    1.9917   -6.3051   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -5.2094   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -3.9188   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.7634   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -2.9492    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -1.5040   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.2828    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.2635    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -1.2677    0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    0.5357    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.8348    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    2.9188    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    2.7548    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    4.2554    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.3196    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7510   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.3292   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.4856   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.3649   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.0466   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.1282   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.5408   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    0.2754   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -0.2925   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103   -0.5508   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.5348    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -0.2420    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.3450    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.7058    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.5864    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.8425    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    0.0050    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.0915    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.0671    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.2755    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -5.9236   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -6.9012   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -7.0440   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -5.2819    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -5.3092    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.0360    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.6444    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.2146    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    4.4886    2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    4.9685   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    5.7723    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    6.1500    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.7564   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.4440   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.0685   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.7052   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.5698   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -1.3890   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    0.4076   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.8252   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    1.3178   -3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    2.0447   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.4693   -2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -0.9679    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.4696    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.7110    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.2805    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    2.2995    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.5769   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.8646    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.4325    3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.9812    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -1.3489    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.1698    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.5919    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.0830    2.4542 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34  7  1  0
 34 18  1  0
 30 19  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1130                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      12.369   1.804   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       7.384   0.640   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      15.003   1.903   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.809  -0.592   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      11.549   4.342   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       3.080  -4.831   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.157   3.784   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.084  -3.245   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.385  -0.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.385  -1.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.052  -2.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.718  -1.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.842   0.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.052   0.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.842  -2.140   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.718  -0.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.317  -2.451   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.741  -0.900   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.076  -4.044   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.385   1.410   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.693  -4.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.304  -4.055   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.374   0.497   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.328  -0.911   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.889  -1.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.864  -4.902   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.277  -0.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.430  -2.395   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.417  -4.066   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.692   3.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.712  -1.839   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.084   3.869   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.244  -1.681   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.941   4.902   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.147  -2.928   0.000  0.00  0.00           C+0
CONECT    1   13   30                                                       
CONECT    2   16                                                            
CONECT    3   23                                                            
CONECT    4   27   31                                                       
CONECT    5   30   32                                                       
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   10   13   14   20                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   19                                                  
CONECT   12   11   16   17                                                  
CONECT   13    1    9   18   23                                             
CONECT   14    9   16                                                       
CONECT   15   10   18                                                       
CONECT   16    2   12   14                                                  
CONECT   17   12   22   24   25                                             
CONECT   18   13   15                                                       
CONECT   19   11   21                                                       
CONECT   20    9                                                            
CONECT   21   19   22                                                       
CONECT   22   17   21   26                                                  
CONECT   23    3   13   27                                                  
CONECT   24   17                                                            
CONECT   25   17   28                                                       
CONECT   26   22   29                                                       
CONECT   27    4   23                                                       
CONECT   28   25   29                                                       
CONECT   29    6   26   28                                                  
CONECT   30    1    5    7                                                  
CONECT   31    4    8   33                                                  
CONECT   32    5   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0015262
HETATM    1  C1  UNL     1       1.992  -6.305  -1.350  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.101  -5.209  -0.331  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.975  -3.919  -0.947  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.049  -2.763  -0.163  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.227  -2.949   1.064  1.00  0.00           O  
HETATM    6  O3  UNL     1       1.934  -1.504  -0.711  1.00  0.00           O  
HETATM    7  C4  UNL     1       1.994  -0.283   0.056  1.00  0.00           C  
HETATM    8  C5  UNL     1       3.217  -0.264   0.784  1.00  0.00           C  
HETATM    9  O4  UNL     1       3.968  -1.268   0.486  1.00  0.00           O  
HETATM   10  C6  UNL     1       3.895   0.536   1.780  1.00  0.00           C  
HETATM   11  O5  UNL     1       3.524   1.835   2.069  1.00  0.00           O  
HETATM   12  C7  UNL     1       3.750   2.919   1.262  1.00  0.00           C  
HETATM   13  O6  UNL     1       4.351   2.755   0.179  1.00  0.00           O  
HETATM   14  C8  UNL     1       3.299   4.255   1.651  1.00  0.00           C  
HETATM   15  C9  UNL     1       3.629   5.320   0.654  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.188   0.751  -1.115  1.00  0.00           C  
HETATM   17  C11 UNL     1       0.934   0.329  -1.885  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.096   0.486  -0.753  1.00  0.00           C  
HETATM   19  C13 UNL     1      -1.258  -0.365  -1.075  1.00  0.00           C  
HETATM   20  C14 UNL     1      -1.839   0.047  -2.397  1.00  0.00           C  
HETATM   21  C15 UNL     1      -2.876   1.128  -2.281  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.905   0.541  -1.343  1.00  0.00           C  
HETATM   23  C17 UNL     1      -5.082   0.275  -1.835  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.082  -0.293  -0.956  1.00  0.00           C  
HETATM   25  O7  UNL     1      -7.210  -0.551  -1.408  1.00  0.00           O  
HETATM   26  C19 UNL     1      -5.724  -0.535   0.413  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.523  -0.242   0.839  1.00  0.00           C  
HETATM   28  C21 UNL     1      -3.427   0.345   0.033  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.193   1.706   0.636  1.00  0.00           C  
HETATM   30  C23 UNL     1      -2.262  -0.586   0.023  1.00  0.00           C  
HETATM   31  C24 UNL     1      -1.575  -0.843   1.300  1.00  0.00           C  
HETATM   32  O8  UNL     1      -1.749   0.005   2.339  1.00  0.00           O  
HETATM   33  C25 UNL     1      -0.065  -1.091   1.113  1.00  0.00           C  
HETATM   34  C26 UNL     1       0.674   0.067   0.514  1.00  0.00           C  
HETATM   35  C27 UNL     1       0.578   1.276   1.420  1.00  0.00           C  
HETATM   36  H1  UNL     1       1.907  -5.924  -2.381  1.00  0.00           H  
HETATM   37  H2  UNL     1       1.060  -6.901  -1.146  1.00  0.00           H  
HETATM   38  H3  UNL     1       2.823  -7.044  -1.267  1.00  0.00           H  
HETATM   39  H4  UNL     1       1.310  -5.282   0.434  1.00  0.00           H  
HETATM   40  H5  UNL     1       3.075  -5.309   0.171  1.00  0.00           H  
HETATM   41  H6  UNL     1       4.065  -0.036   2.748  1.00  0.00           H  
HETATM   42  H7  UNL     1       5.000   0.644   1.452  1.00  0.00           H  
HETATM   43  H8  UNL     1       2.187   4.215   1.761  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.690   4.489   2.666  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.300   4.968  -0.146  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.728   5.772   0.181  1.00  0.00           H  
HETATM   47  H12 UNL     1       4.156   6.150   1.209  1.00  0.00           H  
HETATM   48  H13 UNL     1       2.098   1.756  -0.736  1.00  0.00           H  
HETATM   49  H14 UNL     1       3.083   0.444  -1.632  1.00  0.00           H  
HETATM   50  H15 UNL     1       0.818   1.068  -2.677  1.00  0.00           H  
HETATM   51  H16 UNL     1       1.056  -0.705  -2.198  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.319   1.570  -0.767  1.00  0.00           H  
HETATM   53  H18 UNL     1      -0.805  -1.389  -1.309  1.00  0.00           H  
HETATM   54  H19 UNL     1      -1.041   0.408  -3.045  1.00  0.00           H  
HETATM   55  H20 UNL     1      -2.346  -0.825  -2.877  1.00  0.00           H  
HETATM   56  H21 UNL     1      -3.298   1.318  -3.277  1.00  0.00           H  
HETATM   57  H22 UNL     1      -2.507   2.045  -1.787  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.327   0.469  -2.881  1.00  0.00           H  
HETATM   59  H24 UNL     1      -6.481  -0.968   1.082  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.349  -0.470   1.907  1.00  0.00           H  
HETATM   61  H26 UNL     1      -3.210   1.711   1.746  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.374   2.280   0.225  1.00  0.00           H  
HETATM   63  H28 UNL     1      -4.122   2.299   0.365  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.754  -1.577  -0.287  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.902  -1.865   1.720  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.646  -0.432   3.219  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.076  -1.981   0.434  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.294  -1.349   2.126  1.00  0.00           H  
HETATM   69  H34 UNL     1       1.061   2.170   0.950  1.00  0.00           H  
HETATM   70  H35 UNL     1      -0.480   1.592   1.501  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.911   1.083   2.454  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8   16   34
CONECT    8    9    9   10
CONECT   10   11   41   42
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   43   44
CONECT   15   45   46   47
CONECT   16   17   48   49
CONECT   17   18   50   51
CONECT   18   19   34   52
CONECT   19   20   30   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   23   28
CONECT   23   24   58
CONECT   24   25   25   26
CONECT   26   27   27   59
CONECT   27   28   60
CONECT   28   29   30
CONECT   29   61   62   63
CONECT   30   31   64
CONECT   31   32   33   65
CONECT   32   66
CONECT   33   34   67   68
CONECT   34   35
CONECT   35   69   70   71
END

HMDB0015262
     RDKit          3D
Prednicarbate
 71 74  0  0  0  0  0  0  0  0999 V2000
    1.9917   -6.3051   -1.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010   -5.2094   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9748   -3.9188   -0.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -2.7634   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -2.9492    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -1.5040   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -0.2828    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2166   -0.2635    0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -1.2677    0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953    0.5357    1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    1.8348    2.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503    2.9188    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3512    2.7548    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    4.2554    1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    5.3196    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    0.7510   -1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    0.3292   -1.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.4856   -0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -0.3649   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.0466   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    1.1282   -2.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046    0.5408   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0821    0.2754   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0821   -0.2925   -0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2103   -0.5508   -1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7239   -0.5348    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -0.2420    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4274    0.3450    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    1.7058    0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -0.5864    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -0.8425    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492    0.0050    2.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -1.0915    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744    0.0671    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5778    1.2755    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068   -5.9236   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -6.9012   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232   -7.0440   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -5.2819    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0751   -5.3092    0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.0360    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001    0.6444    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    4.2146    1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    4.4886    2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    4.9685   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    5.7723    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    6.1500    1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.7564   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.4440   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.0685   -2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.7052   -2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3189    1.5698   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8051   -1.3890   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408    0.4076   -3.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3458   -0.8252   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    1.3178   -3.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5066    2.0447   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271    0.4693   -2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4805   -0.9679    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492   -0.4696    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2101    1.7110    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740    2.2805    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1220    2.2995    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.5769   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -1.8646    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458   -0.4325    3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0761   -1.9812    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -1.3489    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607    2.1698    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    1.5919    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9115    1.0830    2.4542 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34  7  1  0
 34 18  1  0
 30 19  1  0
 28 22  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
 10 41  1  0
 10 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 23 58  1  0
 26 59  1  0
 27 60  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 30 64  1  0
 31 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 35 69  1  0
 35 70  1  0
 35 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Prednicarbic acid	Generator
Batmen	HMDB
HOE-777	HMDB
Peitel	HMDB
HOE 777	HMDB
Prednisolone-17-ethylcarbonate-21-propionate	HMDB
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoic acid	HMDB
Dermatop	MeSH
2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoic acid	Generator

Chemical Formula

C₂₇H₃₆O₈

Average Molecular Weight

488.5699

Monoisotopic Molecular Weight

488.241018128

IUPAC Name

2-{14-[(ethoxycarbonyl)oxy]-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl}-2-oxoethyl propanoate

Traditional Name

prednicarbate

CAS Registry Number

73771-04-7

SMILES

CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC

InChI Identifier

InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3

InChI Key

FNPXMHRZILFCKX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
Steroid ester
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Carbonic acid diester
Cyclic alcohol
Cyclic ketone
Ketone
Carboxylic acid ester
Secondary alcohol
Carbonic acid derivative
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0015262)

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	0.0056 g/L	Not Available
LogP	2.9	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0056 g/L	ALOGPS
logP	3.08	ALOGPS
logP	3.83	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.82	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	127.8 m³·mol⁻¹	ChemAxon
Polarizability	51.39 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	215.04	31661259
DarkChem	[M-H]-	206.045	31661259
DeepCCS	[M-2H]-	240.785	30932474
DeepCCS	[M+Na]+	216.351	30932474
AllCCS	[M+H]+	214.3	32859911
AllCCS	[M+H-H2O]+	212.6	32859911
AllCCS	[M+NH4]+	215.9	32859911
AllCCS	[M+Na]+	216.4	32859911
AllCCS	[M-H]-	212.2	32859911
AllCCS	[M+Na-2H]-	214.0	32859911
AllCCS	[M+HCOO]-	216.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prednicarbate	CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC	4850.7	Standard polar	33892256
Prednicarbate	CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC	3278.5	Standard non polar	33892256
Prednicarbate	CCOC(=O)OC1(CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C(=O)COC(=O)CC	3574.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prednicarbate,1TMS,isomer #1	CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3698.2	Semi standard non polar	33892256
Prednicarbate,1TMS,isomer #2	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	3733.4	Semi standard non polar	33892256
Prednicarbate,2TMS,isomer #1	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3616.3	Semi standard non polar	33892256
Prednicarbate,2TMS,isomer #1	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	3466.6	Standard non polar	33892256
Prednicarbate,2TMS,isomer #1	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C)CC21C	4458.7	Standard polar	33892256
Prednicarbate,1TBDMS,isomer #1	CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3954.4	Semi standard non polar	33892256
Prednicarbate,1TBDMS,isomer #2	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C	3972.2	Semi standard non polar	33892256
Prednicarbate,2TBDMS,isomer #1	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4106.8	Semi standard non polar	33892256
Prednicarbate,2TBDMS,isomer #1	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	3880.9	Standard non polar	33892256
Prednicarbate,2TBDMS,isomer #1	CCOC(=O)OC1(C(=COC(=O)CC)O[Si](C)(C)C(C)(C)C)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O[Si](C)(C)C(C)(C)C)CC21C	4617.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prednicarbate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-4592500000-c168de9f1beda4a46844	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednicarbate GC-MS (1 TMS) - 70eV, Positive	splash10-0aba-7943180000-5892ea2d9f700823f8cb	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednicarbate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prednicarbate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 10V, Positive-QTOF	splash10-05g1-2005900000-381abefd98e6b2ac50d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 20V, Positive-QTOF	splash10-05mn-6016900000-7b4c81e4b395fbcc42f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 40V, Positive-QTOF	splash10-0api-4592000000-425000e1fff8e143c849	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 10V, Negative-QTOF	splash10-05g0-9000500000-27b7510bf5aef49df0c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 20V, Negative-QTOF	splash10-00di-9002100000-c9f47b9cb76563e258bd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 40V, Negative-QTOF	splash10-0ab9-9002000000-b16c5a701fb6841bffa5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 10V, Positive-QTOF	splash10-004r-0009700000-377b94085140c6df344b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 20V, Positive-QTOF	splash10-0ab9-1531900000-1d558dcbcb266bba3c01	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 40V, Positive-QTOF	splash10-0bvl-6932300000-6c4891df50040de1ee56	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 10V, Negative-QTOF	splash10-00dr-9003300000-16dde27d53c2965a4c8e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 20V, Negative-QTOF	splash10-05fr-9001000000-bbdd5c7c5a686cbe2bdd	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prednicarbate 40V, Negative-QTOF	splash10-0002-9000000000-1708a8b2a96e0e1ad0fd	2021-10-11	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 DB01130	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01130	21059682	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

47402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Prednicarbate

METLIN ID

Not Available

PubChem Compound

52421

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

Gupta AK, Chow M: A review of prednicarbate (Dermatop). Skin Therapy Lett. 2004 Dec-2005 Jan;9(10):5-6, 9. [PubMed:15657633 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Prednicarbate (HMDB0015262)

MOL for HMDB0015262 (Prednicarbate)

3D MOL for HMDB0015262 (Prednicarbate)

3D SDF for HMDB0015262 (Prednicarbate)

3D-SDF for HMDB0015262 (Prednicarbate)

PDB for HMDB0015262 (Prednicarbate)

3D PDB for HMDB0015262 (Prednicarbate)

SMILES for HMDB0015262 (Prednicarbate)

INCHI for HMDB0015262 (Prednicarbate)

Structure for HMDB0015262 (Prednicarbate)

3D Structure for HMDB0015262 (Prednicarbate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra