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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (13) Show 13 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015661

Secondary Accession Numbers

HMDB15661

Metabolite Identification

Common Name

Fospropofol

Description

Fospropofol, also known as lusedra or aquavan, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. After in-vivo conversion of fospropofol into propofol by endothelial alkaline phosphatase, propofol crosses the blood-brain barrier, binds to GABA-A receptors and acts as an agonist. Fospropofol is a drug which is used for monitored anaesthesia care sedation in patients undergoing diagnostic procedures like bronchoscopy and colonscopy or minor surgical procedures like arthroscopy and bunionectomy. . Fospropofol is an extremely weak basic (essentially neutral) compound (based on its pKa). Unlike propofol, fospropofol is water soluble and can be administered in an aqueous solution. It is a prodrug and gets converted into Propofol in the liver. Overdosage may lead to cardiorespiratory depression, formic acid toxicity (methanol toxicity-like effects), and/or phosphate-induced hypocalemia. The metabolite, formaldehyde, is quickly oxidized into formic acid by glutathione dependent and independent dehydrogenases and erythrocytes.

Structure

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

HMDB0015661
     RDKit          3D
Fospropofol
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.4370   -3.7157   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -2.6759    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -2.8235    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -1.3603   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.2780    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.1310    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.0445   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    1.0139   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.2716   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    3.2615   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    3.0578    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.1975   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.1733   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.1245   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.1719   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    0.1638   -0.1262 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3017   -0.7994    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.2534   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.7250    0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -4.6109   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -3.2999   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -3.9040   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -3.0190    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.8872    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.2192    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.5916   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -2.2131    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.0788    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.9764   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    2.0067   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    4.1527   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    3.6868   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.7740   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    2.4675    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.5213   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    3.9342    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.3249    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    1.2641    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -1.0073   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    2.2894   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 12  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 19 40  1  0
M  END


  Mrv1652305171818082D          

 19 19  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015661

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)

> <INCHI_KEY>
QVNNONOFASOXQV-UHFFFAOYSA-N

> <FORMULA>
C13H21O5P

> <MOLECULAR_WEIGHT>
288.2766

> <EXACT_MASS>
288.112660294

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
29.139163553776857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[2,6-bis(propan-2-yl)phenoxy]methoxy}phosphonic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.602025750666667

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.495518029066194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4372194016772424

> <JCHEM_PKA_STRONGEST_BASIC>
-4.973727492789276

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
72.87749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fospropofol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015661
     RDKit          3D
Fospropofol
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.4370   -3.7157   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -2.6759    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -2.8235    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -1.3603   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.2780    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.1310    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.0445   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    1.0139   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.2716   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    3.2615   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    3.0578    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.1975   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.1733   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.1245   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.1719   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    0.1638   -0.1262 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3017   -0.7994    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.2534   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.7250    0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -4.6109   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -3.2999   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -3.9040   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -3.0190    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.8872    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.2192    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.5916   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -2.2131    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.0788    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.9764   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    2.0067   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    4.1527   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    3.6868   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.7740   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    2.4675    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.5213   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    3.9342    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.3249    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    1.2641    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -1.0073   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    2.2894   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 12  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 19 40  1  0
M  END

HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   16  P   UNK     0      -5.335   1.540   0.000  0.00  0.00           P+0
HETATM   17  O   UNK     0      -6.668   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.565   0.206   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.105   2.874   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0015661
HETATM    1  C1  UNL     1      -1.437  -3.716  -0.728  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.763  -2.676   0.181  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.637  -2.823   0.491  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.401  -1.360  -0.053  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.783  -1.278   0.237  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.478  -0.131   0.175  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.854   1.045  -0.184  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.506   1.014  -0.475  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.876   2.272  -0.915  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.945   3.262  -1.433  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.159   3.058   0.147  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.770  -0.197  -0.406  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.546  -0.173  -0.698  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.699   0.124  -0.050  1.00  0.00           C  
HETATM   15  O2  UNL     1       2.796  -0.172  -0.953  1.00  0.00           O  
HETATM   16  P1  UNL     1       4.244   0.164  -0.126  1.00  0.00           P  
HETATM   17  O3  UNL     1       4.302  -0.799   1.065  1.00  0.00           O  
HETATM   18  O4  UNL     1       5.540  -0.253  -1.140  1.00  0.00           O  
HETATM   19  O5  UNL     1       4.337   1.725   0.435  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.835  -4.611  -0.655  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.368  -3.300  -1.790  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.468  -3.904  -0.486  1.00  0.00           H  
HETATM   23  H4  UNL     1      -1.293  -3.019   1.214  1.00  0.00           H  
HETATM   24  H5  UNL     1       0.885  -3.887   0.826  1.00  0.00           H  
HETATM   25  H6  UNL     1       0.888  -2.219   1.421  1.00  0.00           H  
HETATM   26  H7  UNL     1       1.298  -2.592  -0.353  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.255  -2.213   0.532  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.564  -0.079   0.407  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.434   1.976  -0.201  1.00  0.00           H  
HETATM   30  H11 UNL     1      -0.250   2.007  -1.800  1.00  0.00           H  
HETATM   31  H12 UNL     1      -1.452   4.153  -1.910  1.00  0.00           H  
HETATM   32  H13 UNL     1      -2.411   3.687  -0.509  1.00  0.00           H  
HETATM   33  H14 UNL     1      -2.690   2.774  -2.079  1.00  0.00           H  
HETATM   34  H15 UNL     1       0.047   2.467   1.050  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.770   3.521  -0.243  1.00  0.00           H  
HETATM   36  H17 UNL     1      -0.749   3.934   0.515  1.00  0.00           H  
HETATM   37  H18 UNL     1       1.964  -0.325   0.892  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.851   1.264   0.017  1.00  0.00           H  
HETATM   39  H20 UNL     1       6.060  -1.007  -0.756  1.00  0.00           H  
HETATM   40  H21 UNL     1       4.877   2.289  -0.187  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4   23
CONECT    3   24   25   26
CONECT    4    5    5   12
CONECT    5    6   27
CONECT    6    7    7   28
CONECT    7    8   29
CONECT    8    9   12   12
CONECT    9   10   11   30
CONECT   10   31   32   33
CONECT   11   34   35   36
CONECT   12   13
CONECT   13   14
CONECT   14   15   37   38
CONECT   15   16
CONECT   16   17   17   18   19
CONECT   18   39
CONECT   19   40
END

HMDB0015661
     RDKit          3D
Fospropofol
 40 40  0  0  0  0  0  0  0  0999 V2000
   -1.4370   -3.7157   -0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -2.6759    0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -2.8235    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006   -1.3603   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.2780    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783   -0.1310    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.0445   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    1.0139   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.2716   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448    3.2615   -1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587    3.0578    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -0.1975   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464   -0.1733   -0.6980 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988    0.1245   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -0.1719   -0.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    0.1638   -0.1262 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3017   -0.7994    1.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5397   -0.2534   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    1.7250    0.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -4.6109   -0.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3676   -3.2999   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -3.9040   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930   -3.0190    1.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -3.8872    0.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8878   -2.2192    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -2.5916   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -2.2131    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.0788    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.9764   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498    2.0067   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    4.1527   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4109    3.6868   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901    2.7740   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    2.4675    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7697    3.5213   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7495    3.9342    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640   -0.3249    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506    1.2641    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597   -1.0073   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    2.2894   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  8 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 16 19  1  0
 12  4  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
 14 37  1  0
 14 38  1  0
 18 39  1  0
 19 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Lusedra	HMDB
Fospropofol disodium	HMDB
Methanol, (2,6-bis(1-methylethyl)phenoxy)-, dihydrogen phosphate, disodium salt	HMDB
Aquavan	HMDB
{[2,6-bis(propan-2-yl)phenoxy]methoxy}phosphonate	Generator
Fospropofol	MeSH

Chemical Formula

C₁₃H₂₁O₅P

Average Molecular Weight

288.2766

Monoisotopic Molecular Weight

288.112660294

IUPAC Name

{[2,6-bis(propan-2-yl)phenoxy]methoxy}phosphonic acid

Traditional Name

fospropofol

CAS Registry Number

258516-87-9

SMILES

CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O

InChI Identifier

InChI=1S/C13H21O5P/c1-9(2)11-6-5-7-12(10(3)4)13(11)17-8-18-19(14,15)16/h5-7,9-10H,8H2,1-4H3,(H2,14,15,16)

InChI Key

QVNNONOFASOXQV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Cumenes

Direct Parent

Cumenes

Alternative Parents

Substituents

Phenylpropane
Cumene
Phenoxy compound
Phenol ether
Monoalkyl phosphate
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0015661)
Membrane (HMDB: HMDB0015661)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.71 g/L	ALOGPS
logP	2.23	ALOGPS
logP	3.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	1.44	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	72.88 m³·mol⁻¹	ChemAxon
Polarizability	29.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.982	31661259
DarkChem	[M-H]-	163.919	31661259
DeepCCS	[M+H]+	157.009	30932474
DeepCCS	[M-H]-	154.651	30932474
DeepCCS	[M-2H]-	187.537	30932474
DeepCCS	[M+Na]+	163.476	30932474
AllCCS	[M+H]+	165.4	32859911
AllCCS	[M+H-H2O]+	162.0	32859911
AllCCS	[M+NH4]+	168.5	32859911
AllCCS	[M+Na]+	169.4	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	166.9	32859911
AllCCS	[M+HCOO]-	167.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fospropofol	CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O	2714.2	Standard polar	33892256
Fospropofol	CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O	1938.7	Standard non polar	33892256
Fospropofol	CC(C)C1=CC=CC(C(C)C)=C1OCOP(O)(O)=O	2080.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fospropofol,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O)O[Si](C)(C)C	1987.4	Semi standard non polar	33892256
Fospropofol,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O)O[Si](C)(C)C	1937.2	Standard non polar	33892256
Fospropofol,1TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O)O[Si](C)(C)C	2773.9	Standard polar	33892256
Fospropofol,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2017.6	Semi standard non polar	33892256
Fospropofol,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2032.5	Standard non polar	33892256
Fospropofol,2TMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2441.8	Standard polar	33892256
Fospropofol,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2242.4	Semi standard non polar	33892256
Fospropofol,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2135.1	Standard non polar	33892256
Fospropofol,1TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2889.6	Standard polar	33892256
Fospropofol,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2474.6	Semi standard non polar	33892256
Fospropofol,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2383.3	Standard non polar	33892256
Fospropofol,2TBDMS,isomer #1	CC(C)C1=CC=CC(C(C)C)=C1OCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2682.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Fospropofol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9610000000-96197934c8dd427d84bc	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fospropofol 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 - Fospropofol 10V, Positive-QTOF	splash10-0002-9460000000-77d9f6f35e06e586586b	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 20V, Positive-QTOF	splash10-01ot-9830000000-6a695cd3d40280487012	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 40V, Positive-QTOF	splash10-01qa-9800000000-2ead84a2c2e827349728	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 10V, Negative-QTOF	splash10-000i-6190000000-ccb0ef8d15b189274cd5	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 20V, Negative-QTOF	splash10-004i-9000000000-a05f7f83bcc46e892604	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 40V, Negative-QTOF	splash10-004i-9000000000-f43f690bddd2f24c47c6	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 10V, Positive-QTOF	splash10-000i-2390000000-7c86240b3a58e75ab5a2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 20V, Positive-QTOF	splash10-002r-1930000000-b89742e8a68fc5b76c46	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 40V, Positive-QTOF	splash10-000x-9810000000-29bec296079fdf66a1c7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 10V, Negative-QTOF	splash10-000i-2090000000-079d943d19c33bea5398	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 20V, Negative-QTOF	splash10-004i-9000000000-2dd173dfe9a30642b89d	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fospropofol 40V, Negative-QTOF	splash10-004i-9000000000-5f4b7c7826ff5a7f1302	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06716	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06716	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06716

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

Fospropofol

METLIN ID

Not Available

PubChem Compound

3038498

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

Schywalsky M, Ihmsen H, Tzabazis A, Fechner J, Burak E, Vornov J, Schwilden H: Pharmacokinetics and pharmacodynamics of the new propofol prodrug GPI 15715 in rats. Eur J Anaesthesiol. 2003 Mar;20(3):182-90. [PubMed:12650488 ]
Garnock-Jones KP, Scott LJ: Fospropofol. Drugs. 2010 Mar 5;70(4):469-77. doi: 10.2165/11204450-000000000-00000. [PubMed:20205488 ]
Bengalorkar GM, Bhuvana K, Sarala N, Kumar T: Fospropofol: clinical pharmacology. J Anaesthesiol Clin Pharmacol. 2011 Jan;27(1):79-83. [PubMed:21804712 ]
Patwardhan A, Edelmayer R, Annabi E, Price T, Malan P, Dussor G: Receptor specificity defines algogenic properties of propofol and fospropofol. Anesth Analg. 2012 Oct;115(4):837-40. Epub 2012 May 14. [PubMed:22584560 ]

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Cytochrome P450 3A4

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:: CYP3A4
Uniprot ID:: P08684
Molecular weight:: 57255.585

References

Enzyme Details

2. Cytochrome P450 2C9

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. This enzyme contributes to the wide pharmacokinetics variability of the metabolism of drugs such as S-warfarin, diclofenac, phenytoin, tolbutamide and losartan.
Gene Name:: CYP2C9
Uniprot ID:: P11712
Molecular weight:: 55627.365

References

Enzyme Details

3. Cytochrome P450 2C19

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
Gene Name:: CYP2C19
Uniprot ID:: P33261
Molecular weight:: 55944.565

References

Enzyme Details

4. Cytochrome P450 2E1

General function:: Involved in monooxygenase activity
Specific function:: Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:: CYP2E1
Uniprot ID:: P05181
Molecular weight:: 56848.42

References

Enzyme Details

5. Cytochrome P450 2C18

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics.
Gene Name:: CYP2C18
Uniprot ID:: P33260
Molecular weight:: 55710.075

References

Enzyme Details

6. Cytochrome P450 2B6

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:: CYP2B6
Uniprot ID:: P20813
Molecular weight:: 56277.81

References

Enzyme Details

7. Cytochrome P450 1A2

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Most active in catalyzing 2-hydroxylation. Caffeine is metabolized primarily by cytochrome CYP1A2 in the liver through an initial N3-demethylation. Also acts in the metabolism of aflatoxin B1 and acetaminophen. Participates in the bioactivation of carcinogenic aromatic and heterocyclic amines. Catalizes the N-hydroxylation of heterocyclic amines and the O-deethylation of phenacetin.
Gene Name:: CYP1A2
Uniprot ID:: P05177
Molecular weight:: 58406.915

References

Enzyme Details

8. Cytochrome P450 2C8

General function:: Involved in monooxygenase activity
Specific function:: Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. In the epoxidation of arachidonic acid it generates only 14,15- and 11,12-cis-epoxyeicosatrienoic acids. It is the principal enzyme responsible for the metabolism the anti-cancer drug paclitaxel (taxol).
Gene Name:: CYP2C8
Uniprot ID:: P10632
Molecular weight:: 55824.275

References

Enzyme Details

9. Cytochrome P450 2A6

General function:: Involved in monooxygenase activity
Specific function:: Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:: CYP2A6
Uniprot ID:: P11509
Molecular weight:: 56517.005

References

Enzyme Details

10. Gamma-aminobutyric acid receptor subunit beta-2

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRB2
Uniprot ID:: P47870
Molecular weight:: 59149.9

References

Only showing the first 10 proteins. There are 13 proteins in total.

Show all enzymes and transporters

Showing metabocard for Fospropofol (HMDB0015661)

MOL for HMDB0015661 (Fospropofol)

3D MOL for HMDB0015661 (Fospropofol)

3D SDF for HMDB0015661 (Fospropofol)

3D-SDF for HMDB0015661 (Fospropofol)

PDB for HMDB0015661 (Fospropofol)

3D PDB for HMDB0015661 (Fospropofol)

SMILES for HMDB0015661 (Fospropofol)

INCHI for HMDB0015661 (Fospropofol)

Structure for HMDB0015661 (Fospropofol)

3D Structure for HMDB0015661 (Fospropofol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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