Hmdb loader

Showing metabocard for Propyliodone (HMDB0256841)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:26:04 UTC
Update Date2021-09-26 23:12:48 UTC
HMDB IDHMDB0256841
Secondary Accession NumbersNone
Metabolite Identification
Common NamePropyliodone
DescriptionPropyliodone, also known as dionosil oily, belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Propyliodone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propyliodone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propyliodone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256841 (Propyliodone)


  Mrv1533004261519062D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256841 (Propyliodone)

HMDB0256841
     RDKit          3D
Propyliodone
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5264   -0.0914    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.2532    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.9140   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.1075   -1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.0121   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.0630   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.1177   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.7755   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.1580   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.1631   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -1.1257   -2.0767 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.1460    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -0.1350    0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.7705    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    1.2686    3.1576 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.0711    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.8410    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.1580    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.0293    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -1.7605    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -2.0314    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.8247   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.5149   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    1.3341   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    2.0103   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.0943   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.5702    1.2839 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 16 27  1  0
M  END
Download

3D SDF for HMDB0256841 (Propyliodone)


  Mrv1533004261519062D          

 16 16  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256841

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3

> <INCHI_KEY>
ROSXARVHJNYYDO-UHFFFAOYSA-N

> <FORMULA>
C10H11I2NO3

> <MOLECULAR_WEIGHT>
447.011

> <EXACT_MASS>
446.88283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.19715888374548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetate

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
3.1313782060000004

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.171762314127285

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
79.73540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyliodone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256841 (Propyliodone)

HMDB0256841
     RDKit          3D
Propyliodone
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.5264   -0.0914    1.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657   -1.2532    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8884   -0.9140   -1.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    0.1075   -1.2758 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6293   -0.0121   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -1.0630   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    1.1177   -1.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.7755   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5728    0.1580   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8168   -0.1631   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -1.1257   -2.0767 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523    0.1460    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -0.1350    0.8681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    0.7705    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    1.2686    3.1576 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9722    1.0711    0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    0.8410    0.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1917   -0.1580    2.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319   -0.0293    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1749   -1.7605    0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -2.0314    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.8247   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -0.5149   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046    1.3341   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    2.0103   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.0943   -2.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    1.5702    1.2839 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  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16  8  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 16 27  1  0
M  END
Download

PDB for HMDB0256841 (Propyliodone)

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.669  -7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   15  I   UNK     0      12.003 -11.550   0.000  0.00  0.00           I+0
HETATM   16  I   UNK     0      14.670  -6.930   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13    8                                                       
CONECT   15   13                                                            
CONECT   16   10                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
Download

3D PDB for HMDB0256841 (Propyliodone)

COMPND    HMDB0256841
HETATM    1  C1  UNL     1       3.526  -0.091   1.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.066  -1.253   0.386  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.888  -0.914  -1.075  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.937   0.107  -1.276  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.629  -0.012  -0.884  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.255  -1.063  -0.326  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.327   1.118  -1.131  1.00  0.00           C  
HETATM    8  N1  UNL     1      -1.632   0.776  -0.642  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.573   0.158  -1.389  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.817  -0.163  -0.908  1.00  0.00           C  
HETATM   11  I1  UNL     1      -5.279  -1.126  -2.077  1.00  0.00           I  
HETATM   12  C8  UNL     1      -4.152   0.146   0.395  1.00  0.00           C  
HETATM   13  O3  UNL     1      -5.287  -0.135   0.868  1.00  0.00           O  
HETATM   14  C9  UNL     1      -3.212   0.770   1.163  1.00  0.00           C  
HETATM   15  I2  UNL     1      -3.662   1.269   3.158  1.00  0.00           I  
HETATM   16  C10 UNL     1      -1.972   1.071   0.626  1.00  0.00           C  
HETATM   17  H1  UNL     1       3.139   0.841   0.721  1.00  0.00           H  
HETATM   18  H2  UNL     1       3.192  -0.158   2.262  1.00  0.00           H  
HETATM   19  H3  UNL     1       4.632  -0.029   1.134  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.175  -1.761   0.809  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.882  -2.031   0.419  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.638  -1.825  -1.618  1.00  0.00           H  
HETATM   23  H7  UNL     1       3.861  -0.515  -1.441  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.405   1.334  -2.229  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.099   2.010  -0.669  1.00  0.00           H  
HETATM   26  H10 UNL     1      -2.342  -0.094  -2.403  1.00  0.00           H  
HETATM   27  H11 UNL     1      -1.259   1.570   1.284  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   24   25
CONECT    8    9   16
CONECT    9   10   10   26
CONECT   10   11   12
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   16   27
END
Download

SMILES for HMDB0256841 (Propyliodone)

CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1
Download

INCHI for HMDB0256841 (Propyliodone)

InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Dionosil oilyKegg
DionosilMeSH
GastrotrastMeSH
PropiodoneMeSH
Propyl 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetic acidGenerator
Chemical FormulaC10H11I2NO3
Average Molecular Weight447.011
Monoisotopic Molecular Weight446.88283
IUPAC Namepropyl 2-(3,5-diiodo-4-oxo-1,4-dihydropyridin-1-yl)acetate
Traditional Namepropyliodone
CAS Registry NumberNot Available
SMILES
CCCOC(=O)CN1C=C(I)C(=O)C(I)=C1
InChI Identifier
InChI=1S/C10H11I2NO3/c1-2-3-16-9(14)6-13-4-7(11)10(15)8(12)5-13/h4-5H,2-3,6H2,1H3
InChI KeyROSXARVHJNYYDO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Polyhalopyridine
  • Dihydropyridine
  • Aryl halide
  • Aryl iodide
  • Hydropyridine
  • Pyridine
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxylic acid ester
  • Cyclic ketone
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Organoiodide
  • Organohalogen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.28ALOGPS
logP3.13ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area46.61 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity79.74 m³·mol⁻¹ChemAxon
Polarizability31.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+175.55330932474
DeepCCS[M-H]-173.19530932474
DeepCCS[M-2H]-206.08130932474
DeepCCS[M+Na]+181.64630932474
AllCCS[M+H]+179.732859911
AllCCS[M+H-H2O]+177.132859911
AllCCS[M+NH4]+182.132859911
AllCCS[M+Na]+182.732859911
AllCCS[M-H]-172.632859911
AllCCS[M+Na-2H]-174.132859911
AllCCS[M+HCOO]-176.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PropyliodoneCCCOC(=O)CN1C=C(I)C(=O)C(I)=C13063.7Standard polar33892256
PropyliodoneCCCOC(=O)CN1C=C(I)C(=O)C(I)=C12170.2Standard non polar33892256
PropyliodoneCCCOC(=O)CN1C=C(I)C(=O)C(I)=C12468.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Propyliodone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4r-3009000000-f3e1f010f790abe5a5922017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyliodone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyliodone 10V, Negative-QTOFsplash10-000b-2009800000-3b06a2d9a772ae1ffed72017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyliodone 20V, Negative-QTOFsplash10-0zfs-2018900000-251e3e1184e53274a9d22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyliodone 40V, Negative-QTOFsplash10-0zg0-6119400000-f724bccbd94d7dbbe9912017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyliodone 10V, Positive-QTOFsplash10-0002-2002900000-3bbc5672b2abce1f2a182017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyliodone 20V, Positive-QTOFsplash10-0006-9103200000-9a7e920417bd5cde88f32017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyliodone 40V, Positive-QTOFsplash10-0006-7009000000-11ee00a347e2cbbf76342017-07-26Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB09366
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4780
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropyliodone
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]