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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:40:12 UTC

Update Date

2021-09-26 22:57:27 UTC

HMDB ID

HMDB0247645

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propafenone glucuronide

Description

Propafenone glucuronide belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review a significant number of articles have been published on Propafenone glucuronide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propafenone glucuronide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propafenone glucuronide 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

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


  Mrv1652310041723332D          

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M  END

HMDB0247645
     RDKit          3D
Propafenone glucuronide
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M  END


  Mrv1652310041723332D          

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 28 14  1  0  0  0  0
 28 15  1  0  0  0  0
 29 20  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 26  2  0  0  0  0
 34 26  1  0  0  0  0
 35 16  1  0  0  0  0
 35 21  1  0  0  0  0
 36 18  1  0  0  0  0
 36 27  1  0  0  0  0
 37 25  1  0  0  0  0
 37 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247645

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO9/c1-2-14-28-15-18(36-27-24(32)22(30)23(31)25(37-27)26(33)34)16-35-21-11-7-6-10-19(21)20(29)13-12-17-8-4-3-5-9-17/h3-11,18,22-25,27-28,30-32H,2,12-16H2,1H3,(H,33,34)

> <INCHI_KEY>
DPSCUTCAFODJSS-UHFFFAOYSA-N

> <FORMULA>
C27H35NO9

> <MOLECULAR_WEIGHT>
517.575

> <EXACT_MASS>
517.231181711

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.03801440041199

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.38570482942143486

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228234006727861

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.913340418538812

> <JCHEM_PKA_STRONGEST_BASIC>
9.550915775910077

> <JCHEM_POLAR_SURFACE_AREA>
154.78

> <JCHEM_REFRACTIVITY>
132.48709999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247645
     RDKit          3D
Propafenone glucuronide
 72 74  0  0  0  0  0  0  0  0999 V2000
    3.1902   -0.2258   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.6869   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.0326   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.9671   -1.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.4953   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.4778   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.1320    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.5065    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.1694    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.5343    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.2080    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.4596    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.0849    1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.6028    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    2.0531    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.5743    1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    2.8696    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    3.3180    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.1157    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    3.5275    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    4.2553    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    5.6086    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    6.2418    2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    5.4730    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.8787   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.2660   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -2.7547    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.5471    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -3.2057    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2454   -3.1320    1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -3.8854    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -3.1149   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -4.0478   -0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -3.7763   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -4.3148   -3.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -2.7522   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -3.3991   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.4251   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7626   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -0.9062   -3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.9959   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.5939   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.3982   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.8131   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5022   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.0317   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.4124   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.3677   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.5441    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.0389    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -2.1772    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -3.2916    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.9776    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.4792    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.2717    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    3.7901    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    3.9251    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    2.4336    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    2.4446    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396    3.7541    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    6.2171    3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    7.2954    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    5.9980    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.7035   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -1.4549    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -4.6180    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388   -2.2635   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631   -3.9855   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -4.5574   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -5.3233   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.9651   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -3.7256   -2.5621 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14  9  1  0
 24 19  1  0
 36 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 26 64  1  0
 28 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
M  END

HEADER    PROTEIN                                 04-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-OCT-17         0                                  
HETATM    1  C   UNK     0       6.462   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.462  -3.382   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.382   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.692  -2.048   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.932   0.619   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.702   1.953   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.772  -2.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.462  -0.715   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.392   0.619   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.932   3.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.772   0.619   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.312   0.619   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.772   5.954   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.082   7.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.392   5.954   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -0.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.622   7.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.622   1.953   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.082   1.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.392   3.286   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.622  12.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.082  12.622   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.392  11.288   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.312  11.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.772  11.288   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.622   9.955   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      10.312   5.954   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0      10.312   3.286   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      13.392  13.956   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      10.312  13.956   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      14.932  11.288   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       8.002   9.955   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.002  12.622   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.622   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      13.392   8.621   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.082   9.955   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   14                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4   17                                                       
CONECT    9    5   17                                                       
CONECT   10    6   19                                                       
CONECT   11    7   21                                                       
CONECT   12   13   17                                                       
CONECT   13   12   20                                                       
CONECT   14    2   28                                                       
CONECT   15   18   28                                                       
CONECT   16   18   35                                                       
CONECT   17    8    9   12                                                  
CONECT   18   15   16   36                                                  
CONECT   19   10   20   21                                                  
CONECT   20   13   19   29                                                  
CONECT   21   11   19   35                                                  
CONECT   22   23   24   30                                                  
CONECT   23   22   25   31                                                  
CONECT   24   22   27   32                                                  
CONECT   25   23   26   37                                                  
CONECT   26   25   33   34                                                  
CONECT   27   24   36   37                                                  
CONECT   28   14   15                                                       
CONECT   29   20                                                            
CONECT   30   22                                                            
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   26                                                            
CONECT   34   26                                                            
CONECT   35   16   21                                                       
CONECT   36   18   27                                                       
CONECT   37   25   27                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   78    0
END

COMPND    HMDB0247645
HETATM    1  C1  UNL     1       3.190  -0.226  -2.549  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.067   0.687  -2.154  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.716   0.033  -2.204  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.294   0.967  -1.818  1.00  0.00           N  
HETATM    5  C4  UNL     1      -1.622   0.495  -1.803  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.964  -0.478  -0.727  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.845   0.132   0.665  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.594   0.507   1.070  1.00  0.00           O  
HETATM    9  C7  UNL     1       0.558  -0.169   1.323  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.714  -1.534   1.237  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.884  -2.208   1.498  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.973  -1.460   1.871  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.842  -0.085   1.966  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.677   0.603   1.709  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.549   2.053   1.807  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.439   2.574   1.518  1.00  0.00           O  
HETATM   17  C14 UNL     1       2.705   2.870   2.236  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.565   3.318   1.053  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.678   4.116   1.651  1.00  0.00           C  
HETATM   20  C17 UNL     1       5.871   3.527   2.028  1.00  0.00           C  
HETATM   21  C18 UNL     1       6.902   4.255   2.581  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.704   5.609   2.748  1.00  0.00           C  
HETATM   23  C20 UNL     1       5.531   6.242   2.388  1.00  0.00           C  
HETATM   24  C21 UNL     1       4.516   5.473   1.834  1.00  0.00           C  
HETATM   25  O3  UNL     1      -3.323  -0.879  -0.910  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.387  -2.266  -1.017  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.084  -2.755   0.075  1.00  0.00           O  
HETATM   28  C23 UNL     1      -5.440  -2.547   0.064  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.013  -3.206   1.255  1.00  0.00           C  
HETATM   30  O5  UNL     1      -7.245  -3.132   1.452  1.00  0.00           O  
HETATM   31  O6  UNL     1      -5.218  -3.885   2.133  1.00  0.00           O  
HETATM   32  C25 UNL     1      -6.131  -3.115  -1.181  1.00  0.00           C  
HETATM   33  O7  UNL     1      -7.120  -4.048  -0.784  1.00  0.00           O  
HETATM   34  C26 UNL     1      -5.086  -3.776  -2.018  1.00  0.00           C  
HETATM   35  O8  UNL     1      -5.572  -4.315  -3.187  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.995  -2.752  -2.292  1.00  0.00           C  
HETATM   37  O9  UNL     1      -3.060  -3.399  -3.105  1.00  0.00           O  
HETATM   38  H1  UNL     1       4.024   0.425  -2.951  1.00  0.00           H  
HETATM   39  H2  UNL     1       3.630  -0.763  -1.686  1.00  0.00           H  
HETATM   40  H3  UNL     1       2.923  -0.906  -3.380  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.258   0.996  -1.100  1.00  0.00           H  
HETATM   42  H5  UNL     1       2.115   1.594  -2.802  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.511  -0.398  -3.221  1.00  0.00           H  
HETATM   44  H7  UNL     1       0.715  -0.813  -1.495  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.075   1.502  -0.961  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.927   0.032  -2.780  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.287   1.412  -1.724  1.00  0.00           H  
HETATM   48  H11 UNL     1      -1.364  -1.368  -0.778  1.00  0.00           H  
HETATM   49  H12 UNL     1      -2.369  -0.544   1.416  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.533   1.039   0.653  1.00  0.00           H  
HETATM   51  H14 UNL     1      -0.137  -2.177   0.960  1.00  0.00           H  
HETATM   52  H15 UNL     1       1.971  -3.292   1.419  1.00  0.00           H  
HETATM   53  H16 UNL     1       3.887  -1.978   2.075  1.00  0.00           H  
HETATM   54  H17 UNL     1       3.724   0.479   2.261  1.00  0.00           H  
HETATM   55  H18 UNL     1       3.315   2.272   2.934  1.00  0.00           H  
HETATM   56  H19 UNL     1       2.357   3.790   2.774  1.00  0.00           H  
HETATM   57  H20 UNL     1       2.946   3.925   0.393  1.00  0.00           H  
HETATM   58  H21 UNL     1       3.992   2.434   0.558  1.00  0.00           H  
HETATM   59  H22 UNL     1       5.941   2.445   1.858  1.00  0.00           H  
HETATM   60  H23 UNL     1       7.840   3.754   2.869  1.00  0.00           H  
HETATM   61  H24 UNL     1       7.486   6.217   3.177  1.00  0.00           H  
HETATM   62  H25 UNL     1       5.384   7.295   2.523  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.613   5.998   1.562  1.00  0.00           H  
HETATM   64  H27 UNL     1      -2.362  -2.704  -0.955  1.00  0.00           H  
HETATM   65  H28 UNL     1      -5.628  -1.455   0.152  1.00  0.00           H  
HETATM   66  H29 UNL     1      -5.629  -4.618   2.699  1.00  0.00           H  
HETATM   67  H30 UNL     1      -6.639  -2.263  -1.689  1.00  0.00           H  
HETATM   68  H31 UNL     1      -7.863  -3.985  -1.414  1.00  0.00           H  
HETATM   69  H32 UNL     1      -4.603  -4.557  -1.381  1.00  0.00           H  
HETATM   70  H33 UNL     1      -5.562  -5.323  -3.112  1.00  0.00           H  
HETATM   71  H34 UNL     1      -4.453  -1.965  -2.912  1.00  0.00           H  
HETATM   72  H35 UNL     1      -2.293  -3.726  -2.562  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45
CONECT    5    6   46   47
CONECT    6    7   25   48
CONECT    7    8   49   50
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   51
CONECT   11   12   12   52
CONECT   12   13   53
CONECT   13   14   14   54
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   20   24
CONECT   20   21   59
CONECT   21   22   22   60
CONECT   22   23   61
CONECT   23   24   24   62
CONECT   24   63
CONECT   25   26
CONECT   26   27   36   64
CONECT   27   28
CONECT   28   29   32   65
CONECT   29   30   30   31
CONECT   31   66
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   36   69
CONECT   35   70
CONECT   36   37   71
CONECT   37   72
END

HMDB0247645
     RDKit          3D
Propafenone glucuronide
 72 74  0  0  0  0  0  0  0  0999 V2000
    3.1902   -0.2258   -2.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    0.6869   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    0.0326   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    0.9671   -1.8183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6219    0.4953   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9637   -0.4778   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8446    0.1320    0.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.5065    1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583   -0.1694    1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.5343    1.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -2.2080    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.4596    1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8417   -0.0849    1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.6028    1.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492    2.0531    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393    2.5743    1.5184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7050    2.8696    2.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    3.3180    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.1157    1.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8708    3.5275    2.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9018    4.2553    2.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    5.6086    2.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    6.2418    2.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161    5.4730    1.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.8787   -0.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872   -2.2660   -1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -2.7547    0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -2.5471    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -3.2057    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2454   -3.1320    1.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2178   -3.8854    2.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1314   -3.1149   -1.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1200   -4.0478   -0.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856   -3.7763   -2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -4.3148   -3.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9947   -2.7522   -2.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -3.3991   -3.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239    0.4251   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -0.7626   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233   -0.9062   -3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    0.9959   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154    1.5939   -2.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -0.3982   -3.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7148   -0.8131   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0747    1.5022   -0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265    0.0317   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.4124   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -1.3677   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694   -0.5441    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    1.0389    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1373   -2.1772    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714   -3.2916    1.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -1.9776    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    0.4792    2.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    2.2717    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    3.7901    2.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    3.9251    0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    2.4336    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9413    2.4446    1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8396    3.7541    2.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4858    6.2171    3.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    7.2954    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130    5.9980    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620   -2.7035   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279   -1.4549    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287   -4.6180    2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6388   -2.2635   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8631   -3.9855   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025   -4.5574   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5621   -5.3233   -3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527   -1.9651   -2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -3.7256   -2.5621 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  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  6 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 28 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 14  9  1  0
 24 19  1  0
 36 26  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  5 46  1  0
  5 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
 10 51  1  0
 11 52  1  0
 12 53  1  0
 13 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 21 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 26 64  1  0
 28 65  1  0
 31 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 35 70  1  0
 36 71  1  0
 37 72  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylate	HMDB

Chemical Formula

C₂₇H₃₅NO₉

Average Molecular Weight

517.575

Monoisotopic Molecular Weight

517.231181711

IUPAC Name

3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C27H35NO9/c1-2-14-28-15-18(36-27-24(32)22(30)23(31)25(37-27)26(33)34)16-35-21-11-7-6-10-19(21)20(29)13-12-17-8-4-3-5-9-17/h3-11,18,22-25,27-28,30-32H,2,12-16H2,1H3,(H,33,34)

InChI Key

DPSCUTCAFODJSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl-phenylketone
Butyrophenone
Glycosyl compound
O-glycosyl compound
Phenylketone
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Beta-hydroxy acid
Alkyl aryl ether
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Amino acid or derivatives
Amino acid
Ketone
Secondary alcohol
Ether
Secondary aliphatic amine
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Secondary amine
Polyol
Acetal
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0145174)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.61	ALOGPS
logP	-0.39	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.78 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	132.49 m³·mol⁻¹	ChemAxon
Polarizability	55.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	212.909	30932474
DeepCCS	[M-H]-	210.552	30932474
DeepCCS	[M-2H]-	243.685	30932474
DeepCCS	[M+Na]+	219.003	30932474
AllCCS	[M+H]+	223.7	32859911
AllCCS	[M+H-H2O]+	222.0	32859911
AllCCS	[M+NH4]+	225.3	32859911
AllCCS	[M+Na]+	225.7	32859911
AllCCS	[M-H]-	214.1	32859911
AllCCS	[M+Na-2H]-	216.1	32859911
AllCCS	[M+HCOO]-	218.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.854 minutes	33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1735.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	200.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	189.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	106.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	370.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	440.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	557.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	838.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	500.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1305.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	322.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	333.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	274.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	60.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propafenone glucuronide	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(O)C(O)C1O)C(O)=O	4301.0	Standard polar	33892256
Propafenone glucuronide	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(O)C(O)C1O)C(O)=O	4003.7	Standard non polar	33892256
Propafenone glucuronide	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(O)C(O)C1O)C(O)=O	4179.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propafenone glucuronide,3TMS,isomer #4	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3849.7	Semi standard non polar	33892256
Propafenone glucuronide,3TMS,isomer #4	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3739.2	Standard non polar	33892256
Propafenone glucuronide,3TMS,isomer #4	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4730.1	Standard polar	33892256
Propafenone glucuronide,4TMS,isomer #1	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3793.9	Semi standard non polar	33892256
Propafenone glucuronide,4TMS,isomer #1	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3743.9	Standard non polar	33892256
Propafenone glucuronide,4TMS,isomer #1	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	4421.8	Standard polar	33892256
Propafenone glucuronide,4TMS,isomer #4	CCCN(CC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4018.8	Semi standard non polar	33892256
Propafenone glucuronide,4TMS,isomer #4	CCCN(CC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3743.0	Standard non polar	33892256
Propafenone glucuronide,4TMS,isomer #4	CCCN(CC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4652.1	Standard polar	33892256
Propafenone glucuronide,5TMS,isomer #1	CCCN(CC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3958.5	Semi standard non polar	33892256
Propafenone glucuronide,5TMS,isomer #1	CCCN(CC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	3758.7	Standard non polar	33892256
Propafenone glucuronide,5TMS,isomer #1	CCCN(CC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)[Si](C)(C)C	4362.5	Standard polar	33892256
Propafenone glucuronide,3TBDMS,isomer #4	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4424.2	Semi standard non polar	33892256
Propafenone glucuronide,3TBDMS,isomer #4	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4259.9	Standard non polar	33892256
Propafenone glucuronide,3TBDMS,isomer #4	CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4873.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_3_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid GC-MS (TMS_4_2) - 70eV, Positive	Not Available	2021-11-03	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 - Propafenone glucuronide 10V, Positive-QTOF	splash10-0f6x-2239170000-b36c73a64f6c32c48105	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 20V, Positive-QTOF	splash10-0006-8696000000-a80c5b7580e9002b7eec	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 40V, Positive-QTOF	splash10-0006-9871000000-ad1549bfb39c65259fe4	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 10V, Negative-QTOF	splash10-00ou-5898770000-91fb0a8bd1c24b06b0d9	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 20V, Negative-QTOF	splash10-004i-2191100000-4cf95f05966c955c6e9d	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 40V, Negative-QTOF	splash10-004i-5591000000-3a5dfbd66357739bebf8	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 10V, Positive-QTOF	splash10-00kf-1558090000-aee30486632efbdf1ce3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 20V, Positive-QTOF	splash10-00mp-6930040000-49671b8029fac4be6999	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 40V, Positive-QTOF	splash10-014i-4930000000-f9bf4e2fef98bd9e2400	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 10V, Negative-QTOF	splash10-014i-0511290000-647802d0bfcf7306d8bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 20V, Negative-QTOF	splash10-056r-2961000000-e90649b3582658bd7ee0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Propafenone glucuronide 40V, Negative-QTOF	splash10-0a4i-3952000000-b83e3a593e4e7f1924fb	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14156650

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

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 ]

Showing metabocard for Propafenone glucuronide (HMDB0247645)

MOL for HMDB0247645 (Propafenone glucuronide)

3D MOL for HMDB0247645 (Propafenone glucuronide)

3D SDF for HMDB0247645 (Propafenone glucuronide)

3D-SDF for HMDB0247645 (Propafenone glucuronide)

PDB for HMDB0247645 (Propafenone glucuronide)

3D PDB for HMDB0247645 (Propafenone glucuronide)

SMILES for HMDB0247645 (Propafenone glucuronide)

INCHI for HMDB0247645 (Propafenone glucuronide)

Structure for HMDB0247645 (Propafenone glucuronide)

3D Structure for HMDB0247645 (Propafenone glucuronide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra