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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:22:14 UTC

Update Date

2021-09-26 22:53:40 UTC

HMDB ID

HMDB0245283

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde

Description

2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. Based on a literature review very few articles have been published on 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 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

HMDB0245283
     RDKit          3D
2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.6840    3.3759    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.9943   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.1029   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.5190   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.5990   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    1.0874   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.3618    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.2770   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.9607   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.7391   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -1.1582   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -2.4897   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -3.5005   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.2327   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.6571   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.9853    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    3.5299    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    3.7369   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    3.9219    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.5582    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.7592   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.5068   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -3.6885    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -3.2467   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -4.4244   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.5952    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5688    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.0697    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END

  Mrv1652309112100222D          

 16 16  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 O   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
    0.0000    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
   -0.7145   -0.4125    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245283

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(=CC(OC)=C1OC)C(=O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O5/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-6H,1-3H3

> <INCHI_KEY>
OWONHIWZFXFPFS-UHFFFAOYSA-N

> <FORMULA>
C11H12O5

> <MOLECULAR_WEIGHT>
224.212

> <EXACT_MASS>
224.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.97592476178473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.1475502136666664

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.235706483777737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.456345067967321

> <JCHEM_POLAR_SURFACE_AREA>
61.830000000000005

> <JCHEM_REFRACTIVITY>
56.706700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245283
     RDKit          3D
2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.6840    3.3759    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.9943   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.1029   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.5190   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.5990   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    1.0874   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.3618    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.2770   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.9607   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.7391   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -1.1582   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -2.4897   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -3.5005   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.2327   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.6571   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.9853    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    3.5299    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    3.7369   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    3.9219    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.5582    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.7592   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.5068   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -3.6885    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -3.2467   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -4.4244   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.5952    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5688    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.0697    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11                                                            
CONECT   13    5   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245283
HETATM    1  C1  UNL     1      -1.684   3.376   0.069  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.962   1.994  -0.067  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.898   1.103  -0.130  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.388   1.519  -0.063  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.446   0.599  -0.129  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.789   1.087  -0.054  1.00  0.00           C  
HETATM    7  O2  UNL     1       2.968   2.362   0.070  1.00  0.00           O  
HETATM    8  C6  UNL     1       3.976   0.277  -0.106  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.986  -0.961  -0.223  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.149  -0.739  -0.262  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.177  -1.158  -0.329  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.446  -2.490  -0.461  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.530  -3.501  -0.536  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.185  -0.233  -0.262  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.493  -0.657  -0.330  1.00  0.00           O  
HETATM   16  C11 UNL     1      -3.171  -0.985   0.871  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.131   3.530   1.013  1.00  0.00           H  
HETATM   18  H2  UNL     1      -1.118   3.737  -0.826  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.659   3.922   0.170  1.00  0.00           H  
HETATM   20  H4  UNL     1       0.651   2.558   0.041  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.977   0.759  -0.040  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.907  -1.507  -0.319  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.903  -3.688   0.505  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.362  -3.247  -1.233  1.00  0.00           H  
HETATM   25  H9  UNL     1      -0.010  -4.424  -0.897  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.056  -1.595   0.589  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.518  -1.569   1.539  1.00  0.00           H  
HETATM   28  H12 UNL     1      -3.524  -0.070   1.401  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3
CONECT    3    4    4   14
CONECT    4    5   20
CONECT    5    6   10   10
CONECT    6    7    7    8
CONECT    8    9    9   21
CONECT   10   11   22
CONECT   11   12   14   14
CONECT   12   13
CONECT   13   23   24   25
CONECT   14   15
CONECT   15   16
CONECT   16   26   27   28
END

HMDB0245283
     RDKit          3D
2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde
 28 28  0  0  0  0  0  0  0  0999 V2000
   -1.6840    3.3759    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9620    1.9943   -0.0675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.1029   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    1.5190   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.5990   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890    1.0874   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.3618    0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765    0.2770   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857   -0.9607   -0.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487   -0.7391   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766   -1.1582   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -2.4897   -0.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5297   -3.5005   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1847   -0.2327   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4934   -0.6571   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706   -0.9853    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    3.5299    1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    3.7369   -0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590    3.9219    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6514    2.5582    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770    0.7592   -0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -1.5068   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -3.6885    0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3617   -3.2467   -1.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0103   -4.4244   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0558   -1.5952    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178   -1.5688    1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240   -0.0697    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  5 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 14  3  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  4 20  1  0
  8 21  1  0
 10 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
 16 26  1  0
 16 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₂O₅

Average Molecular Weight

224.212

Monoisotopic Molecular Weight

224.068473486

IUPAC Name

2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde

Traditional Name

2-oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)C(=O)C=O

InChI Identifier

InChI=1S/C11H12O5/c1-14-9-4-7(8(13)6-12)5-10(15-2)11(9)16-3/h4-6H,1-3H3

InChI Key

OWONHIWZFXFPFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetaldehydes

Direct Parent

Phenylacetaldehydes

Alternative Parents

Substituents

Phenylacetaldehyde
Phenoxy compound
Methoxybenzene
Aryl ketone
Phenol ether
Benzoyl
Anisole
Alkyl aryl ether
Alpha-ketoaldehyde
Ketone
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	1.01	ALOGPS
logP	1.15	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.71 m³·mol⁻¹	ChemAxon
Polarizability	21.98 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
DeepCCS	[M+H]+	151.461	30932474
DeepCCS	[M-H]-	149.103	30932474
DeepCCS	[M-2H]-	183.035	30932474
DeepCCS	[M+Na]+	158.406	30932474
AllCCS	[M+H]+	148.8	32859911
AllCCS	[M+H-H2O]+	144.9	32859911
AllCCS	[M+NH4]+	152.5	32859911
AllCCS	[M+Na]+	153.5	32859911
AllCCS	[M-H]-	149.1	32859911
AllCCS	[M+Na-2H]-	149.4	32859911
AllCCS	[M+HCOO]-	149.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde	COC1=CC(=CC(OC)=C1OC)C(=O)C=O	2705.2	Standard polar	33892256
2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde	COC1=CC(=CC(OC)=C1OC)C(=O)C=O	1744.8	Standard non polar	33892256
2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde	COC1=CC(=CC(OC)=C1OC)C(=O)C=O	1908.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kb-1910000000-2070d0feb71f7173b375	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 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 - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 10V, Positive-QTOF	splash10-004i-0290000000-f643347fc41276f6bad8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 20V, Positive-QTOF	splash10-004i-0490000000-952f0aeb70ba7d38bc32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 40V, Positive-QTOF	splash10-003s-9500000000-52d2c89931b94163efa6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 10V, Negative-QTOF	splash10-00di-0390000000-ddaf30c91ee307e9e8d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 20V, Negative-QTOF	splash10-00r2-0930000000-70d5468f6943f5f28234	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde 40V, Negative-QTOF	splash10-014j-1900000000-dcee1040b932fbc5c36a	2021-10-12	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

251685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

285542

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 2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde (HMDB0245283)

MOL for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

3D MOL for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

3D SDF for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

3D-SDF for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

PDB for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

3D PDB for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

SMILES for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

INCHI for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

Structure for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

3D Structure for HMDB0245283 (2-Oxo-2-(3,4,5-trimethoxyphenyl)acetaldehyde)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra