Showing metabocard for 2-acetylphloroglucinol (MMDBc0054155)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 22:56:23 UTC
Update Date2025-01-16 00:47:51 UTC
Metabolite IDMMDBc0054155
Metabolite Identification
Common Name2-acetylphloroglucinol
Description2',4',6'-Trihydroxyacetophenone is found in fruits. 2',4',6'-Trihydroxyacetophenone is isolated from bark of Prunus domestica (plum
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9234813bc0>


  Mrv0541 02241219422D          

 12 12  0  0  0  0            999 V2000
   -0.7147    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9234813bc0>

HMDB0029644
     RDKit          3D
2',4',6'-Trihydroxyacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.5563   -1.1990   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.1741    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.1520    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.3179    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.8219   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.0470   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.7186   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    0.4879    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.6226    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.6017    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.5383    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    2.7097    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.7958    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -1.0955   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -1.6872   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -2.8711   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.6246   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.1824   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    2.5923    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    2.8465    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9234813bc0>


  Mrv0541 02241219422D          

 12 12  0  0  0  0            999 V2000
   -0.7147    1.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    0.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054155

> <DATABASE_NAME>
MIME

> <SMILES>
CC(=O)C1=C(O)C=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3

> <INCHI_KEY>
XLEYFDVVXLMULC-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
15.714898738712883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4,6-trihydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
1.9201973696666665

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.661057531867726

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.025663637699132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6064821925904793

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
42.403499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trihydroxyacetophenone

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9234813bc0>

HMDB0029644
     RDKit          3D
2',4',6'-Trihydroxyacetophenone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.5563   -1.1990   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.1741    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.1520    0.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    0.3179    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -0.8219   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -2.0470   -0.1706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.7186   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3289    0.4879    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.6226    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    1.6017    0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1251    1.5383    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652    2.7097    0.2253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.7958    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -1.0955   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -1.6872   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -2.8711   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -1.6246   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -0.1824   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    2.5923    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    2.8465    0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  7 17  1  0
  9 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for #<Metabolite:0x00007f9234813bc0>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.334   3.463   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   2.694   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334   3.463   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.665   1.155   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.665   1.155   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334  -1.154   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -1.924   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -1.154   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.463   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    9                                                  
CONECT    6    2    5    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11    7   10                                                       
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for #<Metabolite:0x00007f9234813bc0>

COMPND    HMDB0029644
HETATM    1  C1  UNL     1      -2.556  -1.199  -0.090  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.946   0.174   0.021  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.727   1.152   0.106  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.508   0.318   0.027  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.297  -0.822  -0.072  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.323  -2.047  -0.171  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.688  -0.719  -0.069  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.329   0.488   0.028  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.712   0.623   0.033  1.00  0.00           O  
HETATM   10  C7  UNL     1       1.548   1.602   0.124  1.00  0.00           C  
HETATM   11  C8  UNL     1       0.125   1.538   0.125  1.00  0.00           C  
HETATM   12  O4  UNL     1      -0.565   2.710   0.225  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.331  -1.796   0.802  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.687  -1.095  -0.061  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.355  -1.687  -1.049  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.259  -2.871  -0.242  1.00  0.00           H  
HETATM   17  H5  UNL     1       2.273  -1.625  -0.147  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.296  -0.182  -0.036  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.990   2.592   0.204  1.00  0.00           H  
HETATM   20  H8  UNL     1      -1.517   2.846   0.241  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    6   16
CONECT    7    8    8   17
CONECT    8    9   10
CONECT    9   18
CONECT   10   11   11   19
CONECT   11   12
CONECT   12   20
END
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SMILES for #<Metabolite:0x00007f9234813bc0>

CC(=O)C1=C(O)C=C(O)C=C1O
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INCHI for #<Metabolite:0x00007f9234813bc0>

InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
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Synonyms
ValueSource
2,4,6-TrihydroxyacetophenoneChEBI
2-AcetylphloroglucinolChEBI
AcetophloroglucineChEBI
AcetylphloroglucinolChEBI
MonoacetylphloroglucinolChEBI
PhloracetophenoneChEBI
PhloroacetophenoneChEBI
THAPChEBI
1-(2,4, 6-Trihydroxyphenyl)ethanoneHMDB
1-(2,4,6-Trihydroxyphenyl)-ethanoneHMDB
1-(2,4,6-Trihydroxyphenyl)ethanoneHMDB
1-(2,4,6-Trihydroxyphenyl)ethanone, 9ciHMDB
2',4',6'-Trihydroxy-acetophenoneHMDB
2',4',6'-Trihydroxyacetophenone monohydrateHMDB
2-Acetyl-1,3,5-benzenetriolHMDB
Acetophenone, 2',4',6'-trihydroxy- (8ci)HMDB
AcetophloroglucinolHMDB
PhloracetopheneHMDB
2,4,6-Trihydroxy-acetophenoneHMDB
4-mono-Hydroxy-acetophenoneHMDB
2,4,-Dihydroxy-acetophenoneHMDB
2,4,6-THAHMDB
Molecular FormulaC8H8O4
Average Mass168.1467
Monoisotopic Mass168.042258744
IUPAC Name1-(2,4,6-trihydroxyphenyl)ethan-1-one
Traditional Name2,4,6-trihydroxyacetophenone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=C(O)C=C(O)C=C1O
InChI Identifier
InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
InChI KeyXLEYFDVVXLMULC-UHFFFAOYSA-N