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Showing metabocard for phlorisobutyrophenone (HMDB0304461)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:57:34 UTC
Update Date2021-09-24 09:57:34 UTC
HMDB IDHMDB0304461
Secondary Accession NumbersNone
Metabolite Identification
Common Namephlorisobutyrophenone
DescriptionPhlorisobutyrophenone, also known as 2-methyl-1-(2,4,6-trihydroxyphenyl)-1-propanone or 1-isobutanoyl-2,4,6-trihydroxybenzene, is a member of the class of compounds known as alkyl-phenylketones. Alkyl-phenylketones are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Phlorisobutyrophenone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Phlorisobutyrophenone can be found in a number of food items such as chickpea, common cabbage, angelica, and swamp cabbage, which makes phlorisobutyrophenone a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304461 (phlorisobutyrophenone)


  Mrv1533004251508102D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 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
    2.1434    1.2375    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
    0.7145   -0.4125    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
    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
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3D MOL for HMDB0304461 (phlorisobutyrophenone)

HMDB0304461
     RDKit          3D
phlorisobutyrophenone
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.0298    1.8252    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.3457   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.4443    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.2550   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -0.7327   -2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -0.3537   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.9506   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.4519   -2.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.0366   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -0.5710    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -0.6591    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    0.0197    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.1059    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.7041    1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.1506    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    2.3935   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.1485   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    0.2761   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.2041    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.2558    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.9689    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.5243   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.4952   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.0800    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.3888    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.0569    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
M  END
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3D SDF for HMDB0304461 (phlorisobutyrophenone)


  Mrv1533004251508102D          

 14 14  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 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
    2.1434    1.2375    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
    0.7145   -0.4125    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
    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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304461

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3

> <INCHI_KEY>
BNEBXEZRBLYBCZ-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.440361282634058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
3.163719495

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.66938998097212

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.962921691509975

> <JCHEM_PKA_STRONGEST_BASIC>
-4.609749792763593

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
51.60490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304461 (phlorisobutyrophenone)

HMDB0304461
     RDKit          3D
phlorisobutyrophenone
 26 26  0  0  0  0  0  0  0  0999 V2000
   -2.0298    1.8252    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729    0.3457   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -0.4443    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0686   -0.2550   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545   -0.7327   -2.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336   -0.3537   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -0.9506   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -1.4519   -2.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657   -1.0366   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060   -0.5710    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537   -0.6591    0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    0.0197    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    0.1059    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0029    0.7041    1.5897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    2.1506    1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8437    2.3935   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781    2.1485   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    0.2761   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    0.2041    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -1.2558    1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5261   -0.9689    1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -1.5243   -3.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.4952   -1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    0.0800    0.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.3888    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2675    1.0569    2.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  8 22  1  0
  9 23  1  0
 11 24  1  0
 12 25  1  0
 14 26  1  0
M  END
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PDB for HMDB0304461 (phlorisobutyrophenone)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0304461 (phlorisobutyrophenone)

COMPND    HMDB0304461
HETATM    1  C1  UNL     1      -2.030   1.825   0.110  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.173   0.346  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.535  -0.444   1.112  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.069  -0.255  -0.915  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.454  -0.733  -2.045  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.334  -0.354  -0.557  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.222  -0.951  -1.460  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.890  -1.452  -2.690  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.566  -1.037  -1.061  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.006  -0.571   0.138  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.354  -0.659   0.534  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.154   0.020   1.044  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.826   0.106   0.652  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.003   0.704   1.590  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.182   2.151   1.138  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.844   2.394  -0.463  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.078   2.149  -0.367  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.142   0.276  -0.759  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.616   0.204   1.981  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.816  -1.256   1.311  1.00  0.00           H  
HETATM   21  H7  UNL     1      -3.526  -0.969   1.006  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.085  -1.524  -3.202  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.265  -1.495  -1.747  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.991   0.080   0.320  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.508   0.389   1.996  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.267   1.057   2.471  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   10   23
CONECT   10   11   12
CONECT   11   24
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   26
END
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SMILES for HMDB0304461 (phlorisobutyrophenone)

CC(C)C(=O)C1=C(O)C=C(O)C=C1O
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INCHI for HMDB0304461 (phlorisobutyrophenone)

InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isobutanoyl-2,4,6-trihydroxybenzeneChEBI
1-Isobutyryl-2,4,6-trihydroxybenzeneChEBI
2-IsobutanoylphloroglucinolChEBI
PhlorisobutanophenoneChEBI
PhlorisobutyrophenoneChEBI
2-Methyl-1-(2,4,6-trihydroxyphenyl)-1-propanoneKegg
UTX-52MeSH
2-Methyl-1-(2,4,6-trihydroxyphenyl)propan-1-oneChEBI
Chemical FormulaC10H12O4
Average Molecular Weight196.202
Monoisotopic Molecular Weight196.073558866
IUPAC Name2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
Traditional Name2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
CAS Registry NumberNot Available
SMILES
CC(C)C(=O)C1=C(O)C=C(O)C=C1O
InChI Identifier
InChI=1S/C10H12O4/c1-5(2)10(14)9-7(12)3-6(11)4-8(9)13/h3-5,11-13H,1-2H3
InChI KeyBNEBXEZRBLYBCZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acylphloroglucinol derivative
  • Benzenetriol
  • Phloroglucinol derivative
  • Phenylpropane
  • Aryl alkyl ketone
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Vinylogous acid
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP1.8ALOGPS
logP3.16ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.96ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.6 m³·mol⁻¹ChemAxon
Polarizability19.44 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
AllCCS[M+H]+142.06632859911
AllCCS[M+H-H2O]+137.94432859911
AllCCS[M+Na]+147.0132859911
AllCCS[M+NH4]+145.90432859911
AllCCS[M-H]-141.60932859911
AllCCS[M+Na-2H]-142.26432859911
AllCCS[M+HCOO]-143.06932859911
DeepCCS[M+H]+146.93630932474
DeepCCS[M-H]-144.57830932474
DeepCCS[M-2H]-178.82230932474
DeepCCS[M+Na]+154.14230932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 10V, Positive-QTOFsplash10-0002-0900000000-a62414daad47a0fe83882015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 20V, Positive-QTOFsplash10-006t-4900000000-6bd396012daef02e2a072015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 40V, Positive-QTOFsplash10-05i3-9500000000-4640bcc49a80087864532015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 10V, Negative-QTOFsplash10-0002-0900000000-139121b8eb1d8022300b2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 20V, Negative-QTOFsplash10-004i-1900000000-17e67236ee864c47ddef2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 40V, Negative-QTOFsplash10-004i-4900000000-8484e065521afea6d65a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 10V, Negative-QTOFsplash10-0002-0900000000-3fa6590d885bd13074802021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 20V, Negative-QTOFsplash10-002b-0900000000-7b6ac0b56e84f93d4dd02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 40V, Negative-QTOFsplash10-00nf-9200000000-bab0c3ff031da36c44982021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 10V, Positive-QTOFsplash10-0002-5900000000-14aa7c9618a213db05f52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 20V, Positive-QTOFsplash10-0006-9100000000-716cec9f3dc9566eef622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - phlorisobutyrophenone 40V, Positive-QTOFsplash10-0uxu-9700000000-9e3bd7c790d78a12ef2e2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB031107
KNApSAcK IDNot Available
Chemspider ID4483791
KEGG Compound IDC07351
BioCyc IDCPD-7104
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5326317
PDB IDNot Available
ChEBI ID133419
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 ReferencesNot Available