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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:36:17 UTC

Update Date

2022-03-07 02:57:08 UTC

HMDB ID

HMDB0041685

Secondary Accession Numbers

HMDB41685

Metabolite Identification

Common Name

5'-Hydroxy-O-desmethylangolensin

Description

5'-Hydroxy-O-desmethylangolensin belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one. Based on a literature review very few articles have been published on 5'-Hydroxy-O-desmethylangolensin.

Structure

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

HMDB0041685
     RDKit          3D
5'-Hydroxy-O-desmethylangolensin
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.8169   -1.9634   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.6195    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.1637   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.0504   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.0544   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.8421   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.7503   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    1.5358   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -0.1483   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.2854   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.9423    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.8319    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -1.6441    1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    0.0098    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.7192    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -0.1294    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.2250    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    1.8615    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.9819    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.3766    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -2.6877    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.7826   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.3010   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.7173    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.5653   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.1971   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    0.2851   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -1.6799    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.3039    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.8141    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168   -0.7167   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    1.3133   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    3.0557    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    2.0187    0.7032 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12  5  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END


  Mrv0541 02271201282D          

 20 21  0  0  0  0            999 V2000
    1.5004   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3583   -2.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9293   -2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2149   -2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3575   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.8098    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041685

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8,16-19H,1H3

> <INCHI_KEY>
MPGFHNNVFUGPOX-UHFFFAOYSA-N

> <FORMULA>
C15H14O5

> <MOLECULAR_WEIGHT>
274.2687

> <EXACT_MASS>
274.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.978325625499885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.3439581459999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.499741874100634

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.947700309211625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8379913872391915

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.68080000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041685
     RDKit          3D
5'-Hydroxy-O-desmethylangolensin
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.8169   -1.9634   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.6195    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.1637   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.0504   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.0544   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.8421   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.7503   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    1.5358   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -0.1483   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.2854   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.9423    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.8319    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -1.6441    1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    0.0098    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.7192    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -0.1294    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.2250    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    1.8615    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.9819    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.3766    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -2.6877    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.7826   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.3010   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.7173    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.5653   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.1971   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    0.2851   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -1.6799    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.3039    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.8141    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168   -0.7167   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    1.3133   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    3.0557    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    2.0187    0.7032 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12  5  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

HEADER    PROTEIN                                 27-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-FEB-12         0                                  
HETATM    1  C   UNK     0       2.801  -0.798   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.801  -2.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.134  -3.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.468  -2.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.802  -3.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.802  -4.648   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.135  -5.418   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.468  -5.418   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.134  -4.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.467  -3.108   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.467  -4.648   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.133  -2.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.200  -3.108   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.200  -4.648   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.534  -2.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.534  -0.798   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.868  -0.028   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.200  -0.028   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.133  -0.798   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.200   1.512   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   19                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18   12                                                       
CONECT   20   18                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0041685
HETATM    1  C1  UNL     1      -0.817  -1.963  -0.235  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.665  -0.620   0.501  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.277   0.164  -0.293  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.217   1.050  -1.078  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.715   0.054  -0.296  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.502   0.842  -1.136  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.878   0.750  -1.177  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.635   1.536  -2.011  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.536  -0.148  -0.367  1.00  0.00           C  
HETATM   10  O3  UNL     1       5.920  -0.285  -0.365  1.00  0.00           O  
HETATM   11  C8  UNL     1       3.793  -0.942   0.475  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.393  -0.832   0.501  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.654  -1.644   1.364  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.030   0.010   0.406  1.00  0.00           C  
HETATM   15  C11 UNL     1      -3.178  -0.719   0.192  1.00  0.00           C  
HETATM   16  C12 UNL     1      -4.437  -0.129   0.102  1.00  0.00           C  
HETATM   17  C13 UNL     1      -4.554   1.225   0.230  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.803   1.861   0.146  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.421   1.982   0.445  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.190   1.377   0.530  1.00  0.00           C  
HETATM   21  H1  UNL     1      -1.200  -2.688   0.501  1.00  0.00           H  
HETATM   22  H2  UNL     1      -1.516  -1.783  -1.096  1.00  0.00           H  
HETATM   23  H3  UNL     1       0.108  -2.301  -0.707  1.00  0.00           H  
HETATM   24  H4  UNL     1      -0.455  -0.717   1.555  1.00  0.00           H  
HETATM   25  H5  UNL     1       1.982   1.565  -1.789  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.163   2.197  -2.609  1.00  0.00           H  
HETATM   27  H7  UNL     1       6.499   0.285  -0.975  1.00  0.00           H  
HETATM   28  H8  UNL     1       4.254  -1.680   1.148  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.141  -2.304   1.960  1.00  0.00           H  
HETATM   30  H10 UNL     1      -3.113  -1.814   0.093  1.00  0.00           H  
HETATM   31  H11 UNL     1      -5.317  -0.717  -0.066  1.00  0.00           H  
HETATM   32  H12 UNL     1      -6.636   1.313  -0.012  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.562   3.056   0.541  1.00  0.00           H  
HETATM   34  H14 UNL     1      -1.341   2.019   0.703  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   14   24
CONECT    3    4    4    5
CONECT    5    6    6   12
CONECT    6    7   25
CONECT    7    8    9    9
CONECT    8   26
CONECT    9   10   11
CONECT   10   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   29
CONECT   14   15   15   20
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18   19
CONECT   18   32
CONECT   19   20   20   33
CONECT   20   34
END

HMDB0041685
     RDKit          3D
5'-Hydroxy-O-desmethylangolensin
 34 35  0  0  0  0  0  0  0  0999 V2000
   -0.8169   -1.9634   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -0.6195    0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2771    0.1637   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165    1.0504   -1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    0.0544   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.8421   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783    0.7503   -1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6349    1.5358   -2.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -0.1483   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199   -0.2854   -0.3653 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927   -0.9423    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3932   -0.8319    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -1.6441    1.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296    0.0098    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -0.7192    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4366   -0.1294    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5539    1.2250    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    1.8615    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4212    1.9819    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896    1.3766    0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1997   -2.6877    0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.7826   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -2.3010   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548   -0.7173    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823    1.5653   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    2.1971   -2.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4992    0.2851   -0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537   -1.6799    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -2.3039    1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1128   -1.8141    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3168   -0.7167   -0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6357    1.3133   -0.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5623    3.0557    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3414    2.0187    0.7032 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 12  5  1  0
 20 14  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  6 25  1  0
  8 26  1  0
 10 27  1  0
 11 28  1  0
 13 29  1  0
 15 30  1  0
 16 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₅

Average Molecular Weight

274.2687

Monoisotopic Molecular Weight

274.084123558

IUPAC Name

2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

Traditional Name

2-(4-hydroxyphenyl)-1-(2,4,5-trihydroxyphenyl)propan-1-one

CAS Registry Number

Not Available

SMILES

CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)11-6-13(18)14(19)7-12(11)17/h2-8,16-19H,1H3

InChI Key

MPGFHNNVFUGPOX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-methyldeoxybenzoin flavonoids. These are flavonoids with a structure based on a 1,2-diphenyl-2-propan-2-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Alpha-methyldeoxybenzoin flavonoids

Sub Class

Not Available

Direct Parent

Alpha-methyldeoxybenzoin flavonoids

Alternative Parents

Substituents

Alpha-methyldeoxybenzoin flavonoid
Stilbene
Alkyl-phenylketone
Phenylketone
Hydroxyquinol derivative
Phenylpropane
Benzoyl
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041685)
Cell membrane (HMDB: HMDB0041685)

Excreta

Biofluid or Excreta

Urine (PMID: 14698210)

Source

Exogenous

Exogenous (HMDB: HMDB0041685)

Food

Food (HMDB: HMDB0041685)

Endogenous

Plant

Plant (HMDB: HMDB0041685)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041685)

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
Water Solubility	0.14 g/L	ALOGPS
logP	2.56	ALOGPS
logP	3.34	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.95	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	73.68 m³·mol⁻¹	ChemAxon
Polarizability	26.98 Å³	ChemAxon
Number of Rings	2	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
DarkChem	[M+H]+	163.53	31661259
DarkChem	[M-H]-	165.763	31661259
DeepCCS	[M+H]+	165.855	30932474
DeepCCS	[M-H]-	163.497	30932474
DeepCCS	[M-2H]-	196.423	30932474
DeepCCS	[M+Na]+	171.948	30932474
AllCCS	[M+H]+	163.2	32859911
AllCCS	[M+H-H2O]+	159.3	32859911
AllCCS	[M+NH4]+	166.7	32859911
AllCCS	[M+Na]+	167.8	32859911
AllCCS	[M-H]-	163.4	32859911
AllCCS	[M+Na-2H]-	163.1	32859911
AllCCS	[M+HCOO]-	162.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.3 minutes	32390414
Predicted by Siyang on May 30, 2022	12.2523 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.48 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	24.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1852.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	281.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	134.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	275.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	645.7 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	540.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	98.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	984.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	428.5 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	1349.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	354.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	380.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	436.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	204.8 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	170.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxy-O-desmethylangolensin	CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1	3889.6	Standard polar	33892256
5'-Hydroxy-O-desmethylangolensin	CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1	2646.1	Standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin	CC(C(=O)C1=C(O)C=C(O)C(O)=C1)C1=CC=C(O)C=C1	2764.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5'-Hydroxy-O-desmethylangolensin,1TMS,isomer #1	CC(C(=O)C1=CC(O)=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	2702.5	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TMS,isomer #2	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C1O)C1=CC=C(O)C=C1	2660.2	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TMS,isomer #3	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O)C1=CC=C(O)C=C1	2681.2	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TMS,isomer #4	CC(C(=O)C1=CC(O)=C(O)C=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	2647.7	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TMS,isomer #1	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	2598.8	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TMS,isomer #2	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	2607.5	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TMS,isomer #3	CC(C(=O)C1=CC(O)=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2591.2	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TMS,isomer #4	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O)C1=CC=C(O)C=C1	2602.1	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TMS,isomer #5	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	2611.9	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TMS,isomer #6	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	2626.1	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TMS,isomer #1	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O)C=C1	2591.0	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TMS,isomer #2	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2643.1	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TMS,isomer #3	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2641.9	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TMS,isomer #4	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O)C1=CC=C(O[Si](C)(C)C)C=C1	2610.5	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,4TMS,isomer #1	CC(C(=O)C1=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C=C1O[Si](C)(C)C)C1=CC=C(O[Si](C)(C)C)C=C1	2670.9	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #1	CC(C(=O)C1=CC(O)=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3010.5	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #2	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1O)C1=CC=C(O)C=C1	2966.6	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #3	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O)C1=CC=C(O)C=C1	2969.7	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,1TBDMS,isomer #4	CC(C(=O)C1=CC(O)=C(O)C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	2965.9	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #1	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3139.3	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #2	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3131.8	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #3	CC(C(=O)C1=CC(O)=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3160.9	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #4	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O)C1=CC=C(O)C=C1	3124.6	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #5	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3201.3	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,2TBDMS,isomer #6	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3183.1	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #1	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O)C=C1	3329.2	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #2	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3424.5	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #3	CC(C(=O)C1=CC(O)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3415.5	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,3TBDMS,isomer #4	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3395.3	Semi standard non polar	33892256
5'-Hydroxy-O-desmethylangolensin,4TBDMS,isomer #1	CC(C(=O)C1=CC(O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1	3639.7	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 - 5'-Hydroxy-O-desmethylangolensin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-84c9c86efd998760b0f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxy-O-desmethylangolensin GC-MS (4 TMS) - 70eV, Positive	splash10-0002-3321290000-1537badd5303b593e437	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxy-O-desmethylangolensin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 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 - 5'-Hydroxy-O-desmethylangolensin 10V, Positive-QTOF	splash10-004i-0490000000-eeb1016688848829ad0d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 20V, Positive-QTOF	splash10-0002-1930000000-2326f177c2d677d20673	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 40V, Positive-QTOF	splash10-00r2-2900000000-6d81d5aca155132c6f30	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 10V, Negative-QTOF	splash10-00di-0190000000-14b59ca6777100bc3961	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 20V, Negative-QTOF	splash10-00dj-0490000000-6ffb3f20f389de6de24d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 40V, Negative-QTOF	splash10-00bd-6920000000-b4f9bc9fe306eacc5811	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 10V, Positive-QTOF	splash10-004i-0190000000-7fd8d63248297348af97	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 20V, Positive-QTOF	splash10-00dj-0910000000-357155e654a5935e18a7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 40V, Positive-QTOF	splash10-00di-3900000000-d9a5207cd93e9b81f448	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 10V, Negative-QTOF	splash10-00di-0090000000-7dbb1e549f6404042b70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 20V, Negative-QTOF	splash10-00di-1980000000-137bf13d314700c93ce4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5'-Hydroxy-O-desmethylangolensin 40V, Negative-QTOF	splash10-00r6-4910000000-ad934ef5c571a66c9414	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Consuming polyphenols described by Phenol-Explorer entry 843	14698210	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

FDB029846

KNApSAcK ID

Not Available

Chemspider ID

8101150

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9925515

PDB ID

Not Available

ChEBI ID

174612

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

5'-Hydroxy-O-desmethylangolensin → 6-{2,4-dihydroxy-5-[2-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5'-Hydroxy-O-desmethylangolensin → 3,4,5-trihydroxy-6-{4-[1-oxo-1-(2,4,5-trihydroxyphenyl)propan-2-yl]phenoxy}oxane-2-carboxylic acid	details
5'-Hydroxy-O-desmethylangolensin → 6-{2,5-dihydroxy-4-[2-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details
5'-Hydroxy-O-desmethylangolensin → 6-{4,5-dihydroxy-2-[2-(4-hydroxyphenyl)propanoyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Enzyme Details

2. Sulfotransferase 1A3

General function:: sulfotransferase activity
Specific function:: Sulfotransferase that utilizes 3'-phospho-5'-adenylyl sulfate (PAPS) as sulfonate donor to catalyze the sulfate conjugation of phenolic monoamines (neurotransmitters such as dopamine, norepinephrine and serotonin) and phenolic and catechol drugs.
Gene Name:: SULT1A3
Uniprot ID:: P0DMM9
Molecular weight:: 34195.96

Reactions

5'-Hydroxy-O-desmethylangolensin → {4-[1-oxo-1-(2,4,5-trihydroxyphenyl)propan-2-yl]phenyl}oxidanesulfonic acid	details

Showing metabocard for 5'-Hydroxy-O-desmethylangolensin (HMDB0041685)

MOL for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

3D MOL for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

3D SDF for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

3D-SDF for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

PDB for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

3D PDB for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

SMILES for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

INCHI for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

Structure for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

3D Structure for HMDB0041685 (5'-Hydroxy-O-desmethylangolensin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions

Reactions