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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:11 UTC

Update Date

2022-03-07 02:52:42 UTC

HMDB ID

HMDB0030811

Secondary Accession Numbers

HMDB30811

Metabolite Identification

Common Name

Prudomestin

Description

Prudomestin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. Thus, prudomestin is considered to be a flavonoid. Prudomestin has been detected, but not quantified in, european plums (Prunus domestica) and fruits. This could make prudomestin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Prudomestin.

Structure

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

HMDB0030811
     RDKit          3D
Prudomestin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.5022   -0.9078   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -1.6137   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9707   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -1.7667   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -1.2514   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.1363   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.6290   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -0.2827   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.0611   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.9730    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -2.2936    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -2.9722    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.6274    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -1.6463    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.6875   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    1.7505   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.0332   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.4042   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    2.3702   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    3.5821   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.9514   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    2.9298   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.9056   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.3711   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -0.5054   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801   -0.1131    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -1.6407   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.8426   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9220   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.9310    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -4.0473    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.5545    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -2.6055    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    0.9635    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    3.9095   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    3.9099   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    1.9735   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.0004   -0.3894 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  7  2  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END


  Mrv0541 02241217382D          

 24 26  0  0  0  0            999 V2000
   -2.7143   -0.4328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -1.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.8836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    0.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137    0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9741   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5327   -2.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915   -2.9310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910   -2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3118   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2722    0.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9216    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.5493    0.0000 C   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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030811

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3

> <INCHI_KEY>
HLSIOUXODPWHFI-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.52951888277514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.448087576

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.03937072620772

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.966828285806991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9327842631549705

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.82679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prudomestin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030811
     RDKit          3D
Prudomestin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.5022   -0.9078   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -1.6137   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9707   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -1.7667   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -1.2514   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.1363   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.6290   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -0.2827   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.0611   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.9730    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -2.2936    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -2.9722    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.6274    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -1.6463    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.6875   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    1.7505   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.0332   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.4042   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    2.3702   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    3.5821   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.9514   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    2.9298   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.9056   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.3711   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -0.5054   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801   -0.1131    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -1.6407   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.8426   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9220   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.9310    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -4.0473    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.5545    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -2.6055    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    0.9635    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    3.9095   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    3.9099   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    1.9735   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.0004   -0.3894 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  7  2  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

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  O   UNK     0      -5.067  -0.808   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.794  -1.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.794  -3.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.448  -3.931   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.522  -5.383   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.934   0.646   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.280   1.395   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.626   0.559   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.552  -0.892   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.206  -1.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.934  -0.938   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.244  -0.850   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.588  -1.686   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.516  -3.137   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.861  -3.975   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.171  -5.471   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.170  -3.885   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.102  -3.183   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.102  -1.599   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.449  -0.762   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.375   0.689   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.587   1.601   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.972   1.308   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.972   2.892   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4                                                            
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   13                                                  
CONECT   12   13   19                                                       
CONECT   13   11   12   14                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   14   16   18                                                  
CONECT   18    4   17   19                                                  
CONECT   19   12   18   20                                                  
CONECT   20    2   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    8   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0030811
HETATM    1  C1  UNL     1       6.502  -0.908  -0.346  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.285  -1.614  -0.262  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.044  -0.971  -0.252  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.923  -1.767  -0.166  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.654  -1.251  -0.148  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.471   0.136  -0.220  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.090   0.629  -0.197  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.890  -0.283  -0.109  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.131   0.061  -0.083  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.053  -0.973   0.010  1.00  0.00           C  
HETATM   11  O3  UNL     1      -2.629  -2.294   0.068  1.00  0.00           O  
HETATM   12  C9  UNL     1      -2.347  -2.972   1.273  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.384  -0.627   0.039  1.00  0.00           C  
HETATM   14  O4  UNL     1      -5.347  -1.646   0.132  1.00  0.00           O  
HETATM   15  C11 UNL     1      -4.769   0.688  -0.020  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.856   1.751  -0.114  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.322   3.033  -0.169  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.521   1.404  -0.144  1.00  0.00           C  
HETATM   19  C14 UNL     1      -1.564   2.370  -0.234  1.00  0.00           C  
HETATM   20  O6  UNL     1      -1.816   3.582  -0.292  1.00  0.00           O  
HETATM   21  C15 UNL     1      -0.218   1.951  -0.260  1.00  0.00           C  
HETATM   22  O7  UNL     1       0.757   2.930  -0.351  1.00  0.00           O  
HETATM   23  C16 UNL     1       2.592   0.906  -0.304  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.880   0.371  -0.322  1.00  0.00           C  
HETATM   25  H1  UNL     1       6.714  -0.505  -1.347  1.00  0.00           H  
HETATM   26  H2  UNL     1       6.580  -0.113   0.427  1.00  0.00           H  
HETATM   27  H3  UNL     1       7.317  -1.641  -0.112  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.024  -2.843  -0.109  1.00  0.00           H  
HETATM   29  H5  UNL     1       0.812  -1.922  -0.080  1.00  0.00           H  
HETATM   30  H6  UNL     1      -1.265  -2.931   1.535  1.00  0.00           H  
HETATM   31  H7  UNL     1      -2.640  -4.047   1.222  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.914  -2.555   2.138  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.036  -2.605   0.175  1.00  0.00           H  
HETATM   34  H10 UNL     1      -5.814   0.964   0.003  1.00  0.00           H  
HETATM   35  H11 UNL     1      -3.954   3.910  -0.232  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.527   3.910  -0.397  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.545   1.973  -0.363  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.755   1.000  -0.389  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8   21   21
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   13
CONECT   11   12
CONECT   12   30   31   32
CONECT   13   14   15   15
CONECT   14   33
CONECT   15   16   34
CONECT   16   17   18   18
CONECT   17   35
CONECT   18   19
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   36
CONECT   23   24   24   37
CONECT   24   38
END

HMDB0030811
     RDKit          3D
Prudomestin
 38 40  0  0  0  0  0  0  0  0999 V2000
    6.5022   -0.9078   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -1.6137   -0.2618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -0.9707   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9226   -1.7667   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6542   -1.2514   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.1363   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0898    0.6290   -0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -0.2827   -0.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1310    0.0611   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.9730    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6293   -2.2936    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -2.9722    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3843   -0.6274    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3473   -1.6463    0.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7690    0.6875   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    1.7505   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217    3.0332   -0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.4042   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5638    2.3702   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165    3.5821   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2178    1.9514   -0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574    2.9298   -0.3508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923    0.9056   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8798    0.3711   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141   -0.5054   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5801   -0.1131    0.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3171   -1.6407   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -2.8426   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.9220   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -2.9310    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396   -4.0473    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9141   -2.5545    2.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358   -2.6055    0.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    0.9635    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    3.9095   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265    3.9099   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5447    1.9735   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547    1.0004   -0.3894 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 21  7  2  0
 18  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 15 34  1  0
 17 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,7-Trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one	HMDB
5,7-Dihydroxy-4',8-dimethoxyflavonol	HMDB
Herbacetin 8,4'-dimethyl ether	HMDB

Chemical Formula

C₁₇H₁₄O₇

Average Molecular Weight

330.2889

Monoisotopic Molecular Weight

330.073952802

IUPAC Name

3,5,7-trihydroxy-8-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

prudomestin

CAS Registry Number

3443-28-5

SMILES

COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1

InChI Identifier

InChI=1S/C17H14O7/c1-22-9-5-3-8(4-6-9)15-14(21)13(20)12-10(18)7-11(19)16(23-2)17(12)24-15/h3-7,18-19,21H,1-2H3

InChI Key

HLSIOUXODPWHFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

3-hydroxyflavone
8-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
7-hydroxyflavonoid
5-hydroxyflavonoid
3-hydroxyflavonoid
Chromone
1-benzopyran
Benzopyran
Methoxybenzene
Phenoxy compound
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113159 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030811)
Cytoplasm (HMDB: HMDB0030811)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030811)

Source

Endogenous

Endogenous (HMDB: HMDB0030811)

Plant

Plant (HMDB: HMDB0030811)

Exogenous

Food

Food (HMDB: HMDB0030811)

Fruit

Drupe

European plum (FooDB: FOOD00147)

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	209 - 210 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	80.86 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	2.29	ALOGPS
logP	2.45	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.97	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	85.83 m³·mol⁻¹	ChemAxon
Polarizability	32.53 Å³	ChemAxon
Number of Rings	3	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]+	177.548	31661259
DarkChem	[M-H]-	175.02	31661259
DeepCCS	[M+H]+	177.099	30932474
DeepCCS	[M-H]-	174.741	30932474
DeepCCS	[M-2H]-	208.574	30932474
DeepCCS	[M+Na]+	183.801	30932474
AllCCS	[M+H]+	175.6	32859911
AllCCS	[M+H-H2O]+	172.1	32859911
AllCCS	[M+NH4]+	178.8	32859911
AllCCS	[M+Na]+	179.8	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prudomestin	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1	4860.8	Standard polar	33892256
Prudomestin	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1	3196.3	Standard non polar	33892256
Prudomestin	COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C(OC)=C2O1	3113.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prudomestin,1TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1	3187.2	Semi standard non polar	33892256
Prudomestin,1TMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1	3263.9	Semi standard non polar	33892256
Prudomestin,1TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1	3224.4	Semi standard non polar	33892256
Prudomestin,2TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1	3081.2	Semi standard non polar	33892256
Prudomestin,2TMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C(OC)=C3O2)C=C1	3161.7	Semi standard non polar	33892256
Prudomestin,2TMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1	3201.2	Semi standard non polar	33892256
Prudomestin,3TMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C(OC)=C3O2)C=C1	3090.1	Semi standard non polar	33892256
Prudomestin,1TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C(OC)=C3O2)C=C1	3449.8	Semi standard non polar	33892256
Prudomestin,1TBDMS,isomer #2	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1	3503.1	Semi standard non polar	33892256
Prudomestin,1TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1	3477.0	Semi standard non polar	33892256
Prudomestin,2TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1	3589.6	Semi standard non polar	33892256
Prudomestin,2TBDMS,isomer #2	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C(OC)=C3O2)C=C1	3646.6	Semi standard non polar	33892256
Prudomestin,2TBDMS,isomer #3	COC1=CC=C(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1	3688.9	Semi standard non polar	33892256
Prudomestin,3TBDMS,isomer #1	COC1=CC=C(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C(OC)=C3O2)C=C1	3783.2	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 - Prudomestin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0639000000-2e8cf0bab03d0d32f26c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prudomestin GC-MS (3 TMS) - 70eV, Positive	splash10-00e9-3242490000-8fdbb0ea15d93be3e04a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prudomestin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prudomestin 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 - Prudomestin 10V, Positive-QTOF	splash10-001i-0009000000-d5a4375ad5a98b006c1c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 20V, Positive-QTOF	splash10-001i-0009000000-603b9f756746373f1a88	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 40V, Positive-QTOF	splash10-015i-1972000000-9991722a3bb417903231	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 10V, Negative-QTOF	splash10-004i-0009000000-582f48d9c486959eef99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 20V, Negative-QTOF	splash10-004i-0119000000-b104fa2a0e7add41c978	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 40V, Negative-QTOF	splash10-02gk-1972000000-d3c782b6b3721e63a9bc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 10V, Negative-QTOF	splash10-004i-0009000000-aff89c2c5a8aac694a63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 20V, Negative-QTOF	splash10-004i-0339000000-f4d060eed30823a0f6d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 40V, Negative-QTOF	splash10-0apr-1921000000-7c60e9f0f054bdf26fc6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 10V, Positive-QTOF	splash10-001i-0009000000-6e7c1f722f7f2751ab68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 20V, Positive-QTOF	splash10-001i-0009000000-99d59c8a42d8fa617de5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prudomestin 40V, Positive-QTOF	splash10-001i-2912000000-6144958562fe202b4e0a	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002765

KNApSAcK ID

C00004618

Chemspider ID

8579791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10404353

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1822961

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Prudomestin (HMDB0030811)

MOL for HMDB0030811 (Prudomestin)

3D MOL for HMDB0030811 (Prudomestin)

3D SDF for HMDB0030811 (Prudomestin)

3D-SDF for HMDB0030811 (Prudomestin)

PDB for HMDB0030811 (Prudomestin)

3D PDB for HMDB0030811 (Prudomestin)

SMILES for HMDB0030811 (Prudomestin)

INCHI for HMDB0030811 (Prudomestin)

Structure for HMDB0030811 (Prudomestin)

3D Structure for HMDB0030811 (Prudomestin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra