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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:44:24 UTC

Update Date

2022-03-07 02:53:03 UTC

HMDB ID

HMDB0031620

Secondary Accession Numbers

HMDB31620

Metabolite Identification

Common Name

Vestitone

Description

Vestitone belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. Thus, vestitone is considered to be a flavonoid. Vestitone has been detected, but not quantified in, several different foods, such as wasabis (Wasabia japonica), hazelnuts (Corylus), jicamas (Pachyrhizus erosus), pepper (c. chinense), and watercresses (Rorippa nasturtium-aquaticum). This could make vestitone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Vestitone.

Structure

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

HMDB0031620
     RDKit          3D
Vestitone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.1388    1.2366    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.1771    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.1608   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.2867    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.2385   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.0842   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.0360   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.4442   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    1.3338   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.3100   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    0.3413   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -0.6757   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -0.5908   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -1.7490    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.7660    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.7608    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -0.7605    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4090    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.0369   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.2294   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -1.0190   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    2.1413    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7968    0.8909    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391    1.5870   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    2.2194    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.1397    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.3539   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    2.0995   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.8643    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    1.1908   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -0.1097    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.5352    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -2.5667    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -2.3080   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -1.9117   -0.5589 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 21  3  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
M  END

  Mrv0541 05061306022D          

 21 23  0  0  0  0            999 V2000
    7.1447    3.3000    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
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    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
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   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
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20  1  1  0  0  0  0
 20 10  1  0  0  0  0
 21  8  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031620

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3

> <INCHI_KEY>
WQCJOKYOIJVEFN-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.640328365445086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.2235521700000005

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.219038661351457

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.767140798974506

> <JCHEM_PKA_STRONGEST_BASIC>
-4.568658637073049

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
76.15880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vestitone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031620
     RDKit          3D
Vestitone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.1388    1.2366    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.1771    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.1608   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.2867    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.2385   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.0842   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.0360   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.4442   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    1.3338   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.3100   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    0.3413   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -0.6757   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -0.5908   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -1.7490    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.7660    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.7608    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -0.7605    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4090    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.0369   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.2294   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -1.0190   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    2.1413    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7968    0.8909    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391    1.5870   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    2.2194    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.1397    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.3539   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    2.0995   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.8643    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    1.1908   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -0.1097    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.5352    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -2.5667    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -2.3080   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -1.9117   -0.5589 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 21  3  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2    4    9                                                       
CONECT    3    5   10                                                       
CONECT    4    2   12                                                       
CONECT    5    3   11                                                       
CONECT    6    9   15                                                       
CONECT    7   10   14                                                       
CONECT    8   13   21                                                       
CONECT    9    2    6   17                                                  
CONECT   10    3    7   20                                                  
CONECT   11    5   13   14                                                  
CONECT   12    4   15   16                                                  
CONECT   13    8   11   16                                                  
CONECT   14    7   11   18                                                  
CONECT   15    6   12   21                                                  
CONECT   16   12   13   19                                                  
CONECT   17    9                                                            
CONECT   18   14                                                            
CONECT   19   16                                                            
CONECT   20    1   10                                                       
CONECT   21    8   15                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0031620
HETATM    1  C1  UNL     1      -6.139   1.237   0.494  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.328   0.177   0.132  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.968   0.161  -0.046  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.195   1.287   0.129  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.820   1.239  -0.058  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.161   0.084  -0.423  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.303   0.036  -0.619  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.895   1.444  -0.532  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.265   1.334  -0.938  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.041   0.310  -0.413  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.424   0.341  -0.558  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.213  -0.676  -0.038  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.598  -0.591  -0.214  1.00  0.00           O  
HETATM   14  C11 UNL     1       4.654  -1.749   0.639  1.00  0.00           C  
HETATM   15  C12 UNL     1       3.277  -1.766   0.776  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.491  -0.761   0.262  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.018  -0.761   0.397  1.00  0.00           C  
HETATM   18  O4  UNL     1       0.507  -1.409   1.324  1.00  0.00           O  
HETATM   19  C15 UNL     1      -1.947  -1.037  -0.596  1.00  0.00           C  
HETATM   20  O5  UNL     1      -1.310  -2.229  -0.968  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.310  -1.019  -0.417  1.00  0.00           C  
HETATM   22  H1  UNL     1      -5.626   2.141   0.873  1.00  0.00           H  
HETATM   23  H2  UNL     1      -6.797   0.891   1.321  1.00  0.00           H  
HETATM   24  H3  UNL     1      -6.739   1.587  -0.390  1.00  0.00           H  
HETATM   25  H4  UNL     1      -3.662   2.219   0.415  1.00  0.00           H  
HETATM   26  H5  UNL     1      -1.232   2.140   0.086  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.576  -0.354  -1.627  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.325   2.099  -1.226  1.00  0.00           H  
HETATM   29  H8  UNL     1       0.858   1.864   0.478  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.828   1.191  -1.091  1.00  0.00           H  
HETATM   31  H10 UNL     1       7.154  -0.110   0.496  1.00  0.00           H  
HETATM   32  H11 UNL     1       5.256  -2.535   1.045  1.00  0.00           H  
HETATM   33  H12 UNL     1       2.787  -2.567   1.288  1.00  0.00           H  
HETATM   34  H13 UNL     1      -0.334  -2.308  -1.117  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.902  -1.912  -0.559  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   25
CONECT    5    6    6   26
CONECT    6    7   19
CONECT    7    8   17   27
CONECT    8    9   28   29
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   30
CONECT   12   13   14   14
CONECT   13   31
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17
CONECT   17   18   18
CONECT   19   20   21   21
CONECT   20   34
CONECT   21   35
END

HMDB0031620
     RDKit          3D
Vestitone
 35 37  0  0  0  0  0  0  0  0999 V2000
   -6.1388    1.2366    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3279    0.1771    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679    0.1608   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1951    1.2867    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    1.2385   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    0.0842   -0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3035    0.0360   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.4442   -0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2645    1.3338   -0.9385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    0.3100   -0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245    0.3413   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132   -0.6757   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -0.5908   -0.2142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6540   -1.7490    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769   -1.7660    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.7608    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -0.7605    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4090    1.3241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -1.0369   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.2294   -0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3096   -1.0190   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6262    2.1413    0.8729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7968    0.8909    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7391    1.5870   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623    2.2194    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    2.1397    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.3539   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249    2.0995   -1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    1.8643    0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    1.1908   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -0.1097    0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2556   -2.5352    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -2.5667    1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3339   -2.3080   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9025   -1.9117   -0.5589 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  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  6 19  1  0
 19 20  1  0
 19 21  2  0
 21  3  1  0
 17  7  1  0
 16 10  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  4 25  1  0
  5 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 11 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 20 34  1  0
 21 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3R3S)-Vestitone	ChEMBL, HMDB
2',7-Dihydroxy-4'-methoxyisoflavanone	HMDB
2,3-dihydro-7-Hydroxy-3-(2-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one	MeSH, HMDB

Chemical Formula

C₁₆H₁₄O₅

Average Molecular Weight

286.2794

Monoisotopic Molecular Weight

286.084123558

IUPAC Name

7-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

vestitone

CAS Registry Number

57462-46-1

SMILES

COC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O

InChI Identifier

InChI=1S/C16H14O5/c1-20-10-3-5-11(14(18)7-10)13-8-21-15-6-9(17)2-4-12(15)16(13)19/h2-7,13,17-18H,8H2,1H3

InChI Key

WQCJOKYOIJVEFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylated isoflavonoids

Alternative Parents

Substituents

4p-methoxyisoflavonoid
Isoflavanol
Hydroxyisoflavonoid
Isoflavanone
Isoflavan
Chromone
Chromane
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Isoflavonoids (LMPK12050462 )
an isoflavanone (VESTITONE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031620)
Cell membrane (HMDB: HMDB0031620)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031620)

Source

Endogenous

Endogenous (HMDB: HMDB0031620)

Plant

Animal

Animal (HMDB: HMDB0031620)

Exogenous

Food

Food (HMDB: HMDB0031620)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Exogenous (HMDB: HMDB0031620)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	503.1 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	0.095 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.22	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	76.16 m³·mol⁻¹	ChemAxon
Polarizability	28.64 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]+	165.405	31661259
DarkChem	[M-H]-	168.216	31661259
DeepCCS	[M+H]+	169.313	30932474
DeepCCS	[M-H]-	166.956	30932474
DeepCCS	[M-2H]-	199.842	30932474
DeepCCS	[M+Na]+	175.407	30932474
AllCCS	[M+H]+	166.4	32859911
AllCCS	[M+H-H2O]+	162.7	32859911
AllCCS	[M+NH4]+	169.9	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	168.8	32859911
AllCCS	[M+Na-2H]-	168.3	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Vestitone	COC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O	4024.7	Standard polar	33892256
Vestitone	COC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O	2780.6	Standard non polar	33892256
Vestitone	COC1=CC(O)=C(C=C1)C1COC2=C(C=CC(O)=C2)C1=O	2879.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Vestitone,1TMS,isomer #1	COC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C(O[Si](C)(C)C)=C1	2760.3	Semi standard non polar	33892256
Vestitone,1TMS,isomer #2	COC1=CC=C(C2COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(O)=C1	2804.5	Semi standard non polar	33892256
Vestitone,2TMS,isomer #1	COC1=CC=C(C2COC3=CC(O[Si](C)(C)C)=CC=C3C2=O)C(O[Si](C)(C)C)=C1	2715.6	Semi standard non polar	33892256
Vestitone,1TBDMS,isomer #1	COC1=CC=C(C2COC3=CC(O)=CC=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3020.2	Semi standard non polar	33892256
Vestitone,1TBDMS,isomer #2	COC1=CC=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(O)=C1	3071.8	Semi standard non polar	33892256
Vestitone,2TBDMS,isomer #1	COC1=CC=C(C2COC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3C2=O)C(O[Si](C)(C)C(C)(C)C)=C1	3213.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Vestitone GC-MS (Non-derivatized) - 70eV, Positive	splash10-052r-0970000000-a894182927611ec553a5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vestitone GC-MS (2 TMS) - 70eV, Positive	splash10-0603-3953400000-3cdc69a67911805229e2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vestitone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Vestitone 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 - Vestitone 10V, Positive-QTOF	splash10-000i-0390000000-f44d4cf2b711e967cd66	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Positive-QTOF	splash10-000i-0960000000-b7f9836bf0dc06e8b411	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Positive-QTOF	splash10-000i-3900000000-f3590b68937639fbd642	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Positive-QTOF	splash10-000i-0390000000-f44d4cf2b711e967cd66	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Positive-QTOF	splash10-000i-0960000000-b7f9836bf0dc06e8b411	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Positive-QTOF	splash10-000i-3900000000-f3590b68937639fbd642	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Negative-QTOF	splash10-000i-0090000000-a3b07e5e531196f6715a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Negative-QTOF	splash10-000i-0490000000-1bbec20b2aee2216d95f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Negative-QTOF	splash10-00r6-9620000000-49641d8d9bbef42f4d5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Negative-QTOF	splash10-000i-0090000000-a3b07e5e531196f6715a	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Negative-QTOF	splash10-000i-0490000000-1bbec20b2aee2216d95f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Negative-QTOF	splash10-00r6-9620000000-49641d8d9bbef42f4d5c	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Positive-QTOF	splash10-000i-0390000000-f44d4cf2b711e967cd66	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Positive-QTOF	splash10-000i-0960000000-b7f9836bf0dc06e8b411	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Positive-QTOF	splash10-000i-3900000000-f3590b68937639fbd642	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Negative-QTOF	splash10-000i-0090000000-a3b07e5e531196f6715a	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Negative-QTOF	splash10-000i-0490000000-1bbec20b2aee2216d95f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Negative-QTOF	splash10-00r6-9620000000-49641d8d9bbef42f4d5c	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Negative-QTOF	splash10-03dr-0980000000-a9ef43a93775e5b1a913	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Negative-QTOF	splash10-000i-0290000000-46698d1e69b9d2453f4f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Negative-QTOF	splash10-000g-2980000000-fd399f9ed68826588ae1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 10V, Positive-QTOF	splash10-03y0-0930000000-aeaa109fd878c7fe9c04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 20V, Positive-QTOF	splash10-01w1-0920000000-126b6da1597093d14405	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Vestitone 40V, Positive-QTOF	splash10-05g0-3920000000-21b3ec7fabd68a9390ee	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB008258

KNApSAcK ID

C00002584

Chemspider ID

150159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

171769

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1827261

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 Vestitone (HMDB0031620)

MOL for HMDB0031620 (Vestitone)

3D MOL for HMDB0031620 (Vestitone)

3D SDF for HMDB0031620 (Vestitone)

3D-SDF for HMDB0031620 (Vestitone)

PDB for HMDB0031620 (Vestitone)

3D PDB for HMDB0031620 (Vestitone)

SMILES for HMDB0031620 (Vestitone)

INCHI for HMDB0031620 (Vestitone)

Structure for HMDB0031620 (Vestitone)

3D Structure for HMDB0031620 (Vestitone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra