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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 18:26:33 UTC

Update Date

2021-09-23 18:26:33 UTC

HMDB ID

HMDB0302525

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Xanthyletin

Description

Xanthyletin is a member of the class of compounds known as linear pyranocoumarins. Linear pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Xanthyletin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xanthyletin can be found in lemon, lime, mandarin orange (clementine, tangerine), and sweet orange, which makes xanthyletin a potential biomarker for the consumption of these food products.

Structure

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

HMDB0302525
     RDKit          3D
Xanthyletin
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.4279    0.7886    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0302   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.3887   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.2842    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.6533    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.7357    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -1.0714    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.2051    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.5369    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.3293   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4907   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    2.3303   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.7748   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9835   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.3126   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.4443   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.7769   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.4037    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.0642    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    1.4205    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.5389   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -1.3671   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    0.3575   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.9419    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -2.5761    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.0189    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.4653    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    0.1002    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.2368   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 16  6  1  0
 14  8  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 15 29  1  0
M  END

  Mrv0541 02241221022D          

 17 19  0  0  0  0            999 V2000
    4.5690    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.6817    0.0000 C   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
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  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
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302525

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(C=C1)C=C1C=CC(=O)OC1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

> <INCHI_KEY>
QOTBQNVNUBKJMS-UHFFFAOYSA-N

> <FORMULA>
C14H12O3

> <MOLECULAR_WEIGHT>
228.2433

> <EXACT_MASS>
228.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.11122763067569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.6839830173333334

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.909789011968985

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
65.94200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthyletin

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302525
     RDKit          3D
Xanthyletin
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.4279    0.7886    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0302   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.3887   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.2842    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.6533    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.7357    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -1.0714    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.2051    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.5369    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.3293   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4907   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    2.3303   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.7748   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9835   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.3126   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.4443   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.7769   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.4037    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.0642    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    1.4205    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.5389   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -1.3671   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    0.3575   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.9419    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -2.5761    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.0189    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.4653    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    0.1002    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.2368   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 16  6  1  0
 14  8  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 15 29  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  C   UNK     0       8.529   2.987   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.519   1.273   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   17                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9                                                       
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

COMPND    HMDB0302525
HETATM    1  C1  UNL     1      -3.428   0.789   0.850  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.586  -0.030  -0.138  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.503  -0.389  -1.292  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.196  -1.284   0.522  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.950  -1.653   0.747  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.109  -0.736   0.300  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.448  -1.071   0.511  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.418  -0.205   0.089  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.740  -0.537   0.296  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.721   0.329  -0.125  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.362   1.491  -0.736  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.219   2.330  -1.148  1.00  0.00           O  
HETATM   13  O2  UNL     1       3.106   1.775  -0.918  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.123   0.984  -0.535  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.814   1.313  -0.741  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.187   0.444  -0.319  1.00  0.00           C  
HETATM   17  O3  UNL     1      -1.522   0.777  -0.527  1.00  0.00           O  
HETATM   18  H1  UNL     1      -2.718   1.404   1.433  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.945   0.064   1.508  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.102   1.421   0.259  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.528  -0.539  -0.848  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.246  -1.367  -1.749  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.516   0.358  -2.089  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.998  -1.942   0.840  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.664  -2.576   1.232  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.661  -2.019   1.007  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.033  -1.465   0.785  1.00  0.00           H  
HETATM   28  H11 UNL     1       5.780   0.100   0.022  1.00  0.00           H  
HETATM   29  H12 UNL     1       0.555   2.237  -1.226  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4   17
CONECT    3   21   22   23
CONECT    4    5    5   24
CONECT    5    6   25
CONECT    6    7    7   16
CONECT    7    8   26
CONECT    8    9   14   14
CONECT    9   10   10   27
CONECT   10   11   28
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   29
CONECT   16   17
END

HMDB0302525
     RDKit          3D
Xanthyletin
 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.4279    0.7886    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0302   -0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5028   -0.3887   -1.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1957   -1.2842    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -1.6533    0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.7357    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -1.0714    0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -0.2051    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -0.5369    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209    0.3293   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4907   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    2.3303   -1.1479 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.7748   -0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.9835   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8143    1.3126   -0.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.4443   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.7769   -0.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7175    1.4037    1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9450    0.0642    1.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1021    1.4205    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -0.5389   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -1.3671   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5156    0.3575   -2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9977   -1.9419    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6640   -2.5761    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -2.0189    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -1.4653    0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    0.1002    0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545    2.2368   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17  2  1  0
 16  6  1  0
 14  8  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  5 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Xanthyletine	MeSH

Chemical Formula

C₁₄H₁₂O₃

Average Molecular Weight

228.2433

Monoisotopic Molecular Weight

228.07864425

IUPAC Name

8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one

Traditional Name

xanthyletin

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C1)C=C1C=CC(=O)OC1=C2

InChI Identifier

InChI=1S/C14H12O3/c1-14(2)6-5-10-7-9-3-4-13(15)16-11(9)8-12(10)17-14/h3-8H,1-2H3

InChI Key

QOTBQNVNUBKJMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

coumarins (CHEBI:10073 )
coumarins (C09317 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302525)

Food

Fruit

Citrus

Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Not Available

Diabetic-macular-edema inhibitor (HMDB: HMDB0302525)

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
logP	3.05	ALOGPS
logP	2.68	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	65.94 m³·mol⁻¹	ChemAxon
Polarizability	24.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	148.429	32859911
AllCCS	[M+H-H2O]+	144.152	32859911
AllCCS	[M+Na]+	153.56	32859911
AllCCS	[M+NH4]+	152.412	32859911
AllCCS	[M-H]-	153.857	32859911
AllCCS	[M+Na-2H]-	153.328	32859911
AllCCS	[M+HCOO]-	152.86	32859911
DeepCCS	[M+H]+	152.915	30932474
DeepCCS	[M-H]-	150.557	30932474
DeepCCS	[M-2H]-	183.647	30932474
DeepCCS	[M+Na]+	159.008	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 10V, Positive-QTOF	splash10-004i-0090000000-6836eeb226b2d716b6d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 20V, Positive-QTOF	splash10-004i-1490000000-da8982de5fe1e4f2ccff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 40V, Positive-QTOF	splash10-0g4u-2900000000-54bf7ac4db78ac13bfae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 10V, Negative-QTOF	splash10-004i-0190000000-d010a8f19a97b1967414	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 20V, Negative-QTOF	splash10-004i-0290000000-3580a581a6d0645f3175	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 40V, Negative-QTOF	splash10-0900-0920000000-eda96f0f1aebfc8818b5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 10V, Positive-QTOF	splash10-004i-0090000000-c89325e1a7192ec227f4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 20V, Positive-QTOF	splash10-004r-0590000000-d99982551340bd6552e4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 40V, Positive-QTOF	splash10-002r-1930000000-3102368b1d2f4dfc1db4	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 10V, Negative-QTOF	splash10-004i-0090000000-f0e0fc28215258fdeb31	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 20V, Negative-QTOF	splash10-004i-0090000000-9ead24104d27d113c873	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthyletin 40V, Negative-QTOF	splash10-052r-0910000000-3c052f1765e977ee9886	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Xanthyletin (HMDB0302525)

MOL for HMDB0302525 (Xanthyletin)

3D MOL for HMDB0302525 (Xanthyletin)

3D SDF for HMDB0302525 (Xanthyletin)

3D-SDF for HMDB0302525 (Xanthyletin)

PDB for HMDB0302525 (Xanthyletin)

3D PDB for HMDB0302525 (Xanthyletin)

SMILES for HMDB0302525 (Xanthyletin)

INCHI for HMDB0302525 (Xanthyletin)

Structure for HMDB0302525 (Xanthyletin)

3D Structure for HMDB0302525 (Xanthyletin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra