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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:39:20 UTC

Update Date

2021-09-26 23:07:15 UTC

HMDB ID

HMDB0253797

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Khellin

Description

khellin, also known as quelina, belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system. Thus, khellin is considered to be an aromatic polyketide lipid molecule. khellin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. This compound has been identified in human blood as reported by (PMID: 31557052 ). Khellin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Khellin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253797
     RDKit          3D
Khellin
 31 33  0  0  0  0  0  0  0  0999 V2000
    0.4946    3.5670   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.6824    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    1.4019    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    1.2397    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.0260    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.3799    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.0445    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.0351    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.0961    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.3727    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.7929   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.9149    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.9595   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -3.1359   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.7183   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.4177   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -0.0929   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.5507    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.3520    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    3.9487   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.0853   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.4547   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    1.7986    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.7953    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -3.8476   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -2.1880   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -2.6359   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.4973   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.5371   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4674    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.0357   -0.3885 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  3  1  0
  8  4  1  0
 19 12  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END


  Mrv1572004221604412D          

 19 21  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5564    0.4125    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
    4.2868    0.8250    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    0.8250    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
    4.2868    0.0000    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   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
    5.0714   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  2  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17  3  1  0  0  0  0
 17 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 12  1  0  0  0  0
 19  7  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253797

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1OC(C)=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

> <INCHI_KEY>
HSMPDPBYAYSOBC-UHFFFAOYSA-N

> <FORMULA>
C14H12O5

> <MOLECULAR_WEIGHT>
260.245

> <EXACT_MASS>
260.068473486

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.045009190028267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,9-dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
1.715334138666667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.588092988959911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84951258935728

> <JCHEM_POLAR_SURFACE_AREA>
57.900000000000006

> <JCHEM_REFRACTIVITY>
68.8747

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kelamin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253797
     RDKit          3D
Khellin
 31 33  0  0  0  0  0  0  0  0999 V2000
    0.4946    3.5670   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.6824    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    1.4019    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    1.2397    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.0260    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.3799    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.0445    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.0351    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.0961    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.3727    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.7929   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.9149    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.9595   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -3.1359   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.7183   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.4177   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -0.0929   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.5507    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.3520    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    3.9487   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.0853   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.4547   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    1.7986    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.7953    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -3.8476   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -2.1880   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -2.6359   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.4973   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.5371   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4674    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.0357   -0.3885 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  3  1  0
  8  4  1  0
 19 12  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.467   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.372   0.770   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.467  -0.476   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4    5    8                                                       
CONECT    5    4   18                                                       
CONECT    6    7    9                                                       
CONECT    7    1    6   19                                                  
CONECT    8    4   11   12                                                  
CONECT    9    6   10   15                                                  
CONECT   10    9   11   13                                                  
CONECT   11    8   10   16                                                  
CONECT   12    8   14   18                                                  
CONECT   13   10   14   19                                                  
CONECT   14   12   13   17                                                  
CONECT   15    9                                                            
CONECT   16    2   11                                                       
CONECT   17    3   14                                                       
CONECT   18    5   12                                                       
CONECT   19    7   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0253797
HETATM    1  C1  UNL     1       0.495   3.567  -0.363  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.395   2.682   0.736  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.124   1.402   0.624  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.483   1.240   0.818  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.474   2.026   1.099  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.613   1.380   1.183  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.370   0.045   0.940  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.013  -0.035   0.709  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.162  -1.096   0.409  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.703  -2.373   0.301  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.161  -2.793  -0.987  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.191  -0.915   0.218  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.041  -1.959  -0.079  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.594  -3.136  -0.186  1.00  0.00           O  
HETATM   15  C11 UNL     1       2.400  -1.718  -0.261  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.854  -0.418  -0.135  1.00  0.00           C  
HETATM   17  C13 UNL     1       4.315  -0.093  -0.321  1.00  0.00           C  
HETATM   18  O5  UNL     1       2.014   0.551   0.148  1.00  0.00           O  
HETATM   19  C14 UNL     1       0.725   0.352   0.326  1.00  0.00           C  
HETATM   20  H1  UNL     1       1.518   3.949  -0.466  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.198   3.085  -1.317  1.00  0.00           H  
HETATM   22  H3  UNL     1      -0.170   4.455  -0.183  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.605   1.799   1.408  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.057  -0.795   0.922  1.00  0.00           H  
HETATM   25  H6  UNL     1      -1.901  -3.848  -1.132  1.00  0.00           H  
HETATM   26  H7  UNL     1      -1.658  -2.188  -1.772  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.251  -2.636  -1.108  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.088  -2.497  -0.491  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.375   0.537  -1.228  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.685   0.467   0.576  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.857  -1.036  -0.388  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   19
CONECT    4    5    8
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9    9
CONECT    9   10   12
CONECT   10   11
CONECT   11   25   26   27
CONECT   12   13   19   19
CONECT   13   14   14   15
CONECT   15   16   16   28
CONECT   16   17   18
CONECT   17   29   30   31
CONECT   18   19
END

HMDB0253797
     RDKit          3D
Khellin
 31 33  0  0  0  0  0  0  0  0999 V2000
    0.4946    3.5670   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3953    2.6824    0.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    1.4019    0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    1.2397    0.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.0260    1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    1.3799    1.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.0445    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.0351    0.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -1.0961    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -2.3727    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1608   -2.7929   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1907   -0.9149    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -1.9595   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -3.1359   -0.1865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.7183   -0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -0.4177   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -0.0929   -0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.5507    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7250    0.3520    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    3.9487   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976    3.0853   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1697    4.4547   -0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    1.7986    1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.7953    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -3.8476   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6582   -2.1880   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2506   -2.6359   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.4973   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3752    0.5371   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4674    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566   -1.0357   -0.3885 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19  3  1  0
  8  4  1  0
 19 12  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 15 28  1  0
 17 29  1  0
 17 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,9-Dimethoxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one	ChEBI
Khelline	ChEBI
Khellinum	ChEBI
Quelina	ChEBI
Khelloyd	ChEMBL
Ammivin	ChEMBL
Visammin	MeSH
Khellin	MeSH

Chemical Formula

C₁₄H₁₂O₅

Average Molecular Weight

260.245

Monoisotopic Molecular Weight

260.068473486

IUPAC Name

4,9-dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

Traditional Name

kelamin

CAS Registry Number

Not Available

SMILES

COC1=C2OC=CC2=C(OC)C2=C1OC(C)=CC2=O

InChI Identifier

InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3

InChI Key

HSMPDPBYAYSOBC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanochromones. These are polycyclic aromatic compounds containing a furan ring fused to a 1-benzopyran-4-one ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Furanochromones

Alternative Parents

Substituents

Furanochromone
Benzofuran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous ester
Furan
Ether
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:6133 )
oxacycle (CHEBI:6133 )
chromones (C09010 )
Polyketides (C09010 )
Benzopyranoids (C09010 )
Benzopyranoids (LMPK13110001 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.28	ALOGPS
logP	1.72	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.87 m³·mol⁻¹	ChemAxon
Polarizability	26.05 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
DeepCCS	[M+H]+	154.857	30932474
DeepCCS	[M-H]-	152.499	30932474
DeepCCS	[M-2H]-	185.445	30932474
DeepCCS	[M+Na]+	160.95	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.0	32859911
AllCCS	[M+NH4]+	159.7	32859911
AllCCS	[M+Na]+	160.7	32859911
AllCCS	[M-H]-	160.5	32859911
AllCCS	[M+Na-2H]-	160.0	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Khellin	COC1=C2OC=CC2=C(OC)C2=C1OC(C)=CC2=O	3336.5	Standard polar	33892256
Khellin	COC1=C2OC=CC2=C(OC)C2=C1OC(C)=CC2=O	2193.8	Standard non polar	33892256
Khellin	COC1=C2OC=CC2=C(OC)C2=C1OC(C)=CC2=O	2262.0	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 - Khellin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01qd-1190000000-530cbdc007fb33cf1fdb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Khellin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Khellin 40V, Positive-QTOF	splash10-001i-0790000000-9d5881270e99ae57fba0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Khellin 10V, Positive-QTOF	splash10-03di-0090000000-83293c8e9428c30a55e1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Khellin 20V, Positive-QTOF	splash10-001i-0090000000-5f03f3c4e23d486b5add	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 10V, Positive-QTOF	splash10-03di-0090000000-7aa1daa3fa40b9bd5974	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 20V, Positive-QTOF	splash10-03di-0090000000-ecb062e5fbaa0e377bd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 40V, Positive-QTOF	splash10-006x-1690000000-54cc57c7b569891ff4aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 10V, Negative-QTOF	splash10-0a4i-0090000000-3ce0c06f77538e55790c	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 20V, Negative-QTOF	splash10-0a4i-0090000000-4f8f2d0b1275b18d855d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 40V, Negative-QTOF	splash10-00kr-4690000000-108d9ffeecfac54c9cd4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 10V, Positive-QTOF	splash10-03di-0090000000-670b2b1b8bf4b4801c6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 20V, Positive-QTOF	splash10-03di-0090000000-670b2b1b8bf4b4801c6d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 40V, Positive-QTOF	splash10-08fu-3390000000-17e7a965e6d1e8871dcb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 10V, Negative-QTOF	splash10-0a4i-0090000000-2078657eda27694eca7a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 20V, Negative-QTOF	splash10-0a4i-0090000000-f4edf05018457f0ae411	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Khellin 40V, Negative-QTOF	splash10-0002-2920000000-ea39887fca12c5c21593	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00002431

Chemspider ID

Not Available

KEGG Compound ID

C09010

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Khellin

METLIN ID

Not Available

PubChem Compound

3828

PDB ID

Not Available

ChEBI ID

6133

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Khellin (HMDB0253797)

MOL for HMDB0253797 (Khellin)

3D MOL for HMDB0253797 (Khellin)

3D SDF for HMDB0253797 (Khellin)

3D-SDF for HMDB0253797 (Khellin)

PDB for HMDB0253797 (Khellin)

3D PDB for HMDB0253797 (Khellin)

SMILES for HMDB0253797 (Khellin)

INCHI for HMDB0253797 (Khellin)

Structure for HMDB0253797 (Khellin)

3D Structure for HMDB0253797 (Khellin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra