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Showing metabocard for Setarin (HMDB0038115)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:23:58 UTC
Update Date2023-02-21 17:26:22 UTC
HMDB IDHMDB0038115
Secondary Accession Numbers
  • HMDB38115
Metabolite Identification
Common NameSetarin
DescriptionSetarin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Setarin has been detected, but not quantified in, breakfast cereal and cereals and cereal products. This could make setarin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Setarin.
Structure
Data?1677000382
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038115 (Setarin)

  Mrv0541 05061310142D          

 15 16  0  0  0  0            999 V2000
    4.2868    3.3000    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
    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    1.2375    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
    4.2868    0.8250    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
    2.8579    0.8250    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    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
    5.0013   -0.4125    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038115 (Setarin)

HMDB0038115
     RDKit          3D
Setarin
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.1453   -0.2080    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -0.1368    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.3333   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.4960   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.2791    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.6029    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    2.3323    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    3.5539    1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.7370    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.4599    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.1124   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.4277   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -2.2267   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.6102   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.2961   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.5421    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.0639    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    0.0589   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.1029   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    1.4427   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    2.0873    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.5157    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.8639   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -3.2543   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.1899   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0038115 (Setarin)

  Mrv0541 05061310142D          

 15 16  0  0  0  0            999 V2000
    4.2868    3.3000    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
    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    1.2375    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
    4.2868    0.8250    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
    2.8579    0.8250    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    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
    5.0013   -0.4125    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038115

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=C)OC1=CC(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3

> <INCHI_KEY>
UUTFFHNHMRSARV-UHFFFAOYSA-N

> <FORMULA>
C12H10O3

> <MOLECULAR_WEIGHT>
202.206

> <EXACT_MASS>
202.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.227713819891008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(prop-1-en-2-yloxy)-2H-chromen-2-one

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
1.7196538823333332

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.2605453439312235

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
57.703400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(prop-1-en-2-yloxy)chromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038115 (Setarin)

HMDB0038115
     RDKit          3D
Setarin
 25 26  0  0  0  0  0  0  0  0999 V2000
   -3.1453   -0.2080    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5824   -0.1368    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.3333   -1.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -0.4960   -0.0662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1762    0.2791    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2034    1.6029    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    2.3323    0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9267    3.5539    1.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.7370    0.5398 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.4599    0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -0.1124   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431   -1.4277   -0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -2.2267   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.6102   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.2961   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -0.5421    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1740    0.0639    1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660    0.0589   -0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.1029   -2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3904    1.4427   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579    2.0873    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    0.5157    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.8639   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -3.2543   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -2.1899   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  5  1  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  6 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0038115 (Setarin)

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       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   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  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   10                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2   14                                                  
CONECT    9    5   10   11                                                  
CONECT   10    6    9   15                                                  
CONECT   11    7    9   14                                                  
CONECT   12    7   13   15                                                  
CONECT   13   12                                                            
CONECT   14    8   11                                                       
CONECT   15   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0038115 (Setarin)

COMPND    HMDB0038115
HETATM    1  C1  UNL     1      -3.145  -0.208   1.237  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.582  -0.137   0.051  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.410   0.333  -1.105  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.271  -0.496  -0.066  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.176   0.279   0.145  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.203   1.603   0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.950   2.332   0.723  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.927   3.554   1.074  1.00  0.00           O  
HETATM    9  O3  UNL     1       2.095   1.737   0.540  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.200   0.460   0.172  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.441  -0.112  -0.005  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.543  -1.428  -0.384  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.436  -2.227  -0.602  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.221  -1.610  -0.412  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.076  -0.296  -0.033  1.00  0.00           C  
HETATM   16  H1  UNL     1      -2.570  -0.542   2.077  1.00  0.00           H  
HETATM   17  H2  UNL     1      -4.174   0.064   1.378  1.00  0.00           H  
HETATM   18  H3  UNL     1      -4.466   0.059  -0.911  1.00  0.00           H  
HETATM   19  H4  UNL     1      -3.088  -0.103  -2.057  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.390   1.443  -1.199  1.00  0.00           H  
HETATM   21  H6  UNL     1      -1.158   2.087   0.674  1.00  0.00           H  
HETATM   22  H7  UNL     1       4.329   0.516   0.166  1.00  0.00           H  
HETATM   23  H8  UNL     1       4.532  -1.864  -0.520  1.00  0.00           H  
HETATM   24  H9  UNL     1       2.561  -3.254  -0.898  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.322  -2.190  -0.569  1.00  0.00           H  
CONECT    1    2    2   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5
CONECT    5    6    6   15
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   11   15
CONECT   11   12   22
CONECT   12   13   13   23
CONECT   13   14   24
CONECT   14   15   15   25
END
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SMILES for HMDB0038115 (Setarin)

CC(=C)OC1=CC(=O)OC2=CC=CC=C12
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INCHI for HMDB0038115 (Setarin)

InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H10O3
Average Molecular Weight202.206
Monoisotopic Molecular Weight202.062994186
IUPAC Name4-(prop-1-en-2-yloxy)-2H-chromen-2-one
Traditional Name4-(prop-1-en-2-yloxy)chromen-2-one
CAS Registry Number31005-07-9
SMILES
CC(=C)OC1=CC(=O)OC2=CC=CC=C12
InChI Identifier
InChI=1S/C12H10O3/c1-8(2)14-11-7-12(13)15-10-6-4-3-5-9(10)11/h3-7H,1H2,2H3
InChI KeyUUTFFHNHMRSARV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Vinylogous ester
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point104 - 105 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1664 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB017340
KNApSAcK IDC00020026
Chemspider ID30777235
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752308
PDB IDNot Available
ChEBI ID173557
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1865921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .