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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:51 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030595

Secondary Accession Numbers

HMDB30595

Metabolite Identification

Common Name

Suberenone

Description

Suberenone 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). Based on a literature review very few articles have been published on Suberenone.

Structure

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

HMDB0030595
     RDKit          3D
Suberenone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.2866   -2.9025   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -1.7716   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.9014   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -1.2237   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.4096    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.6945    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.0390    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -0.2919    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.1671    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.4820    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.7049    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    1.0198    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.2083    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.5748    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.0300   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.4993    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.7381    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.1237   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -3.5559   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -3.5574   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.6032   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.1027   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    1.7605    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.3538    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.9069    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.4921    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.9299   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    2.5701    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.9399    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.6413    1.7955 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  3  1  0
 11  5  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END


  Mrv0541 05061305222D          

 18 19  0  0  0  0            999 V2000
    5.0013    1.2375    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
    3.5724    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
    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 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    2.4750    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
    0.7145    1.2375    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
    0.7145    2.0625    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
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  7  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  2  0  0  0  0
 14  6  1  0  0  0  0
 15  9  2  0  0  0  0
 16 14  2  0  0  0  0
 17  2  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030595

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+

> <INCHI_KEY>
GSVYFPMXLIFUDJ-ONEGZZNKSA-N

> <FORMULA>
C14H12O4

> <MOLECULAR_WEIGHT>
244.2427

> <EXACT_MASS>
244.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.293853171976096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.1181543163333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.663832979786587

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661227177348072

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
68.5648

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030595
     RDKit          3D
Suberenone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.2866   -2.9025   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -1.7716   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.9014   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -1.2237   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.4096    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.6945    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.0390    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -0.2919    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.1671    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.4820    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.7049    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    1.0198    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.2083    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.5748    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.0300   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.4993    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.7381    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.1237   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -3.5559   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -3.5574   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.6032   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.1027   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    1.7605    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.3538    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.9069    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.4921    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.9299   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    2.5701    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.9399    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.6413    1.7955 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  3  1  0
 11  5  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  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       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   17                                                            
CONECT    3    4    9                                                       
CONECT    4    3   10                                                       
CONECT    5    6   11                                                       
CONECT    6    5   14                                                       
CONECT    7   10   11                                                       
CONECT    8   12   13                                                       
CONECT    9    1    3   15                                                  
CONECT   10    4    7   12                                                  
CONECT   11    5    7   13                                                  
CONECT   12    8   10   17                                                  
CONECT   13    8   11   18                                                  
CONECT   14    6   16   18                                                  
CONECT   15    9                                                            
CONECT   16   14                                                            
CONECT   17    2   12                                                       
CONECT   18   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0030595
HETATM    1  C1  UNL     1      -0.287  -2.903  -1.798  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.751  -1.772  -1.111  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.106  -0.901  -0.455  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.464  -1.224  -0.522  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.379  -0.410   0.103  1.00  0.00           C  
HETATM    6  O2  UNL     1       3.671  -0.695   0.054  1.00  0.00           O  
HETATM    7  C5  UNL     1       4.594   0.039   0.628  1.00  0.00           C  
HETATM    8  O3  UNL     1       5.825  -0.292   0.542  1.00  0.00           O  
HETATM    9  C6  UNL     1       4.251   1.167   1.325  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.911   1.482   1.389  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.932   0.705   0.781  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.609   1.020   0.847  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.342   0.208   0.219  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.725   0.575   0.312  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.763  -0.030  -0.190  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.139   0.499   0.010  1.00  0.00           C  
HETATM   17  C14 UNL     1      -4.291   1.738   0.800  1.00  0.00           C  
HETATM   18  O4  UNL     1      -5.101  -0.124  -0.496  1.00  0.00           O  
HETATM   19  H1  UNL     1      -1.113  -3.556  -2.138  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.344  -3.557  -1.134  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.300  -2.603  -2.710  1.00  0.00           H  
HETATM   22  H4  UNL     1       1.770  -2.103  -1.062  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.019   1.760   1.792  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.605   2.354   1.924  1.00  0.00           H  
HETATM   25  H7  UNL     1       0.305   1.907   1.392  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.956   1.492   0.885  1.00  0.00           H  
HETATM   27  H9  UNL     1      -2.621  -0.930  -0.760  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.874   2.570   0.198  1.00  0.00           H  
HETATM   29  H11 UNL     1      -5.348   1.940   1.039  1.00  0.00           H  
HETATM   30  H12 UNL     1      -3.775   1.641   1.795  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   22
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   23
CONECT   10   11   24
CONECT   11   12
CONECT   12   13   13   25
CONECT   13   14
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   18   18
CONECT   17   28   29   30
END

HMDB0030595
     RDKit          3D
Suberenone
 30 31  0  0  0  0  0  0  0  0999 V2000
   -0.2866   -2.9025   -1.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -1.7716   -1.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1065   -0.9014   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4644   -1.2237   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.4096    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712   -0.6945    0.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940    0.0390    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248   -0.2919    0.5419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2511    1.1671    1.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    1.4820    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    0.7049    0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    1.0198    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    0.2083    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245    0.5748    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630   -0.0300   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388    0.4993    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906    1.7381    0.7996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1007   -0.1237   -0.4964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -3.5559   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3439   -3.5574   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2997   -2.6032   -2.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.1027   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188    1.7605    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    2.3538    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    1.9069    1.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    1.4921    0.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -0.9299   -0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    2.5701    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3476    1.9399    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    1.6413    1.7955 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  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 13  3  1  0
 11  5  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  4 22  1  0
  9 23  1  0
 10 24  1  0
 12 25  1  0
 14 26  1  0
 15 27  1  0
 17 28  1  0
 17 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Methoxy-6-(3-oxo-1-butenyl)-2H-1-benzopyran-2-one, 9ci	HMDB
7-Methoxy-6-(3-oxo-1-butenyl)coumarin	HMDB

Chemical Formula

C₁₄H₁₂O₄

Average Molecular Weight

244.2427

Monoisotopic Molecular Weight

244.073558872

IUPAC Name

7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]-2H-chromen-2-one

Traditional Name

7-methoxy-6-[(1E)-3-oxobut-1-en-1-yl]chromen-2-one

CAS Registry Number

35897-95-1

SMILES

COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O

InChI Identifier

InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+

InChI Key

GSVYFPMXLIFUDJ-ONEGZZNKSA-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).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Styrene
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Alpha,beta-unsaturated ketone
Heteroaromatic compound
Acryloyl-group
Enone
Lactone
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030595)
Cytoplasm (HMDB: HMDB0030595)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030595)

Source

Endogenous

Endogenous (HMDB: HMDB0030595)

Plant

Plant (HMDB: HMDB0030595)

Exogenous

Food

Food (HMDB: HMDB0030595)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0030595)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	225 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1015 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	0.019 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.12	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	19.66	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.56 m³·mol⁻¹	ChemAxon
Polarizability	25.29 Å³	ChemAxon
Number of Rings	2	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]+	158.127	30932474
DeepCCS	[M-H]-	155.769	30932474
DeepCCS	[M-2H]-	188.655	30932474
DeepCCS	[M+Na]+	164.221	30932474
AllCCS	[M+H]+	154.2	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	157.9	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	157.2	32859911
AllCCS	[M+Na-2H]-	157.1	32859911
AllCCS	[M+HCOO]-	157.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.48 minutes	32390414
Predicted by Siyang on May 30, 2022	13.2521 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.54 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1912.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	418.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	172.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	221.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	104.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	488.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1135.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	392.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1299.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	363.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	326.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	359.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	404.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Suberenone	COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O	3251.3	Standard polar	33892256
Suberenone	COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O	2259.6	Standard non polar	33892256
Suberenone	COC1=CC2=C(C=CC(=O)O2)C=C1\C=C\C(C)=O	2477.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Suberenone,1TMS,isomer #1	C=C(/C=C/C1=CC2=C(C=C1OC)OC(=O)C=C2)O[Si](C)(C)C	2534.6	Semi standard non polar	33892256
Suberenone,1TMS,isomer #1	C=C(/C=C/C1=CC2=C(C=C1OC)OC(=O)C=C2)O[Si](C)(C)C	2343.9	Standard non polar	33892256
Suberenone,1TBDMS,isomer #1	C=C(/C=C/C1=CC2=C(C=C1OC)OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	2779.7	Semi standard non polar	33892256
Suberenone,1TBDMS,isomer #1	C=C(/C=C/C1=CC2=C(C=C1OC)OC(=O)C=C2)O[Si](C)(C)C(C)(C)C	2569.0	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Suberenone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0490000000-981f0b6889f013f9b57c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Suberenone 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 - Suberenone 10V, Positive-QTOF	splash10-002b-0090000000-45779b7b0f3736977fa4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 20V, Positive-QTOF	splash10-004j-1290000000-1af1156c5aa1c723af7a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 40V, Positive-QTOF	splash10-0zg1-3930000000-9594a21c453b6306ea50	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 10V, Negative-QTOF	splash10-0006-0190000000-0703ea0583c48f614dfd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 20V, Negative-QTOF	splash10-0006-0490000000-5d2ee7a40dc65b96eba1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 40V, Negative-QTOF	splash10-003r-1920000000-86e02b3188da1265f1c1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 10V, Positive-QTOF	splash10-0002-0090000000-5665d475819ffb7ca28c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 20V, Positive-QTOF	splash10-002e-3190000000-cf49a75e21b082e2b74f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 40V, Positive-QTOF	splash10-0007-5920000000-45eb5c6a1e7089995710	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 10V, Negative-QTOF	splash10-0006-0090000000-aa6859b29a4e6bd6ce6b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 20V, Negative-QTOF	splash10-002f-0590000000-7119b1e75105db5133c6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Suberenone 40V, Negative-QTOF	splash10-000l-0920000000-aaf625d4e8b71f4bc47a	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002489

KNApSAcK ID

C00037863

Chemspider ID

4479248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321539

PDB ID

Not Available

ChEBI ID

174256

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1821291

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 Suberenone (HMDB0030595)

MOL for HMDB0030595 (Suberenone)

3D MOL for HMDB0030595 (Suberenone)

3D SDF for HMDB0030595 (Suberenone)

3D-SDF for HMDB0030595 (Suberenone)

PDB for HMDB0030595 (Suberenone)

3D PDB for HMDB0030595 (Suberenone)

SMILES for HMDB0030595 (Suberenone)

INCHI for HMDB0030595 (Suberenone)

Structure for HMDB0030595 (Suberenone)

3D Structure for HMDB0030595 (Suberenone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra