Hmdb loader

Showing metabocard for demethylsuberosin (HMDB0304330)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:57:48 UTC
Update Date2021-09-24 08:57:48 UTC
HMDB IDHMDB0304330
Secondary Accession NumbersNone
Metabolite Identification
Common Namedemethylsuberosin
DescriptionDemethylsuberosin, also known as 7-hydroxy-6-prenylcoumarin or 7-hydroxy-6-prenyl-1-benzopyran-2-one, is a member of the class of compounds known as 7-hydroxycoumarins. 7-hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Demethylsuberosin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethylsuberosin can be found in a number of food items such as rice, apple, black radish, and cloudberry, which makes demethylsuberosin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304330 (demethylsuberosin)


  Mrv1533004251511352D          

 17 18  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -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
    0.7145   -0.4125    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
    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    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
    0.0000   -1.6500    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  7  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304330 (demethylsuberosin)

HMDB0304330
     RDKit          3D
demethylsuberosin
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.2213   -1.2133   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    0.1726    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.6945    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    0.9227   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.4466   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.4746   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.7136   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.7567    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.9183    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -1.9293    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -0.7007    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -0.7084    1.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.3898    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.4335    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.6075   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    1.6619   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    2.8767   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -1.6856    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.8586   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -1.1610   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.7998    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.6986    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.0049    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.9317    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.5895   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.0717   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -1.6657   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8626    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.8277    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.5459   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    2.8677   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  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
 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
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 15 30  1  0
 17 31  1  0
M  END
Download

3D SDF for HMDB0304330 (demethylsuberosin)


  Mrv1533004251511352D          

 17 18  0  0  0  0            999 V2000
   -2.1434   -0.4125    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
   -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
    0.7145   -0.4125    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
    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
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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   -1.6500    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
    0.0000   -1.6500    0.0000 O   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  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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
  7  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304330

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC1=CC2=C(OC(=O)C=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3

> <INCHI_KEY>
FIDUIAPDSKSUGO-UHFFFAOYSA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.263

> <EXACT_MASS>
230.094294311

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.973473506972404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.2083612930000003

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.639983967730846

> <JCHEM_PKA_STRONGEST_BASIC>
-6.940648093896989

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.77230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demethylsuberosin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304330 (demethylsuberosin)

HMDB0304330
     RDKit          3D
demethylsuberosin
 31 32  0  0  0  0  0  0  0  0999 V2000
   -3.2213   -1.2133   -0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832    0.1726    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.6945    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    0.9227   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1191    0.4466   -1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    0.4746   -0.7803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -0.7136   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.7567    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.9183    0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -1.9293    0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -0.7007    0.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -0.7084    1.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.3898    0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    0.4335    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    1.6075   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756    1.6619   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    2.8767   -1.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -1.6856    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -1.8586   -0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -1.1610   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0753    0.7998    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    1.6986    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -0.0049    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.9317    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.5895   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.0717   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362   -1.6657   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -2.8626    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6009   -2.8277    1.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    2.5459   -0.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    2.8677   -1.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  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
 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
  5 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 15 30  1  0
 17 31  1  0
M  END
Download

PDB for HMDB0304330 (demethylsuberosin)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15                                                            
CONECT   17    2                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END
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3D PDB for HMDB0304330 (demethylsuberosin)

COMPND    HMDB0304330
HETATM    1  C1  UNL     1      -3.221  -1.213  -0.291  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.083   0.173   0.212  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.043   0.695   1.216  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.097   0.923  -0.251  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.119   0.447  -1.251  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.286   0.475  -0.780  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.878  -0.714  -0.379  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.175  -0.757   0.080  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.792  -1.918   0.485  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.093  -1.929   0.940  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.729  -0.701   0.960  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.924  -0.708   1.378  1.00  0.00           O  
HETATM   13  O2  UNL     1       4.119   0.390   0.569  1.00  0.00           O  
HETATM   14  C12 UNL     1       2.880   0.434   0.130  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.281   1.608  -0.271  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.976   1.662  -0.735  1.00  0.00           C  
HETATM   17  O3  UNL     1       0.409   2.877  -1.135  1.00  0.00           O  
HETATM   18  H1  UNL     1      -4.161  -1.686   0.117  1.00  0.00           H  
HETATM   19  H2  UNL     1      -2.346  -1.859  -0.041  1.00  0.00           H  
HETATM   20  H3  UNL     1      -3.367  -1.161  -1.390  1.00  0.00           H  
HETATM   21  H4  UNL     1      -5.075   0.800   0.815  1.00  0.00           H  
HETATM   22  H5  UNL     1      -3.708   1.699   1.534  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.135  -0.005   2.080  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.006   1.932   0.126  1.00  0.00           H  
HETATM   25  H8  UNL     1      -1.419  -0.590  -1.568  1.00  0.00           H  
HETATM   26  H9  UNL     1      -1.243   1.072  -2.159  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.336  -1.666  -0.411  1.00  0.00           H  
HETATM   28  H11 UNL     1       2.268  -2.863   0.457  1.00  0.00           H  
HETATM   29  H12 UNL     1       4.601  -2.828   1.264  1.00  0.00           H  
HETATM   30  H13 UNL     1       2.817   2.546  -0.238  1.00  0.00           H  
HETATM   31  H14 UNL     1      -0.540   2.868  -1.477  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    4
CONECT    3   21   22   23
CONECT    4    5   24
CONECT    5    6   25   26
CONECT    6    7    7   16
CONECT    7    8   27
CONECT    8    9   14   14
CONECT    9   10   10   28
CONECT   10   11   29
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15
CONECT   15   16   16   30
CONECT   16   17
CONECT   17   31
END
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SMILES for HMDB0304330 (demethylsuberosin)

CC(C)=CCC1=CC2=C(OC(=O)C=C2)C=C1O
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INCHI for HMDB0304330 (demethylsuberosin)

InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
7-Hydroxy-6-prenylcoumarinChEBI
DemethylsuberosinChEBI
7-DemethylsuberosinKEGG
Chemical FormulaC14H14O3
Average Molecular Weight230.263
Monoisotopic Molecular Weight230.094294311
IUPAC Name7-hydroxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one
Traditional Namedemethylsuberosin
CAS Registry NumberNot Available
SMILES
CC(C)=CCC1=CC2=C(OC(=O)C=C2)C=C1O
InChI Identifier
InChI=1S/C14H14O3/c1-9(2)3-4-10-7-11-5-6-14(16)17-13(11)8-12(10)15/h3,5-8,15H,4H2,1-2H3
InChI KeyFIDUIAPDSKSUGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassHydroxycoumarins
Direct Parent7-hydroxycoumarins
Alternative Parents
Substituents
  • 7-hydroxycoumarin
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.36ALOGPS
logP3.21ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)7.64ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.77 m³·mol⁻¹ChemAxon
Polarizability24.97 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+150.58532859911
AllCCS[M+H-H2O]+146.51232859911
AllCCS[M+Na]+155.46732859911
AllCCS[M+NH4]+154.37532859911
AllCCS[M-H]-153.8432859911
AllCCS[M+Na-2H]-153.56132859911
AllCCS[M+HCOO]-153.36932859911
DeepCCS[M+H]+151.19130932474
DeepCCS[M-H]-148.83330932474
DeepCCS[M-2H]-182.28530932474
DeepCCS[M+Na]+157.28430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 10V, Positive-QTOFsplash10-001i-0290000000-00335a70fa30acc16d3a2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 20V, Positive-QTOFsplash10-0a7i-9870000000-052e2c9a6a90e8ebdb352019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 40V, Positive-QTOFsplash10-066r-9600000000-06aedea68bcd2380a6762019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 10V, Negative-QTOFsplash10-004i-0190000000-c098ce94a84dbf4e13ef2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 20V, Negative-QTOFsplash10-004i-0390000000-2242acadecbcf07bc7422019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 40V, Negative-QTOFsplash10-0apr-1910000000-fe691fb5e4d33728419a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 10V, Positive-QTOFsplash10-003r-0970000000-dd07e0ba3aa0c2853a462021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 20V, Positive-QTOFsplash10-004i-1930000000-0e2c0e5144d30e4014e42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 40V, Positive-QTOFsplash10-006t-0900000000-06ca300a2e6bd51851222021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 10V, Negative-QTOFsplash10-004i-0090000000-3b9ecf594e3ba8c418c22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 20V, Negative-QTOFsplash10-01t9-0690000000-2f96f66948b778beddf52021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - demethylsuberosin 40V, Negative-QTOFsplash10-05o0-0900000000-66d45a4c56b7b3076f2b2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030814
KNApSAcK IDC00030108
Chemspider ID4475565
KEGG Compound IDC18083
BioCyc IDCPD-8192
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID69042
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available