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Showing metabocard for Scoparone (HMDB0030818)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:13 UTC
Update Date2023-02-21 17:19:42 UTC
HMDB IDHMDB0030818
Secondary Accession Numbers
  • HMDB30818
Metabolite Identification
Common NameScoparone
DescriptionScoparone 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). Scoparone is found, on average, in the highest concentration within sweet oranges (Citrus sinensis) and tarragons (Artemisia dracunculus). Scoparone has also been detected, but not quantified in, several different foods, such as fennels (Foeniculum vulgare), lemons (Citrus limon), citrus, limes (Citrus aurantiifolia), and wild celeries (Apium graveolens). This could make scoparone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Scoparone.
Structure
Data?1676999982
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030818 (Scoparone)

Scoparone
  Mrv1572001071617272D          

 15 16  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    2.8579    0.0000    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
    2.1434   -0.4125    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
    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
    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
    4.2868    0.0000    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030818 (Scoparone)

HMDB0030818
     RDKit          3D
Scoparone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.6464    3.1529   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.8021   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.8576   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.1972   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.2652   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.6538   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.3489   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.6555   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -2.5783   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.9500   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -1.0432   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.3951   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.4576   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -0.7924    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -2.1391    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    3.4153    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    3.2124   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    3.8455   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    2.2442   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.6890   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -0.0924   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -2.4409    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -2.5658    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -2.1739    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.7021   -0.5961 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
 11  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 12 22  1  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

3D SDF for HMDB0030818 (Scoparone)

Scoparone
  Mrv1572001071617272D          

 15 16  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    2.8579    0.0000    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
    2.1434   -0.4125    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
    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
    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
    4.2868    0.0000    0.0000 O   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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12 11  2  0  0  0  0
 13  1  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030818

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C=CC(=O)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

> <INCHI_KEY>
GUAFOGOEJLSQBT-UHFFFAOYSA-N

> <FORMULA>
C11H10O4

> <MOLECULAR_WEIGHT>
206.197

> <EXACT_MASS>
206.057908802

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.378001083474274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.4680170839999995

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592532948517137

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
54.475000000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scoparone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030818 (Scoparone)

HMDB0030818
     RDKit          3D
Scoparone
 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.6464    3.1529   -0.4669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988    1.8021   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9805    0.8576   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369    1.1972   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.2652   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695    0.6538   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6149   -0.3489   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -1.6555   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -2.5783   -0.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.9500   -0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082   -1.0432   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3087   -1.3951   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.4576   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -0.7924    0.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -2.1391    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    3.4153    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    3.2124   -1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    3.8455   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    2.2442   -0.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    1.6890   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6674   -0.0924   -0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559   -2.4409    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333   -2.5658    1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0706   -2.1739    0.7599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9974   -2.7021   -0.5961 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
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
 11  5  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  6 20  1  0
  7 21  1  0
 12 22  1  0
 15 23  1  0
 15 24  1  0
 15 25  1  0
M  END
Download

PDB for HMDB0030818 (Scoparone)

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Scoparone                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   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       4.001  -2.310   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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3    4    7                                                       
CONECT    4    3   11                                                       
CONECT    5    7    9                                                       
CONECT    6    8   10                                                       
CONECT    7    3    5    8                                                  
CONECT    8    6    7   15                                                  
CONECT    9    5   10   13                                                  
CONECT   10    6    9   14                                                  
CONECT   11    4   12   15                                                  
CONECT   12   11                                                            
CONECT   13    1    9                                                       
CONECT   14    2   10                                                       
CONECT   15    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
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3D PDB for HMDB0030818 (Scoparone)

COMPND    HMDB0030818
HETATM    1  C1  UNL     1      -1.646   3.153  -0.467  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.999   1.802  -0.253  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.981   0.858  -0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.337   1.197  -0.436  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.343   0.265  -0.428  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.669   0.654  -0.627  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.615  -0.349  -0.603  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.230  -1.656  -0.391  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.107  -2.578  -0.370  1.00  0.00           O  
HETATM   10  O3  UNL     1       1.964  -1.950  -0.212  1.00  0.00           O  
HETATM   11  C8  UNL     1       1.008  -1.043  -0.222  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.309  -1.395  -0.029  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.322  -0.458  -0.037  1.00  0.00           C  
HETATM   14  O4  UNL     1      -2.656  -0.792   0.156  1.00  0.00           O  
HETATM   15  C11 UNL     1      -3.016  -2.139   0.370  1.00  0.00           C  
HETATM   16  H1  UNL     1      -0.848   3.415   0.278  1.00  0.00           H  
HETATM   17  H2  UNL     1      -1.209   3.212  -1.498  1.00  0.00           H  
HETATM   18  H3  UNL     1      -2.487   3.846  -0.322  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.588   2.244  -0.599  1.00  0.00           H  
HETATM   20  H5  UNL     1       2.899   1.689  -0.786  1.00  0.00           H  
HETATM   21  H6  UNL     1       4.667  -0.092  -0.754  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.556  -2.441   0.134  1.00  0.00           H  
HETATM   23  H8  UNL     1      -2.333  -2.566   1.127  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.071  -2.174   0.760  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.997  -2.702  -0.596  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   19
CONECT    5    6   11   11
CONECT    6    7    7   20
CONECT    7    8   21
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12
CONECT   12   13   13   22
CONECT   13   14
CONECT   14   15
CONECT   15   23   24   25
END
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SMILES for HMDB0030818 (Scoparone)

COC1=C(OC)C=C2C=CC(=O)OC2=C1
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INCHI for HMDB0030818 (Scoparone)

InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6,7-DimethoxycoumarinKegg
6,7-Dimethoxy-2-benzopyroneHMDB
6,7-Dimethoxy-2H-1-benzopyran-2-oneHMDB
6,7-Dimethoxy-2H-chromen-2-oneHMDB
6,7-Dimethoxy-benzopyran-2-oneHMDB
6,7-Dimethoxy-coumarinHMDB, MeSH
6,7-Dimethoxybenzopyran-2-oneHMDB
6,7-DimethylesculetinHMDB, MeSH
Aesculetin dimethyl etherHMDB
Benzopyran-2-one, 6,7-dimethoxy- (9ci)HMDB
Dimethyl esculetinHMDB
DimethylaesculetinHMDB
EscoparoneHMDB
Esculetin 6,7-dimethyl etherHMDB
Esculetin dimethyl etherHMDB
O,O-DimethylesculetinHMDB
O-MethylisoscopoletinHMDB
O-MethylscopoletinHMDB
Scoparin?HMDB
ScoparonHMDB
Scopoletin methyl etherHMDB
Chemical FormulaC11H10O4
Average Molecular Weight206.197
Monoisotopic Molecular Weight206.057908802
IUPAC Name6,7-dimethoxy-2H-chromen-2-one
Traditional Namescoparone
CAS Registry Number120-08-1
SMILES
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI Identifier
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
InChI KeyGUAFOGOEJLSQBT-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
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point144 °CNot Available
Boiling Point369.24 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility4172 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.331 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP1.8ALOGPS
logP1.47ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.48 m³·mol⁻¹ChemAxon
Polarizability20.38 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
DarkChem[M+H]+146.45431661259
DarkChem[M-H]-147.07731661259
DeepCCS[M+H]+144.08930932474
DeepCCS[M-H]-141.73130932474
DeepCCS[M-2H]-175.9130932474
DeepCCS[M+Na]+151.09530932474
AllCCS[M+H]+143.332859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+147.332859911
AllCCS[M+Na]+148.432859911
AllCCS[M-H]-145.132859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-145.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ScoparoneCOC1=C(OC)C=C2C=CC(=O)OC2=C12925.4Standard polar33892256
ScoparoneCOC1=C(OC)C=C2C=CC(=O)OC2=C11891.5Standard non polar33892256
ScoparoneCOC1=C(OC)C=C2C=CC(=O)OC2=C12004.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Scoparone EI-B (Non-derivatized)splash10-0bvu-6930000000-ced173387f20779483122017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Scoparone EI-B (Non-derivatized)splash10-0a4i-7980000000-bac19c33733285c01d2e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Scoparone EI-B (Non-derivatized)splash10-0bvu-6930000000-ced173387f20779483122018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Scoparone EI-B (Non-derivatized)splash10-0a4i-7980000000-bac19c33733285c01d2e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Scoparone GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-1910000000-49576d749f9a27e746392017-07-27Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Scoparone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Scoparone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone , positive-QTOFsplash10-0a4i-1920000000-9bd0d132645d4ed6bc1c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 6V, Positive-QTOFsplash10-0a4i-0490000000-6ba38bf256267dc795742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 6V, Positive-QTOFsplash10-0k96-0900000000-aa6111d1cffc77ac9e902021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 6V, Positive-QTOFsplash10-0a4i-0490000000-eeed81a14383625d7bf32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 6V, Positive-QTOFsplash10-0f6x-0900000000-dfc6fbc2696bac03caa32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0490000000-b740c17de432f1e6a2362021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 30V, Positive-QTOFsplash10-0f6x-0900000000-acf2d8ef9a78b346ec0a2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0390000000-fe20d160d812860d12df2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 20V, Positive-QTOFsplash10-0pbc-0920000000-283a15c7999af7cccb152021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0190000000-a354b13b55c501391e592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 40V, Positive-QTOFsplash10-0a4i-0900000000-bb1cabccc184b742df3f2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0090000000-6ff0954c5cfe492865802021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0490000000-89ad655054326a39f1012021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 40V, Positive-QTOFsplash10-0a6u-4900000000-ae0decb43930d6b0fbfd2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 20V, Positive-QTOFsplash10-0pbc-0930000000-7618d733b5a16befcbf42021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 6V, Positive-QTOFsplash10-0a4i-0490000000-25b3b6e4b37d1caede532021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0090000000-80d2cec4f0f08e37a84d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0490000000-ff9f81eadfea79cd2bc22021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 50V, Positive-QTOFsplash10-0a4i-3900000000-3f388422d31ee01c11c82021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 10V, Positive-QTOFsplash10-0a4i-0090000000-b6538eddc7c066beb1e32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Scoparone 30V, Positive-QTOFsplash10-0k96-0900000000-588c33c50e5869e07b882021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scoparone 10V, Negative-QTOFsplash10-0a4i-0190000000-5054bd554f5a32a279742016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scoparone 20V, Negative-QTOFsplash10-0a4i-0490000000-5077dddb7176cefd49da2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scoparone 40V, Negative-QTOFsplash10-0a5a-3900000000-34600055b290259d617d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scoparone 10V, Negative-QTOFsplash10-0a4i-0090000000-99c859898d8c3407680e2021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB002774
KNApSAcK IDC00002498
Chemspider ID8110
KEGG Compound IDC09311
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkScoparone
METLIN IDNot Available
PubChem Compound8417
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1212061
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Huang HC, Lee CR, Weng YI, Lee MC, Lee YT: Vasodilator effect of scoparone (6,7-dimethoxycoumarin) from a Chinese herb. Eur J Pharmacol. 1992 Jul 21;218(1):123-8. [PubMed:1327821 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .