Hmdb loader

Showing metabocard for 5-Methoxyseselin (HMDB0034255)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:33 UTC
Update Date2022-03-07 02:54:02 UTC
HMDB IDHMDB0034255
Secondary Accession Numbers
  • HMDB34255
Metabolite Identification
Common Name5-Methoxyseselin
Description5-Methoxyseselin belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety. 5-Methoxyseselin has been detected, but not quantified in, citrus. This could make 5-methoxyseselin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 5-Methoxyseselin.
Structure
Data?1563862535
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034255 (5-Methoxyseselin)


  Mrv0541 05061307402D          

 19 21  0  0  0  0            999 V2000
    6.0754   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034255 (5-Methoxyseselin)

HMDB0034255
     RDKit          3D
5-Methoxyseselin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.6643    3.4338   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    2.0525   -0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.1251   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    1.4872   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.5116   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.8001    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -1.1328    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -2.3944    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.8226    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -4.0775    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -1.9514    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.6172    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -0.1832    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.8121    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -1.4835    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -0.0891   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    0.4065    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.1231   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.8278   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.9666    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    3.5292   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    3.9139   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    2.4982   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -2.3328    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    0.1027    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -2.8437    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -2.2203    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.0029    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    1.0568    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -0.4599    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    0.8655   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.7669   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -0.6694   -1.2388 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13  3  1  0
 19  5  1  0
 13  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 11 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
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END
Download

3D SDF for HMDB0034255 (5-Methoxyseselin)


  Mrv0541 05061307402D          

 19 21  0  0  0  0            999 V2000
    6.0754   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0754    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  5  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  3  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034255

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3

> <INCHI_KEY>
ZNMRQYJUVCXNGK-UHFFFAOYSA-N

> <FORMULA>
C15H14O4

> <MOLECULAR_WEIGHT>
258.2693

> <EXACT_MASS>
258.089208936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.92228616368181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.5263117516666664

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58521009975945

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
72.40520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034255 (5-Methoxyseselin)

HMDB0034255
     RDKit          3D
5-Methoxyseselin
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.6643    3.4338   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    2.0525   -0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    1.1251   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    1.4872   -0.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328    0.5116   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.8001    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -1.1328    0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -2.3944    0.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7117   -2.8226    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193   -4.0775    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621   -1.9514    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5466   -0.6172    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -0.1832    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -1.8121    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016   -1.4835    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -0.0891   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    0.4065    1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.1231   -1.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7772    0.8278   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    3.9666    0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    3.5292   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    3.9139   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    2.4982   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -2.3328    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3561    0.1027    0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -2.8437    0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -2.2203    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    1.0029    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1423    1.0568    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728   -0.4599    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    0.8655   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307   -0.7669   -2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5722   -0.6694   -1.2388 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
  6 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13  3  1  0
 19  5  1  0
 13  7  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
 11 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
 18 31  1  0
 18 32  1  0
 18 33  1  0
M  END
Download

PDB for HMDB0034255 (5-Methoxyseselin)

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      11.341  -0.220   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.341   1.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.461   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.391  -0.564   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.771   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.081   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.541   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.851   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.161   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.461  -1.897   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.771   4.771   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.771  -0.564   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       9.391   2.104   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   17                                                            
CONECT    4    5    9                                                       
CONECT    5    4   13                                                       
CONECT    6    7   10                                                       
CONECT    7    6   15                                                       
CONECT    8   11   12                                                       
CONECT    9    4   11   14                                                  
CONECT   10    6   12   14                                                  
CONECT   11    8    9   17                                                  
CONECT   12    8   10   19                                                  
CONECT   13    5   16   18                                                  
CONECT   14    9   10   18                                                  
CONECT   15    1    2    7   19                                             
CONECT   16   13                                                            
CONECT   17    3   11                                                       
CONECT   18   13   14                                                       
CONECT   19   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END
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3D PDB for HMDB0034255 (5-Methoxyseselin)

COMPND    HMDB0034255
HETATM    1  C1  UNL     1      -2.664   3.434  -0.428  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.905   2.052  -0.185  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.895   1.125  -0.086  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.552   1.487  -0.218  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.433   0.512  -0.108  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.099  -0.800   0.127  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.256  -1.133   0.255  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.492  -2.394   0.477  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.712  -2.823   0.614  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.919  -4.078   0.833  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.762  -1.951   0.525  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.547  -0.617   0.292  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.246  -0.183   0.150  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.136  -1.812   0.240  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.402  -1.484   0.117  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.834  -0.089  -0.137  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.723   0.406   1.012  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.638  -0.123  -1.434  1.00  0.00           C  
HETATM   19  O4  UNL     1       1.777   0.828  -0.233  1.00  0.00           O  
HETATM   20  H1  UNL     1      -2.461   3.967   0.500  1.00  0.00           H  
HETATM   21  H2  UNL     1      -1.846   3.529  -1.191  1.00  0.00           H  
HETATM   22  H3  UNL     1      -3.563   3.914  -0.897  1.00  0.00           H  
HETATM   23  H4  UNL     1      -0.274   2.498  -0.400  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.770  -2.333   0.643  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.356   0.103   0.216  1.00  0.00           H  
HETATM   26  H7  UNL     1       0.848  -2.844   0.426  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.197  -2.220   0.197  1.00  0.00           H  
HETATM   28  H9  UNL     1       4.539   1.003   0.599  1.00  0.00           H  
HETATM   29  H10 UNL     1       3.142   1.057   1.702  1.00  0.00           H  
HETATM   30  H11 UNL     1       4.073  -0.460   1.628  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.776   0.865  -1.867  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.031  -0.767  -2.132  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.572  -0.669  -1.239  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   23
CONECT    5    6    6   19
CONECT    6    7   14
CONECT    7    8   13   13
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   25
CONECT   14   15   15   26
CONECT   15   16   27
CONECT   16   17   18   19
CONECT   17   28   29   30
CONECT   18   31   32   33
END
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SMILES for HMDB0034255 (5-Methoxyseselin)

COC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O2
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INCHI for HMDB0034255 (5-Methoxyseselin)

InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H14O4
Average Molecular Weight258.2693
Monoisotopic Molecular Weight258.089208936
IUPAC Name5-methoxy-8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one
Traditional Name5-methoxy-8,8-dimethylpyrano[2,3-f]chromen-2-one
CAS Registry Number31525-76-5
SMILES
COC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O2
InChI Identifier
InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11(17-3)9-4-5-13(16)18-14(9)10/h4-8H,1-3H3
InChI KeyZNMRQYJUVCXNGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as angular pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) angularly fused to a coumarin moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassPyranocoumarins
Direct ParentAngular pyranocoumarins
Alternative Parents
Substituents
  • Angular pyranocoumarin
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 Point162 - 164 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.021 g/LALOGPS
logP3.04ALOGPS
logP2.53ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity72.41 m³·mol⁻¹ChemAxon
Polarizability26.92 ųChemAxon
Number of Rings3ChemAxon
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]+160.82131661259
DarkChem[M-H]-162.00331661259
DeepCCS[M+H]+163.0930932474
DeepCCS[M-H]-160.73230932474
DeepCCS[M-2H]-193.61830932474
DeepCCS[M+Na]+169.18330932474
AllCCS[M+H]+156.332859911
AllCCS[M+H-H2O]+152.232859911
AllCCS[M+NH4]+160.032859911
AllCCS[M+Na]+161.132859911
AllCCS[M-H]-162.632859911
AllCCS[M+Na-2H]-162.132859911
AllCCS[M+HCOO]-161.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-MethoxyseselinCOC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O23077.2Standard polar33892256
5-MethoxyseselinCOC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O22266.7Standard non polar33892256
5-MethoxyseselinCOC1=CC2=C(C=CC(C)(C)O2)C2=C1C=CC(=O)O22290.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyseselin GC-MS (Non-derivatized) - 70eV, Positivesplash10-07c6-1190000000-3ef5f1266ee2caf2a6fa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methoxyseselin GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 10V, Positive-QTOFsplash10-0a4i-0090000000-5c1bd9b99c1f6a9d6a0a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 20V, Positive-QTOFsplash10-0a4i-0090000000-f30db842e92fac40267b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 40V, Positive-QTOFsplash10-0gi0-4890000000-09ae8832fbbcd27373d72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 10V, Negative-QTOFsplash10-0a4i-0090000000-3fb8645e83e598153ecc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 20V, Negative-QTOFsplash10-0a4i-0090000000-cb381b3e8dd9971602282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 40V, Negative-QTOFsplash10-01ow-0970000000-6a3c12ba63fc042912722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 10V, Positive-QTOFsplash10-0a4i-0090000000-5899da0eda98839d58ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 20V, Positive-QTOFsplash10-0a4i-0090000000-1dd4d6003d5dd52eddf52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 40V, Positive-QTOFsplash10-0gb9-1390000000-1b59afc6cba158fa52ee2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 10V, Negative-QTOFsplash10-0a4i-0090000000-c2a50a42dfada53572a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 20V, Negative-QTOFsplash10-0aor-0090000000-8d88e22db1993e2c8e482021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methoxyseselin 40V, Negative-QTOFsplash10-03y0-0590000000-e6c5f119bb6d1bcc0be22021-09-23Wishart LabView Spectrum
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 IDFDB012572
KNApSAcK IDC00036600
Chemspider ID256612
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound290897
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .