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Showing metabocard for 9-Hydroxy-4-methoxypsoralen (HMDB0036628)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:47:28 UTC
Update Date2022-03-07 02:55:00 UTC
HMDB IDHMDB0036628
Secondary Accession Numbers
  • HMDB36628
Metabolite Identification
Common Name9-Hydroxy-4-methoxypsoralen
Description9-Hydroxy-4-methoxypsoralen belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. 9-Hydroxy-4-methoxypsoralen has been detected, but not quantified in, pomes and wild celeries (Apium graveolens). This could make 9-hydroxy-4-methoxypsoralen a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 9-Hydroxy-4-methoxypsoralen.
Structure
Data?1563862899
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)


  Mrv0541 09051417072D          

 17 19  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    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
    1.4289   -0.0000    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
    0.7145    1.2375    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    0.8250    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)

HMDB0036628
     RDKit          3D
9-Hydroxy-4-methoxypsoralen
 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5877   -1.4450   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.7253   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.0841   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2291   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    2.1220   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    3.3051    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    3.1126    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    1.9161    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.2590    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.9069    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -0.0405    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.6656    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.9025    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -2.4467    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.6554   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -2.0340   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -0.7266   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -2.2831    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -0.7549    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -1.8141   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.8916   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    4.2161    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    2.8615    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -3.6691   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.5733   -1.2657 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  1  0
  8  4  1  0
 17 11  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

3D SDF for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)


  Mrv0541 09051417072D          

 17 19  0  0  0  0            999 V2000
    1.4289   -1.6500    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
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    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
    1.4289   -0.0000    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
    0.7145    1.2375    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    0.8250    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
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036628

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3

> <INCHI_KEY>
MVJHUMZXIJPVHV-UHFFFAOYSA-N

> <FORMULA>
C12H8O5

> <MOLECULAR_WEIGHT>
232.1889

> <EXACT_MASS>
232.037173366

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.817753382616168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1312464286666666

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.447980145376384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8665908185646356

> <JCHEM_POLAR_SURFACE_AREA>
68.9

> <JCHEM_REFRACTIVITY>
58.83380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)

HMDB0036628
     RDKit          3D
9-Hydroxy-4-methoxypsoralen
 25 27  0  0  0  0  0  0  0  0999 V2000
    2.5877   -1.4450   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.7253   -1.2213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.0841   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.2291   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9011    2.1220   -0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    3.3051    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    3.1126    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    1.9161    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    1.2590    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3758    1.9069    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5575   -0.0405    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7118   -0.6656    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.9025    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0526   -2.4467    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -2.6554   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -2.0340   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589   -0.7266   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687   -2.2831    0.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148   -0.7549    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -1.8141   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    1.8916   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304    4.2161    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    2.8615    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -3.6691   -0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -2.5733   -1.2657 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  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17  3  1  0
  8  4  1  0
 17 11  2  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  5 21  1  0
  6 22  1  0
 10 23  1  0
 15 24  1  0
 16 25  1  0
M  END
Download

PDB for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)

HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   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       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.132   2.016   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2    3    6                                                       
CONECT    3    2    8                                                       
CONECT    4    5    7                                                       
CONECT    5    4   16                                                       
CONECT    6    2   10   12                                                  
CONECT    7    4   10   11                                                  
CONECT    8    3   13   17                                                  
CONECT    9   11   12   14                                                  
CONECT   10    6    7   15                                                  
CONECT   11    7    9   16                                                  
CONECT   12    6    9   17                                                  
CONECT   13    8                                                            
CONECT   14    9                                                            
CONECT   15    1   10                                                       
CONECT   16    5   11                                                       
CONECT   17    8   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END
Download

3D PDB for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)

COMPND    HMDB0036628
HETATM    1  C1  UNL     1       2.588  -1.445  -0.390  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.669  -0.725  -1.221  1.00  0.00           O  
HETATM    3  C2  UNL     1       0.634  -0.084  -0.567  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.854   1.229  -0.157  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.901   2.122  -0.234  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.522   3.305   0.365  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.294   3.113   0.780  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.145   1.916   0.501  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.355   1.259   0.732  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.376   1.907   1.383  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.558  -0.040   0.320  1.00  0.00           C  
HETATM   12  O4  UNL     1      -2.712  -0.666   0.542  1.00  0.00           O  
HETATM   13  C9  UNL     1      -2.923  -1.902   0.157  1.00  0.00           C  
HETATM   14  O5  UNL     1      -4.053  -2.447   0.399  1.00  0.00           O  
HETATM   15  C10 UNL     1      -1.976  -2.655  -0.505  1.00  0.00           C  
HETATM   16  C11 UNL     1      -0.762  -2.034  -0.752  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.559  -0.727  -0.337  1.00  0.00           C  
HETATM   18  H1  UNL     1       2.069  -2.283   0.126  1.00  0.00           H  
HETATM   19  H2  UNL     1       2.915  -0.755   0.435  1.00  0.00           H  
HETATM   20  H3  UNL     1       3.438  -1.814  -0.981  1.00  0.00           H  
HETATM   21  H4  UNL     1       2.848   1.892  -0.698  1.00  0.00           H  
HETATM   22  H5  UNL     1       2.130   4.216   0.469  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.254   2.861   1.697  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.205  -3.669  -0.798  1.00  0.00           H  
HETATM   25  H8  UNL     1       0.017  -2.573  -1.266  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3
CONECT    3    4    4   17
CONECT    4    5    8
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   11
CONECT   10   23
CONECT   11   12   17   17
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   16   24
CONECT   16   17   25
END
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SMILES for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)

COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2
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INCHI for HMDB0036628 (9-Hydroxy-4-methoxypsoralen)

InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methoxy-8-hydroxy-psoralenHMDB
8-Hydroxy-5-methoxypsoralenHMDB
8-HydroxybergaptenHMDB
9-Hydroxy-4-methoxy-7H-furo(3,2-g)(1)benzopyran-7-oneHMDB
9-Hydroxy-4-methoxyfuro[3,2-g][1]benzopyran-7-one, 9ciHMDB
9-Hydroxy-5-methoxypsoralenHMDB
9-HydroxybergaptenHMDB
Carbonyl selenideHMDB
Chemical FormulaC12H8O5
Average Molecular Weight232.1889
Monoisotopic Molecular Weight232.037173366
IUPAC Name9-hydroxy-4-methoxy-7H-furo[3,2-g]chromen-7-one
Traditional Name9-hydroxy-4-methoxyfuro[3,2-g]chromen-7-one
CAS Registry Number1603-47-0
SMILES
COC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO2
InChI Identifier
InChI=1S/C12H8O5/c1-15-10-6-2-3-8(13)17-12(6)9(14)11-7(10)4-5-16-11/h2-5,14H,1H3
InChI KeyMVJHUMZXIJPVHV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct Parent5-methoxypsoralens
Alternative Parents
Substituents
  • 5-methoxypsoralen
  • 8-hydroxypsoralen
  • 1-benzopyran
  • Benzopyran
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point222.5 - 223 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP1.86ALOGPS
logP2.13ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)8.45ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area68.9 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity58.83 m³·mol⁻¹ChemAxon
Polarizability21.82 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]+151.52531661259
DarkChem[M-H]-151.70631661259
DeepCCS[M+H]+149.66230932474
DeepCCS[M-H]-147.26630932474
DeepCCS[M-2H]-180.41930932474
DeepCCS[M+Na]+155.65730932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+144.532859911
AllCCS[M+NH4]+152.632859911
AllCCS[M+Na]+153.732859911
AllCCS[M-H]-149.332859911
AllCCS[M+Na-2H]-148.732859911
AllCCS[M+HCOO]-148.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-Hydroxy-4-methoxypsoralenCOC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO23231.9Standard polar33892256
9-Hydroxy-4-methoxypsoralenCOC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO22110.6Standard non polar33892256
9-Hydroxy-4-methoxypsoralenCOC1=C2C=CC(=O)OC2=C(O)C2=C1C=CO22190.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
9-Hydroxy-4-methoxypsoralen,1TMS,isomer #1COC1=C2C=COC2=C(O[Si](C)(C)C)C2=C1C=CC(=O)O22283.5Semi standard non polar33892256
9-Hydroxy-4-methoxypsoralen,1TBDMS,isomer #1COC1=C2C=COC2=C(O[Si](C)(C)C(C)(C)C)C2=C1C=CC(=O)O22520.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxy-4-methoxypsoralen GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-2590000000-7ddf529e93a327f0cd3c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxy-4-methoxypsoralen GC-MS (1 TMS) - 70eV, Positivesplash10-022i-4090000000-8894c70c1111272fe6072017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxy-4-methoxypsoralen GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-Hydroxy-4-methoxypsoralen 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 - 9-Hydroxy-4-methoxypsoralen 10V, Positive-QTOFsplash10-001i-0090000000-9264f48aab4bf930e1c82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 20V, Positive-QTOFsplash10-001i-0090000000-774c4fcafa866e283f6a2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 40V, Positive-QTOFsplash10-0v4i-1590000000-de4c5f9fbd77701b60782015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 10V, Negative-QTOFsplash10-001i-0290000000-05f5701fd95600ff987a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 20V, Negative-QTOFsplash10-001i-0290000000-994e1ec3cab18a3279e42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 40V, Negative-QTOFsplash10-0229-0940000000-15d2b9c5c26b06ad830a2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 10V, Negative-QTOFsplash10-001i-0090000000-96836d338cf3e12780782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 20V, Negative-QTOFsplash10-001i-0090000000-96836d338cf3e12780782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 40V, Negative-QTOFsplash10-0i01-9180000000-9c0e2f8fd37471e1bb782021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 10V, Positive-QTOFsplash10-001i-0090000000-f8867cbe344d3e6bacad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 20V, Positive-QTOFsplash10-001i-0090000000-f8867cbe344d3e6bacad2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-Hydroxy-4-methoxypsoralen 40V, Positive-QTOFsplash10-03di-1930000000-a3a9e96e860cc7923dae2021-09-25Wishart 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 IDFDB015546
KNApSAcK IDNot Available
Chemspider ID2340886
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3083726
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.. .