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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:00 UTC

Update Date

2022-03-07 02:52:37 UTC

HMDB ID

HMDB0030622

Secondary Accession Numbers

HMDB30622

Metabolite Identification

Common Name

(R)-Oxypeucedanin

Description

(R)-Oxypeucedanin, also known as hishigado or amgard CPC, belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one (R)-Oxypeucedanin is found, on average, in the highest concentration within parsleys (Petroselinum crispum) (R)-Oxypeucedanin has also been detected, but not quantified in, a few different foods, such as carrots (Daucus carota ssp. sativus), lemons (Citrus limon), and wild carrots (Daucus carota). This could make (R)-oxypeucedanin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on (R)-Oxypeucedanin.

Structure

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

HMDB0030622
     RDKit          3D
(R)-Oxypeucedanin
 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6627    0.7476   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.2163    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.1543    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.6176   -0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.9055    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.7190   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.0158    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2836   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.4695   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.5464   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    3.4500   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    2.9245   -1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.7515   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.8430   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.3407   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.2123   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -2.3509    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.1477    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -2.7242    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.8284    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -0.6349   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.3120   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.9851   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6692   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.1330    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.5801    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.1642    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.2879    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.1369   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -1.6938   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    2.6372   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.4146   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.0809   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.6699    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -2.0703    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  5  2  1  0
 21  8  1  0
 13  9  1  0
 21 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 19 34  1  0
 20 35  1  0
M  END


  Mrv0541 02241205482D          

 21 24  0  0  0  0            999 V2000
    2.3021    4.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 O   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
    2.1434   -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 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
  8 21  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030622

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

> <INCHI_IDENTIFIER>
InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3

> <INCHI_KEY>
QTAGQHZOLRFCBU-UHFFFAOYSA-N

> <FORMULA>
C16H14O5

> <MOLECULAR_WEIGHT>
286.2794

> <EXACT_MASS>
286.084123558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.89338495951599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.323230061666666

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.806944569314368

> <JCHEM_POLAR_SURFACE_AREA>
61.199999999999996

> <JCHEM_REFRACTIVITY>
74.6546

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030622
     RDKit          3D
(R)-Oxypeucedanin
 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6627    0.7476   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.2163    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.1543    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.6176   -0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.9055    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.7190   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.0158    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2836   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.4695   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.5464   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    3.4500   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    2.9245   -1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.7515   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.8430   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.3407   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.2123   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -2.3509    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.1477    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -2.7242    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.8284    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -0.6349   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.3120   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.9851   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6692   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.1330    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.5801    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.1642    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.2879    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.1369   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -1.6938   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    2.6372   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.4146   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.0809   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.6699    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -2.0703    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  5  2  1  0
 21  8  1  0
 13  9  1  0
 21 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 19 34  1  0
 20 35  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       4.297   9.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.565   7.494   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.118   6.967   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.105   7.494   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.799   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.799  -0.476   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    2    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    8   15                                                  
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

COMPND    HMDB0030622
HETATM    1  C1  UNL     1       3.663   0.748  -0.682  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.425  -0.216   0.435  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.396  -0.154   1.596  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.259  -1.618  -0.035  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.186  -0.906   0.625  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.988  -0.719  -0.279  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.012  -0.016   0.471  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.182   0.284  -0.124  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.320   1.470  -0.803  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.504   2.546  -1.075  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.232   3.450  -1.820  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.418   2.925  -1.976  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.528   1.752  -1.394  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.584   0.843  -1.299  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.418  -0.341  -0.611  1.00  0.00           C  
HETATM   16  O4  UNL     1      -4.411  -1.212  -0.513  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.316  -2.351   0.125  1.00  0.00           C  
HETATM   18  O5  UNL     1      -5.307  -3.148   0.185  1.00  0.00           O  
HETATM   19  C14 UNL     1      -3.133  -2.724   0.756  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.088  -1.828   0.663  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.210  -0.635  -0.014  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.324   0.312  -1.630  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.758   0.985  -0.686  1.00  0.00           H  
HETATM   24  H3  UNL     1       3.066   1.669  -0.484  1.00  0.00           H  
HETATM   25  H4  UNL     1       4.446  -1.133   2.116  1.00  0.00           H  
HETATM   26  H5  UNL     1       4.032   0.580   2.372  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.408   0.164   1.231  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.918  -1.288   1.632  1.00  0.00           H  
HETATM   29  H8  UNL     1       1.312  -0.137  -1.170  1.00  0.00           H  
HETATM   30  H9  UNL     1       0.562  -1.694  -0.622  1.00  0.00           H  
HETATM   31  H10 UNL     1       0.523   2.637  -0.748  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.871   4.415  -2.199  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.516   1.081  -1.766  1.00  0.00           H  
HETATM   34  H13 UNL     1      -3.090  -3.670   1.273  1.00  0.00           H  
HETATM   35  H14 UNL     1      -1.150  -2.070   1.135  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4    5
CONECT    3   25   26   27
CONECT    4    5
CONECT    5    6   28
CONECT    6    7   29   30
CONECT    7    8
CONECT    8    9    9   21
CONECT    9   10   13
CONECT   10   11   11   31
CONECT   11   12   32
CONECT   12   13
CONECT   13   14   14
CONECT   14   15   33
CONECT   15   16   21   21
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   34
CONECT   20   21   35
END

HMDB0030622
     RDKit          3D
(R)-Oxypeucedanin
 35 38  0  0  0  0  0  0  0  0999 V2000
    3.6627    0.7476   -0.6816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -0.2163    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3956   -0.1543    1.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2588   -1.6176   -0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856   -0.9055    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883   -0.7190   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.0158    0.4710 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    0.2836   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201    1.4695   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039    2.5464   -1.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2320    3.4500   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183    2.9245   -1.9759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5277    1.7515   -1.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    0.8430   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177   -0.3407   -0.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.2123   -0.5128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3164   -2.3509    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -3.1477    0.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -2.7242    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884   -1.8284    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102   -0.6349   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    0.3120   -1.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.9851   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.6692   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4458   -1.1330    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.5801    2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    0.1642    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9183   -1.2879    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -0.1369   -1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -1.6938   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5232    2.6372   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    4.4146   -2.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    1.0809   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898   -3.6699    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -2.0703    1.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
  5  2  1  0
 21  8  1  0
 13  9  1  0
 21 15  2  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 19 34  1  0
 20 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amgard CPC	HMDB
Amgard CPC 405	HMDB
Black phosphorus	HMDB
Bonide blue death rat killer	HMDB
Common sense cockroach and rat preparations	HMDB
ECO2fume	HMDB
Exolit 385	HMDB
Exolit 405	HMDB
Exolit LPKN	HMDB
Exolit LPKN 275	HMDB
Exolit RP 605	HMDB
Exolit RP 650	HMDB
Exolit RP 652	HMDB
Exolit RP 654	HMDB
Exolit VPK-N 361	HMDB
FR-T 2 (Element)	HMDB
Gas-ex-b	HMDB
Hishigado	HMDB
Hishigado ap	HMDB
Hishigado CP	HMDB
Hishigado NP 10	HMDB
Hishigado PL	HMDB
Hostaflam RP 602	HMDB
Hostaflam RP 614	HMDB
Hostaflam RP 622	HMDB
Hostaflam RP 654	HMDB
Nova sol R 20	HMDB
Novaexcel 140	HMDB
Novaexcel 150	HMDB
Novaexcel F 5	HMDB
Novaexcel ST 100	HMDB
Novaexcel ST 140	HMDB
Novaexcel ST 300	HMDB
Novared 120uf	HMDB
Novared 120ufa	HMDB
Novared 120vfa	HMDB
Novared 140	HMDB
Novared 280	HMDB
Novared C 120	HMDB
Novared F 5	HMDB
Oxypeucedanin	HMDB
Phosphine	HMDB
Phosphine (fumigant)	HMDB
Phosphorus (red)	HMDB
PHOSPHORUS metal, 99.999%, red	HMDB
Phosphorus, amorphous	HMDB
Phosphorus, white	HMDB
Phosphorus-31	HMDB
Rat-nip	HMDB
Oxypeucadanin, (R)-(+)-isomer	HMDB
Oxypeucadanin, (S)-(-)-isomer	HMDB
Oxypeucadanin hydrate	HMDB
Oxypeucadanin	HMDB
Oxypeucedarin	HMDB
4-(2,3-Dihydroxy-3-methylbutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one	HMDB

Chemical Formula

C₁₆H₁₄O₅

Average Molecular Weight

286.2794

Monoisotopic Molecular Weight

286.084123558

IUPAC Name

4-[(3,3-dimethyloxiran-2-yl)methoxy]-7H-furo[3,2-g]chromen-7-one

Traditional Name

4-[(3,3-dimethyloxiran-2-yl)methoxy]furo[3,2-g]chromen-7-one

CAS Registry Number

3173-02-2

SMILES

CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2

InChI Identifier

InChI=1S/C16H14O5/c1-16(2)13(21-16)8-19-15-9-3-4-14(17)20-12(9)7-11-10(15)5-6-18-11/h3-7,13H,8H2,1-2H3

InChI Key

QTAGQHZOLRFCBU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Psoralens

Alternative Parents

Substituents

Psoralen
Benzopyran
1-benzopyran
Benzofuran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Furan
Lactone
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0030622)
Cell membrane (HMDB: HMDB0030622)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030622)

Source

Endogenous

Endogenous (HMDB: HMDB0030622)

Plant

Plant (HMDB: HMDB0030622)

Exogenous

Food

Food (HMDB: HMDB0030622)

Herb and spice

Herb

Spice

Herb and spice mixture

Curry powder (FooDB: FOOD00678)

Oilseed crop

Herbs and Spices (FooDB: FOOD00866)

Nut

Aquatic origin

Fish

Anchovy (FooDB: FOOD00566)
Blue whiting (FooDB: FOOD00567)
Carp bream (FooDB: FOOD00568)
Clupeinae (Herring, Sardine, Sprat) (FooDB: FOOD00520)
Burbot (FooDB: FOOD00313)
Sturgeon (FooDB: FOOD00570)
Charr (FooDB: FOOD00571)
Gadus (Common cod) (FooDB: FOOD00515)
Common dab (FooDB: FOOD00574)
Spiny dogfish (FooDB: FOOD00575)
Anguilliformes (FooDB: FOOD00577)
Flatfish (FooDB: FOOD00535)
Garfish (FooDB: FOOD00579)
Haddock (FooDB: FOOD00374)
Gadiformes (FooDB: FOOD00580)
Atlantic halibut (FooDB: FOOD00516)
Greenland halibut/turbot (FooDB: FOOD00370)
Lake trout (FooDB: FOOD00582)
Lemon sole (FooDB: FOOD00583)
Common ling (FooDB: FOOD00397)
Lumpsucker (FooDB: FOOD00585)
Scombridae (Bonito, Mackerel, Tuna) (FooDB: FOOD00586)
Norway haddock (FooDB: FOOD00588)
Norway pout (FooDB: FOOD00590)
Perciformes (FooDB: FOOD00527)
Northern pike (FooDB: FOOD00431)
Pikeperch (FooDB: FOOD00595)
Pleuronectidae (Dab, Halibut, Plaice) (FooDB: FOOD00596)
Pollock (FooDB: FOOD00513)
Rainbow trout (FooDB: FOOD00444)
Pacific ocean perch (FooDB: FOOD00598)
Salmonidae (Salmon, Trout) (FooDB: FOOD00493)
Catfish (FooDB: FOOD00605)
Thunnus (FooDB: FOOD00607)
Turbot (FooDB: FOOD00364)
Whitefish (FooDB: FOOD00503)
Whiting (FooDB: FOOD00504)
Atlantic wolffish (FooDB: FOOD00296)

Crustacean

Fish product

Other fish product (FooDB: FOOD00665)

Amphibian

True frog (FooDB: FOOD00578)

Mollusk

Pinniped

True seal (FooDB: FOOD00600)

Seaweed

Kombu (FooDB: FOOD00602)
Agar (FooDB: FOOD00284)

Cetacean

Cetacea (Dolphin, Porpoise, Whale) (FooDB: FOOD00609)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)

Tropical fruit

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)

Fruit product

Other fruit product (FooDB: FOOD00765)
Fruit preserve (FooDB: FOOD00660)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)

Beverage

Distilled beverage

Spirit (FooDB: FOOD00276)
Liquor (FooDB: FOOD00616)
Whisky (FooDB: FOOD00623)

Fermented beverage

Beer (FooDB: FOOD00268)
Grape wine (FooDB: FOOD00612)

Other beverage

Fortified wines

Sherry (FooDB: FOOD00632)
Vermouth (FooDB: FOOD00631)

Water

Water (FooDB: FOOD00664)

Alcoholic beverage

Other alcoholic beverage (FooDB: FOOD00278)

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)

Other vegetable

Okra (FooDB: FOOD00420)

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Baby food

Baby food (FooDB: FOOD00668)

Animal origin

Swine

Domestic pig (FooDB: FOOD00536)

Bovine

Cattle (Beef, Veal) (FooDB: FOOD00495)

Poultry

Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Turkey (FooDB: FOOD00494)
Chicken (FooDB: FOOD00329)

Lagomorph

Mountain hare (FooDB: FOOD00581)
Rabbit (FooDB: FOOD00528)

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Leavened bread

Wheat bread (FooDB: FOOD00808)
Rye bread (FooDB: FOOD00809)

Cereal

Barley (FooDB: FOOD00088)
Common buckwheat (FooDB: FOOD00079)
Corn (FooDB: FOOD00205)
Millet (FooDB: FOOD00126)
Oat (FooDB: FOOD00022)
Rice (FooDB: FOOD00125)
Rye (FooDB: FOOD00169)
Wheat (FooDB: FOOD00561)
Hard wheat (FooDB: FOOD00242)
White bread (FooDB: FOOD00987)

Cereal product

Bread products

Other bread product (FooDB: FOOD00805)

Flat bread

Crisp bread (FooDB: FOOD00640)

Baking good

Sugar

Sugar (FooDB: FOOD00651)

Dressing

Salad dressing (FooDB: FOOD00645)

Condiment

Substitute

Sugar substitute (FooDB: FOOD00656)

Seasoning

Salt (FooDB: FOOD00647)

Sauce

Sauce (FooDB: FOOD00646)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Chickpea (FooDB: FOOD00047)
Common pea (FooDB: FOOD00141)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Miso (FooDB: FOOD00695)
Soy milk (FooDB: FOOD00736)
Soy sauce (FooDB: FOOD00694)
Tofu (FooDB: FOOD00696)

Unclassified food or beverage

Unclassified food or beverage (FooDB: FOOD00672)

Dish

Ground meat

Sausage (FooDB: FOOD00652)
Meatball (FooDB: FOOD00653)
Pate (FooDB: FOOD00655)
Cold cut (FooDB: FOOD00770)

Other dish

Dumpling (FooDB: FOOD00669)
Other dish (FooDB: FOOD00836)
Pizza (FooDB: FOOD00637)
Soup (FooDB: FOOD00670)

Fat and oil

Vegetable fat

Margarine-like spread (FooDB: FOOD00844)
Margarine (FooDB: FOOD00843)

Animal fat

Fish oil (FooDB: FOOD00990)

Milk and milk product

Other milk product

Butter (FooDB: FOOD00648)
Casein (FooDB: FOOD00659)
Whey (FooDB: FOOD00658)
Cream (FooDB: FOOD00650)
Dried milk (FooDB: FOOD00689)

Fermented milk product

Cheese (FooDB: FOOD00617)
Yogurt (FooDB: FOOD00620)
Ymer (FooDB: FOOD00638)

Pastry (FooDB: FOOD00641)
Gelatin dessert (FooDB: FOOD00725)

Frozen dessert

Ice cream (FooDB: FOOD00624)
Other frozen dessert (FooDB: FOOD00729)

Other confectionery

Spread

Chocolate spread (FooDB: FOOD00676)

Cocoa and cocoa product

Cocoa product

Coffee and coffee product

Coffee

Snack

Cracker (FooDB: FOOD00787)
Other snack food (FooDB: FOOD00639)

Egg

Eggs (FooDB: FOOD00619)

Tea

Exogenous (HMDB: HMDB0030622)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	104 - 105 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.32	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	74.65 m³·mol⁻¹	ChemAxon
Polarizability	28.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	165.8	31661259
DarkChem	[M-H]-	163.824	31661259
DeepCCS	[M+H]+	160.088	30932474
DeepCCS	[M-H]-	157.73	30932474
DeepCCS	[M-2H]-	190.735	30932474
DeepCCS	[M+Na]+	166.181	30932474
AllCCS	[M+H]+	164.7	32859911
AllCCS	[M+H-H2O]+	161.1	32859911
AllCCS	[M+NH4]+	168.1	32859911
AllCCS	[M+Na]+	169.1	32859911
AllCCS	[M-H]-	170.5	32859911
AllCCS	[M+Na-2H]-	169.8	32859911
AllCCS	[M+HCOO]-	169.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.99 minutes	32390414
Predicted by Siyang on May 30, 2022	16.1119 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.16 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2320.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	499.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	251.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	154.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	662.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	741.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	76.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1282.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	413.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1620.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	483.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	371.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	427.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	484.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(R)-Oxypeucedanin	CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2	3177.1	Standard polar	33892256
(R)-Oxypeucedanin	CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2	2428.4	Standard non polar	33892256
(R)-Oxypeucedanin	CC1(C)OC1COC1=C2C=CC(=O)OC2=CC2=C1C=CO2	2527.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Oxypeucedanin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fdo-9370000000-ba212a82c604298e7a11	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (R)-Oxypeucedanin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 10V, Positive-QTOF	splash10-000i-1090000000-9a62441281765dc2937c	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 20V, Positive-QTOF	splash10-000i-5090000000-679a16d82a5c237ca58a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 40V, Positive-QTOF	splash10-000i-5920000000-f745046aa1802d326ac6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 10V, Negative-QTOF	splash10-0f79-0090000000-0276fe8d4f2cf6a09bf7	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 20V, Negative-QTOF	splash10-0udi-0490000000-21dbeed560117c8c5381	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 40V, Negative-QTOF	splash10-0a59-0910000000-06c5b56d971bd3d4bdb8	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 10V, Negative-QTOF	splash10-000i-0090000000-c2309c473ed29ebdc7af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 20V, Negative-QTOF	splash10-0f79-0090000000-830ea8c1ff4ebfba1bd2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 40V, Negative-QTOF	splash10-0pb9-2930000000-9716abcf4cc48c836f41	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 10V, Positive-QTOF	splash10-0udi-0090000000-5fe777fd006230f677fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 20V, Positive-QTOF	splash10-0udi-0090000000-ad2862cb9064408fae7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (R)-Oxypeucedanin 40V, Positive-QTOF	splash10-014i-6890000000-c716dea4ef6d24e6db79	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012667

KNApSAcK ID

Not Available

Chemspider ID

141075

KEGG Compound ID

C09282

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160544

PDB ID

Not Available

ChEBI ID

1034151

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Kavanaugh KM, Aisen AM, Fechner KP, Wroblewski L, Chenevert TL, Buda AJ: Effects of diltiazem on phosphate metabolism in ischemic and reperfused myocardium using phosphorus31 nuclear magnetic resonance spectroscopy in vivo. Am Heart J. 1989 Dec;118(6):1210-9. [PubMed:2589162 ]
Kavanaugh KM, Aisen AM, Fechner KP, Chenevert TL, Dunham WR, Buda AJ: Regional metabolism during coronary occlusion, reperfusion, and reocclusion using phosphorus31 nuclear magnetic resonance spectroscopy in the intact rabbit. Am Heart J. 1989 Jan;117(1):53-9. [PubMed:2911990 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. Glutathione S-transferase P

General function:: Involved in glutathione transferase activity
Specific function:: Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
Gene Name:: GSTP1
Uniprot ID:: P09211
Molecular weight:: 23355.625

Reactions

(R)-Oxypeucedanin → 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-3-methyl-1-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	details
(R)-Oxypeucedanin → 2-amino-4-({1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-{[3-hydroxy-2-methyl-4-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)butan-2-yl]sulfanyl}ethyl}-C-hydroxycarbonimidoyl)butanoic acid	details

Showing metabocard for (R)-Oxypeucedanin (HMDB0030622)

MOL for HMDB0030622 ((R)-Oxypeucedanin)

3D MOL for HMDB0030622 ((R)-Oxypeucedanin)

3D SDF for HMDB0030622 ((R)-Oxypeucedanin)

3D-SDF for HMDB0030622 ((R)-Oxypeucedanin)

PDB for HMDB0030622 ((R)-Oxypeucedanin)

3D PDB for HMDB0030622 ((R)-Oxypeucedanin)

SMILES for HMDB0030622 ((R)-Oxypeucedanin)

INCHI for HMDB0030622 ((R)-Oxypeucedanin)

Structure for HMDB0030622 ((R)-Oxypeucedanin)

3D Structure for HMDB0030622 ((R)-Oxypeucedanin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions