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Showing metabocard for (+)-marmesin (HMDB0303942)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:51:08 UTC
Update Date2021-09-24 05:51:08 UTC
HMDB IDHMDB0303942
Secondary Accession NumbersNone
Metabolite Identification
Common Name(+)-marmesin
Description(+)-marmesin is a member of the class of compounds known as psoralens. Psoralens 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 (+)-marmesin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (+)-marmesin can be found in a number of food items such as common wheat, mango, broad bean, and rubus (blackberry, raspberry), which makes (+)-marmesin a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303942 ((+)-marmesin)


  Mrv1533004251509022D          

 18 20  0  0  0  0            999 V2000
    1.3433   -4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -3.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303942 ((+)-marmesin)

HMDB0303942
     RDKit          3D
(+)-marmesin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.0815    0.7585   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.1941   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.3080   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.1465    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.9720    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -1.4873    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.9606    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.5600    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -0.1954    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.1701    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    0.5138    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.8652    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    1.1850    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.8945   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.5386   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.1751   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -0.1916   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -0.5519    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    1.3047   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.0567   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.4290   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -0.1511   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -1.4176    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    0.2027    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.6135    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -1.7716   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -2.6030    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.1186    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.2043    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.1885   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.5445   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.1744   -1.8142 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
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18  8  1  0
 16 10  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
M  END
Download

3D SDF for HMDB0303942 ((+)-marmesin)


  Mrv1533004251509022D          

 18 20  0  0  0  0            999 V2000
    1.3433   -4.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5983   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -3.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -3.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    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
  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  5 18  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303942

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1COC2=CC3=C(C=CC(=O)O3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3

> <INCHI_KEY>
YGWFATZZDWWLRC-UHFFFAOYSA-N

> <FORMULA>
C14H14O4

> <MOLECULAR_WEIGHT>
246.262

> <EXACT_MASS>
246.089208931

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
25.26358458127772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.3325794856666664

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.842350626880268

> <JCHEM_PKA_STRONGEST_BASIC>
-2.867755835802569

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
66.6799

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0303942 ((+)-marmesin)

HMDB0303942
     RDKit          3D
(+)-marmesin
 32 34  0  0  0  0  0  0  0  0999 V2000
   -2.0815    0.7585   -1.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3378    0.1941   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594   -0.3080   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    1.1465    0.8376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -0.9720    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7248   -1.4873    1.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.9606    2.3667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -0.5600    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902   -0.1954    1.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    0.1701    0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    0.5138    1.1190 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7031    0.8652    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    1.1850    0.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765    0.8945   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    0.5386   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908    0.1751   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -0.1916   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -0.5519    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151    1.3047   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.0567   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.4290   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -0.1511   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -1.4176    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    0.2027    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    1.6135    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -1.7716   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -2.6030    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833   -1.1186    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.2043    2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1266    1.1885   -1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.5445   -2.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6063   -0.1744   -1.8142 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
  2  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  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  5  1  0
 18  8  1  0
 16 10  2  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  9 29  1  0
 14 30  1  0
 15 31  1  0
 17 32  1  0
M  END
Download

PDB for HMDB0303942 ((+)-marmesin)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.508  -7.788   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.983  -6.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.448  -6.799   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.519  -5.847   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.459  -4.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.554  -3.613   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.459  -2.367   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.925  -2.073   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.259  -2.843   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.592  -2.073   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END
Download

3D PDB for HMDB0303942 ((+)-marmesin)

COMPND    HMDB0303942
HETATM    1  C1  UNL     1      -2.082   0.759  -1.523  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.338   0.194  -0.148  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.759  -0.308  -0.107  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.193   1.147   0.838  1.00  0.00           O  
HETATM    5  C4  UNL     1      -1.423  -0.972   0.161  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.725  -1.487   1.535  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.687  -0.961   2.367  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.389  -0.560   1.554  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.690  -0.195   1.832  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.591   0.170   0.835  1.00  0.00           C  
HETATM   11  O3  UNL     1       3.825   0.514   1.119  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.703   0.865   0.199  1.00  0.00           C  
HETATM   13  O4  UNL     1       5.876   1.185   0.543  1.00  0.00           O  
HETATM   14  C10 UNL     1       4.376   0.894  -1.142  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.086   0.539  -1.477  1.00  0.00           C  
HETATM   16  C12 UNL     1       2.191   0.175  -0.483  1.00  0.00           C  
HETATM   17  C13 UNL     1       0.881  -0.192  -0.765  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.003  -0.552   0.232  1.00  0.00           C  
HETATM   19  H1  UNL     1      -3.015   1.305  -1.819  1.00  0.00           H  
HETATM   20  H2  UNL     1      -1.933  -0.057  -2.257  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.192   1.429  -1.543  1.00  0.00           H  
HETATM   22  H4  UNL     1      -4.285  -0.151  -1.094  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.802  -1.418   0.073  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.360   0.203   0.672  1.00  0.00           H  
HETATM   25  H7  UNL     1      -1.339   1.614   0.796  1.00  0.00           H  
HETATM   26  H8  UNL     1      -1.582  -1.772  -0.586  1.00  0.00           H  
HETATM   27  H9  UNL     1      -1.708  -2.603   1.553  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.683  -1.119   1.952  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.991  -0.204   2.875  1.00  0.00           H  
HETATM   30  H12 UNL     1       5.127   1.189  -1.863  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.778   0.544  -2.512  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.606  -0.174  -1.814  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4    5
CONECT    3   22   23   24
CONECT    4   25
CONECT    5    6   18   26
CONECT    6    7   27   28
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   29
CONECT   10   11   16   16
CONECT   11   12
CONECT   12   13   13   14
CONECT   14   15   15   30
CONECT   15   16   31
CONECT   16   17
CONECT   17   18   18   32
END
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SMILES for HMDB0303942 ((+)-marmesin)

CC(C)(O)C1COC2=CC3=C(C=CC(=O)O3)C=C12
Download

INCHI for HMDB0303942 ((+)-marmesin)

InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC14H14O4
Average Molecular Weight246.262
Monoisotopic Molecular Weight246.089208931
IUPAC Name3-(2-hydroxypropan-2-yl)-2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name3-(2-hydroxypropan-2-yl)-2H,3H-furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
CC(C)(O)C1COC2=CC3=C(C=CC(=O)O3)C=C12
InChI Identifier
InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3
InChI KeyYGWFATZZDWWLRC-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.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassFuranocoumarins
Direct ParentPsoralens
Alternative Parents
Substituents
  • Psoralen
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Heteroaromatic compound
  • Tertiary alcohol
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.97ALOGPS
logP1.33ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)14.84ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity66.68 m³·mol⁻¹ChemAxon
Polarizability25.26 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
AllCCS[M+H]+153.95332859911
AllCCS[M+H-H2O]+149.99332859911
AllCCS[M+Na]+158.69532859911
AllCCS[M+NH4]+157.63532859911
AllCCS[M-H]-160.44532859911
AllCCS[M+Na-2H]-160.13432859911
AllCCS[M+HCOO]-159.90832859911
DeepCCS[M-2H]-188.98830932474
DeepCCS[M+Na]+164.55330932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 10V, Positive-QTOFsplash10-004j-0090000000-d601a6a0a320a42b9f812015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 20V, Positive-QTOFsplash10-004s-1590000000-ab87b71d25fd06a8daf72015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 40V, Positive-QTOFsplash10-03ds-2960000000-8fc5536390ff7cab85a52015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 10V, Negative-QTOFsplash10-0002-0190000000-68351db3f68e6e779f972015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 20V, Negative-QTOFsplash10-002k-0790000000-d4acbf224e9a1403e7be2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 40V, Negative-QTOFsplash10-014l-0910000000-92397065eaef5c744ff92015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 10V, Positive-QTOFsplash10-004i-0090000000-bad04823bc9f141375112021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 20V, Positive-QTOFsplash10-002k-1590000000-653dc7d7c9b3d46c057c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 40V, Positive-QTOFsplash10-0pvi-8940000000-d47ece57790649b458bf2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 10V, Negative-QTOFsplash10-0005-0090000000-9d54fa7d1d44511086d92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 20V, Negative-QTOFsplash10-0002-1590000000-ece3764782f90ff97b952021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (+)-marmesin 40V, Negative-QTOFsplash10-02as-0910000000-0b20a5c32dc44035dac32021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030073
KNApSAcK IDNot Available
Chemspider ID27420464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound49874704
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 ReferencesNot Available