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Showing metabocard for 4',5'-Dihydropsoralen (HMDB0302123)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 06:48:01 UTC
Update Date2021-09-23 06:48:02 UTC
HMDB IDHMDB0302123
Secondary Accession NumbersNone
Metabolite Identification
Common Name4',5'-Dihydropsoralen
Description4',5'-dihydropsoralen 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. 4',5'-dihydropsoralen is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4',5'-dihydropsoralen can be found in fig, which makes 4',5'-dihydropsoralen a potential biomarker for the consumption of this food product.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302123 (4',5'-Dihydropsoralen)

  Mrv0541 02241221322D          

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302123 (4',5'-Dihydropsoralen)

HMDB0302123
     RDKit          3D
4',5'-Dihydropsoralen
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6502   -0.8188   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.3876   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    0.8707   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    1.3193    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    0.5379    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.9929    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.1996    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -1.0466   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.4951   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -0.7102   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.1298   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.6603   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.5920   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    0.3552    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.4980    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.2973    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.9691    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -2.4929   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.1214   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.9231    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -0.0553    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    1.3929    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 11  2  1  0
 10  5  1  0
 14  7  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  9 18  1  0
 13 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0302123 (4',5'-Dihydropsoralen)

  Mrv0541 02241221322D          

 14 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -0.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302123

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1OC2=CC3=C(CCO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2

> <INCHI_KEY>
VXGRJERITKFWPL-UHFFFAOYSA-N

> <FORMULA>
C11H8O3

> <MOLECULAR_WEIGHT>
188.1794

> <EXACT_MASS>
188.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83308430122846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2H,3H,7H-furo[3,2-g]chromen-7-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.665576856

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850336552914787

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
51.32140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2H,3H-furo[3,2-g]chromen-7-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302123 (4',5'-Dihydropsoralen)

HMDB0302123
     RDKit          3D
4',5'-Dihydropsoralen
 22 24  0  0  0  0  0  0  0  0999 V2000
    4.6502   -0.8188   -0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.3876   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4350    0.8707   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    1.3193    0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    0.5379    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1924    0.9929    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.1996    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1313   -1.0466   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1252   -1.4951   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -0.7102   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -1.1298   -0.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058   -1.6603   -0.2423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.5920   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7575    0.3552    0.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2972    1.4980    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.2973    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.9691    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -2.4929   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631   -0.1214   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -0.9231    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265   -0.0553    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983    1.3929    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  8 12  1  0
 12 13  1  0
 13 14  1  0
 11  2  1  0
 10  5  1  0
 14  7  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  9 18  1  0
 13 19  1  0
 13 20  1  0
 14 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0302123 (4',5'-Dihydropsoralen)

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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.133  -0.294   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.038  -1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.133  -2.786   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11    4   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    2                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0302123 (4',5'-Dihydropsoralen)

COMPND    HMDB0302123
HETATM    1  O1  UNL     1       4.650  -0.819  -0.935  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.520  -0.388  -0.584  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.435   0.871  -0.037  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.192   1.319   0.339  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.042   0.538   0.178  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.192   0.993   0.556  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.299   0.200   0.384  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.131  -1.047  -0.170  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.125  -1.495  -0.548  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.252  -0.710  -0.383  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.443  -1.130  -0.738  1.00  0.00           O  
HETATM   12  O3  UNL     1      -2.406  -1.660  -0.242  1.00  0.00           O  
HETATM   13  C10 UNL     1      -3.363  -0.592  -0.328  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.757   0.355   0.678  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.297   1.498   0.101  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.023   2.297   0.779  1.00  0.00           H  
HETATM   17  H3  UNL     1      -0.321   1.969   0.989  1.00  0.00           H  
HETATM   18  H4  UNL     1       0.245  -2.493  -0.989  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.363  -0.121  -1.305  1.00  0.00           H  
HETATM   20  H6  UNL     1      -4.365  -0.923   0.001  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.927  -0.055   1.693  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.098   1.393   0.563  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   11
CONECT    3    4    4   15
CONECT    4    5   16
CONECT    5    6    6   10
CONECT    6    7   17
CONECT    7    8    8   14
CONECT    8    9   12
CONECT    9   10   10   18
CONECT   10   11
CONECT   12   13
CONECT   13   14   19   20
CONECT   14   21   22
END
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SMILES for HMDB0302123 (4',5'-Dihydropsoralen)

O=C1OC2=CC3=C(CCO3)C=C2C=C1
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INCHI for HMDB0302123 (4',5'-Dihydropsoralen)

InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H8O3
Average Molecular Weight188.1794
Monoisotopic Molecular Weight188.047344122
IUPAC Name2H,3H,7H-furo[3,2-g]chromen-7-one
Traditional Name2H,3H-furo[3,2-g]chromen-7-one
CAS Registry NumberNot Available
SMILES
O=C1OC2=CC3=C(CCO3)C=C2C=C1
InChI Identifier
InChI=1S/C11H8O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-2,5-6H,3-4H2
InChI KeyVXGRJERITKFWPL-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
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • 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
Predicted Chromatographic Properties
Spectra
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 IDFDB001884
KNApSAcK IDC00035226
Chemspider ID133495
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
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References
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