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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:58 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041296

Secondary Accession Numbers

HMDB41296

Metabolite Identification

Common Name

Moracin K

Description

Moracin K belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin K has been detected, but not quantified in, fruits and mulberries (Morus). This could make moracin K a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Moracin K.

Structure

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

HMDB0041296
     RDKit          3D
Moracin K
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.2015    1.2310   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.4063    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.0749    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.2888    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.0495    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.0972    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.9595   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -2.0737   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -2.9454   -1.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.2988   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.4289   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -1.4442   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.3354   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.0081   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.1099    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    1.4334    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    2.5421    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    0.6258    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.4872   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -1.2881   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -0.7868   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.3060    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.3204   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.6836   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.7371   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.9967    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    0.5813   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -0.5576    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.8412    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -0.7697    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    2.1613    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.7255    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -3.7365   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.1681   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.2004   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.7302    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821    3.4590    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    0.9063    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176   -1.1199   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -1.6693   -1.2922 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
  7 24  1  0
 24  2  1  0
 23  6  1  0
 23 11  2  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
M  END


  Mrv0541 05061312332D          

 24 27  0  0  0  0            999 V2000
   -0.0439    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0500    3.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4783    3.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    3.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    2.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535    1.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    2.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636    0.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043    1.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7255    4.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2310    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082   -0.4795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108    2.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  2  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  4  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041296

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3

> <INCHI_KEY>
HRYWITBPMMQCBB-UHFFFAOYSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.3273

> <EXACT_MASS>
324.099773622

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8145434894506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-hydroxy-7,7-dimethyl-7H-furo[2,3-f]chromen-2-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.689523139333333

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.249384634094172

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.633457081667801

> <JCHEM_PKA_STRONGEST_BASIC>
-3.020944127536852

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
90.24890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-2-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041296
     RDKit          3D
Moracin K
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.2015    1.2310   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.4063    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.0749    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.2888    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.0495    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.0972    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.9595   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -2.0737   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -2.9454   -1.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.2988   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.4289   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -1.4442   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.3354   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.0081   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.1099    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    1.4334    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    2.5421    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    0.6258    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.4872   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -1.2881   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -0.7868   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.3060    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.3204   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.6836   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.7371   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.9967    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    0.5813   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -0.5576    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.8412    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -0.7697    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    2.1613    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.7255    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -3.7365   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.1681   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.2004   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.7302    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821    3.4590    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    0.9063    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176   -1.1199   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -1.6693   -1.2922 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
  7 24  1  0
 24  2  1  0
 23  6  1  0
 23 11  2  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.082   3.984   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.020   2.006   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.395   4.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.856   4.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.427   6.121   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.832   3.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.829   0.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.053   2.234   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.093   6.204   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.475   4.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.557   1.867   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.736   6.932   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.141   4.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.207   3.128   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.290   0.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.166   3.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.746   3.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.479   1.771   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.128   3.032   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.688   8.471   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.498   3.937   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       3.562  -0.895   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.740   4.352   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.939   1.723   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3    4   14                                                       
CONECT    4    3   19                                                       
CONECT    5   10   12                                                       
CONECT    6   10   13                                                       
CONECT    7   11   15                                                       
CONECT    8   11   16                                                       
CONECT    9   12   13                                                       
CONECT   10    5    6   16                                                  
CONECT   11    7    8   17                                                  
CONECT   12    5    9   20                                                  
CONECT   13    6    9   21                                                  
CONECT   14    3   17   18                                                  
CONECT   15    7   18   22                                                  
CONECT   16    8   10   23                                                  
CONECT   17   11   14   23                                                  
CONECT   18   14   15   24                                                  
CONECT   19    1    2    4   24                                             
CONECT   20   12                                                            
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   16   17                                                       
CONECT   24   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0041296
HETATM    1  C1  UNL     1       5.202   1.231  -0.218  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.283   0.406   0.678  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.161  -0.075   1.820  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.224   1.289   1.170  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.960   1.049   0.920  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.542  -0.097   0.145  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.516  -0.959  -0.341  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.172  -2.074  -1.089  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.149  -2.945  -1.581  1.00  0.00           O  
HETATM   10  C9  UNL     1       0.835  -2.299  -1.335  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.112  -1.429  -0.843  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.473  -1.444  -0.955  1.00  0.00           C  
HETATM   13  C12 UNL     1      -1.938  -0.335  -0.271  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.356  -0.008  -0.165  1.00  0.00           C  
HETATM   15  C14 UNL     1      -3.793   1.110   0.527  1.00  0.00           C  
HETATM   16  C15 UNL     1      -5.131   1.433   0.636  1.00  0.00           C  
HETATM   17  O2  UNL     1      -5.549   2.542   1.323  1.00  0.00           O  
HETATM   18  C16 UNL     1      -6.104   0.626   0.039  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.677  -0.487  -0.650  1.00  0.00           C  
HETATM   20  O3  UNL     1      -6.642  -1.288  -1.242  1.00  0.00           O  
HETATM   21  C18 UNL     1      -4.335  -0.787  -0.744  1.00  0.00           C  
HETATM   22  O4  UNL     1      -0.909   0.306   0.222  1.00  0.00           O  
HETATM   23  C19 UNL     1       0.202  -0.320  -0.100  1.00  0.00           C  
HETATM   24  O5  UNL     1       3.822  -0.684  -0.064  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.576   1.737  -0.999  1.00  0.00           H  
HETATM   26  H2  UNL     1       5.707   1.997   0.389  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.920   0.581  -0.749  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.078  -0.558   1.472  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.474   0.841   2.384  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.628  -0.770   2.494  1.00  0.00           H  
HETATM   31  H7  UNL     1       3.550   2.161   1.760  1.00  0.00           H  
HETATM   32  H8  UNL     1       1.206   1.725   1.302  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.859  -3.737  -2.115  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.516  -3.168  -1.923  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.068  -2.200  -1.490  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.026   1.730   0.987  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.682   3.459   0.961  1.00  0.00           H  
HETATM   38  H14 UNL     1      -7.144   0.906   0.143  1.00  0.00           H  
HETATM   39  H15 UNL     1      -7.618  -1.120  -1.206  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.022  -1.669  -1.292  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   24
CONECT    3   28   29   30
CONECT    4    5    5   31
CONECT    5    6   32
CONECT    6    7    7   23
CONECT    7    8   24
CONECT    8    9   10   10
CONECT    9   33
CONECT   10   11   34
CONECT   11   12   23   23
CONECT   12   13   13   35
CONECT   13   14   22
CONECT   14   15   15   21
CONECT   15   16   36
CONECT   16   17   18   18
CONECT   17   37
CONECT   18   19   38
CONECT   19   20   21   21
CONECT   20   39
CONECT   21   40
CONECT   22   23
END

HMDB0041296
     RDKit          3D
Moracin K
 40 43  0  0  0  0  0  0  0  0999 V2000
    5.2015    1.2310   -0.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.4063    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1605   -0.0749    1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235    1.2888    1.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600    1.0495    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -0.0972    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.9595   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -2.0737   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494   -2.9454   -1.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -2.2988   -1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.4289   -0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4732   -1.4442   -0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.3354   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.0081   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    1.1099    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1311    1.4334    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5488    2.5421    1.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1041    0.6258    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.4872   -0.6503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6415   -1.2881   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350   -0.7868   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090    0.3060    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.3204   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218   -0.6836   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5761    1.7371   -0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071    1.9967    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203    0.5813   -0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776   -0.5576    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737    0.8412    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6284   -0.7697    2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    2.1613    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.7255    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -3.7365   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -3.1681   -1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676   -2.2004   -1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0265    1.7302    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6821    3.4590    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1441    0.9063    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6176   -1.1199   -1.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222   -1.6693   -1.2922 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 13 22  1  0
 22 23  1  0
  7 24  1  0
 24  2  1  0
 23  6  1  0
 23 11  2  0
 21 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 15 36  1  0
 17 37  1  0
 18 38  1  0
 20 39  1  0
 21 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₅

Average Molecular Weight

324.3273

Monoisotopic Molecular Weight

324.099773622

IUPAC Name

5-{5-hydroxy-7,7-dimethyl-7H-furo[2,3-f]chromen-2-yl}benzene-1,3-diol

Traditional Name

5-{5-hydroxy-7,7-dimethylfuro[2,3-f]chromen-2-yl}benzene-1,3-diol

CAS Registry Number

73338-90-6

SMILES

CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C19H16O5/c1-19(2)4-3-14-17-11(7-15(22)18(14)24-19)8-16(23-17)10-5-12(20)9-13(21)6-10/h3-9,20-22H,1-2H3

InChI Key

HRYWITBPMMQCBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
2-phenylbenzofuran
Phenylbenzofuran
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Organoheterocyclic compound
Oxacycle
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0041296)

Cellular substructure

Membrane (HMDB: HMDB0041296)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041296)

Source

Exogenous

Food

Food (HMDB: HMDB0041296)

Fruit

Berry

Mulberry (FooDB: FOOD00116)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041296)

Not Available

Nutrient (HMDB: HMDB0041296)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.081 g/L	ALOGPS
logP	3.82	ALOGPS
logP	3.69	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.25 m³·mol⁻¹	ChemAxon
Polarizability	34.81 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]+	176.182	31661259
DarkChem	[M-H]-	176.916	31661259
DeepCCS	[M+H]+	187.065	30932474
DeepCCS	[M-H]-	184.64	30932474
DeepCCS	[M-2H]-	219.056	30932474
DeepCCS	[M+Na]+	194.934	30932474
AllCCS	[M+H]+	177.2	32859911
AllCCS	[M+H-H2O]+	173.7	32859911
AllCCS	[M+NH4]+	180.5	32859911
AllCCS	[M+Na]+	181.4	32859911
AllCCS	[M-H]-	177.9	32859911
AllCCS	[M+Na-2H]-	177.0	32859911
AllCCS	[M+HCOO]-	176.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moracin K	CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1	4266.7	Standard polar	33892256
Moracin K	CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1	2950.5	Standard non polar	33892256
Moracin K	CC1(C)OC2=C(O)C=C3C=C(OC3=C2C=C1)C1=CC(O)=CC(O)=C1	3242.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moracin K,1TMS,isomer #1	CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O)=C2)=C1	3181.4	Semi standard non polar	33892256
Moracin K,1TMS,isomer #2	CC1(C)C=CC2=C(O1)C(O)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C1	3210.2	Semi standard non polar	33892256
Moracin K,2TMS,isomer #1	CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C)=C2)=C1	3063.0	Semi standard non polar	33892256
Moracin K,2TMS,isomer #2	CC1(C)C=CC2=C(O1)C(O)=CC1=C2OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C1	3138.5	Semi standard non polar	33892256
Moracin K,3TMS,isomer #1	CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C)=CC1=C2OC(C2=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C2)=C1	3067.3	Semi standard non polar	33892256
Moracin K,1TBDMS,isomer #1	CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O)=C2)=C1	3480.7	Semi standard non polar	33892256
Moracin K,1TBDMS,isomer #2	CC1(C)C=CC2=C(O1)C(O)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1	3472.8	Semi standard non polar	33892256
Moracin K,2TBDMS,isomer #1	CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=CC1=C2OC(C2=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1	3602.3	Semi standard non polar	33892256
Moracin K,2TBDMS,isomer #2	CC1(C)C=CC2=C(O1)C(O)=CC1=C2OC(C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1	3658.7	Semi standard non polar	33892256
Moracin K,3TBDMS,isomer #1	CC1(C)C=CC2=C(O1)C(O[Si](C)(C)C(C)(C)C)=CC1=C2OC(C2=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C2)=C1	3793.0	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 - Moracin K GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-0389000000-5ffbf4fc9c8790ac35ba	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin K GC-MS (3 TMS) - 70eV, Positive	splash10-00or-3200970000-de80079d1f347bdda3a3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin K 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 - Moracin K 10V, Positive-QTOF	splash10-004i-0009000000-8e3f8a69517dd8790184	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 20V, Positive-QTOF	splash10-004i-0049000000-e9e66b2206f36a5ccd1b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 40V, Positive-QTOF	splash10-014i-4190000000-4c2965daaa92d771fe9e	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 10V, Negative-QTOF	splash10-00di-0009000000-46f16748c3883056c4d9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 20V, Negative-QTOF	splash10-00di-0019000000-5a29c0d3ff057c087f67	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 40V, Negative-QTOF	splash10-0a4i-1093000000-c349baff6f85cea00f3f	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 10V, Positive-QTOF	splash10-004i-0009000000-dc22b0ed525b8e9546c4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 20V, Positive-QTOF	splash10-004i-0049000000-b43539926fb8d317762c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 40V, Positive-QTOF	splash10-014i-1090000000-4c33199310d5be25677f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 10V, Negative-QTOF	splash10-00di-0009000000-b813469f83907fb8c81a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 20V, Negative-QTOF	splash10-00di-0019000000-79bb08c28a7084d13a65	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin K 40V, Negative-QTOF	splash10-0019-0090000000-6c74fe7a2f12e3d9aaec	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

FDB021213

KNApSAcK ID

C00036155

Chemspider ID

30777550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118726653

PDB ID

Not Available

ChEBI ID

175135

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Moracin K (HMDB0041296)

MOL for HMDB0041296 (Moracin K)

3D MOL for HMDB0041296 (Moracin K)

3D SDF for HMDB0041296 (Moracin K)

3D-SDF for HMDB0041296 (Moracin K)

PDB for HMDB0041296 (Moracin K)

3D PDB for HMDB0041296 (Moracin K)

SMILES for HMDB0041296 (Moracin K)

INCHI for HMDB0041296 (Moracin K)

Structure for HMDB0041296 (Moracin K)

3D Structure for HMDB0041296 (Moracin K)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra