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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:50:53 UTC

Update Date

2022-03-07 02:56:33 UTC

HMDB ID

HMDB0040315

Secondary Accession Numbers

HMDB40315

Metabolite Identification

Common Name

Moracin P

Description

Moracin P belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Moracin P is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, moracin p has been detected, but not quantified in, fruits and mulberries. This could make moracin p a potential biomarker for the consumption of these foods.

Structure

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

HMDB0040315
     RDKit          3D
Moracin P
 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.3737    0.4556   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.2376   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.7110    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.0684    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    0.5643    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    1.2610   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.6982    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.1681   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.2750    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.4300    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.5910   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.7676   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    2.9512   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    0.7061   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.4718    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.5117    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -0.6187    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.8582    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.5955    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.3178    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.7369    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.4843    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.2134   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.7839    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.1796   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -0.0983   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    1.5621   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    1.4635   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -0.1428    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    1.1554    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.2953   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    2.4192   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    3.1036   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    0.8379   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -2.4049    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.5492    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.8110    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.3307    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -2.5667    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.1421    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -1.7247   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915   -2.5392    0.8114 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 21  5  1  0
 19  7  2  0
 17 10  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
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END


  Mrv0541 05061311452D          

 24 27  0  0  0  0            999 V2000
   -0.8125    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822    1.6002    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
    5.3649    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1899   -0.3020    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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -1.0164    0.0000 O   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
    3.6425    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14  5  2  0  0  0  0
 14  8  1  0  0  0  0
 15  6  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  0  0  0  0
 17 11  2  0  0  0  0
 18  7  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040315

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3

> <INCHI_KEY>
QFUCSEIKNTUPPA-UHFFFAOYSA-N

> <FORMULA>
C19H18O5

> <MOLECULAR_WEIGHT>
326.3432

> <EXACT_MASS>
326.115423686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.71286868068856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.0414990506666664

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.272315228978538

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.816923656439513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.046982355065512

> <JCHEM_POLAR_SURFACE_AREA>
83.06

> <JCHEM_REFRACTIVITY>
88.66690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040315
     RDKit          3D
Moracin P
 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.3737    0.4556   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.2376   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.7110    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.0684    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    0.5643    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    1.2610   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.6982    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.1681   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.2750    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.4300    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.5910   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.7676   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    2.9512   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    0.7061   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.4718    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.5117    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -0.6187    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.8582    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.5955    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.3178    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.7369    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.4843    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.2134   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.7839    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.1796   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -0.0983   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    1.5621   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    1.4635   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -0.1428    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    1.1554    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.2953   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    2.4192   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    3.1036   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    0.8379   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -2.4049    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.5492    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.8110    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.3307    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -2.5667    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.1421    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -1.7247   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915   -2.5392    0.8114 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 21  5  1  0
 19  7  2  0
 17 10  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
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  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      -1.517   1.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.527   2.987   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.014   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.014  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.799  -0.476   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.324   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.244   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.554   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.554  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.704   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.324   3.437   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      12.324  -1.897   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       6.799   2.016   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   19                                                            
CONECT    3   10   11                                                       
CONECT    4   12   13                                                       
CONECT    5   12   14                                                       
CONECT    6   10   15                                                       
CONECT    7   11   18                                                       
CONECT    8   13   14                                                       
CONECT    9   16   17                                                       
CONECT   10    3    6   16                                                  
CONECT   11    3    7   17                                                  
CONECT   12    4    5   15                                                  
CONECT   13    4    8   20                                                  
CONECT   14    5    8   21                                                  
CONECT   15    6   12   23                                                  
CONECT   16    9   10   23                                                  
CONECT   17    9   11   24                                                  
CONECT   18    7   19   22                                                  
CONECT   19    1    2   18   24                                             
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   18                                                            
CONECT   23   15   16                                                       
CONECT   24   17   19                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0040315
HETATM    1  C1  UNL     1      -4.374   0.456  -1.921  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.337   0.238  -0.405  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.681   0.711   0.137  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.300   1.068   0.081  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.022   0.564   0.221  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.887   1.261  -0.066  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.361   0.698   0.096  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.569   1.168  -0.112  1.00  0.00           O  
HETATM    9  C7  UNL     1       2.473   0.275   0.180  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.915   0.430   0.078  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.512   1.591  -0.359  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.868   1.768  -0.467  1.00  0.00           C  
HETATM   13  O3  UNL     1       6.445   2.951  -0.911  1.00  0.00           O  
HETATM   14  C11 UNL     1       6.683   0.706  -0.111  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.124  -0.472   0.331  1.00  0.00           C  
HETATM   16  O4  UNL     1       6.965  -1.512   0.678  1.00  0.00           O  
HETATM   17  C13 UNL     1       4.760  -0.619   0.428  1.00  0.00           C  
HETATM   18  C14 UNL     1       1.817  -0.858   0.609  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.458  -0.595   0.558  1.00  0.00           C  
HETATM   20  C16 UNL     1      -0.678  -1.318   0.855  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.917  -0.737   0.686  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.181  -1.484   0.997  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.134  -1.213  -0.121  1.00  0.00           C  
HETATM   24  O5  UNL     1      -5.369  -1.784   0.183  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.403   0.180  -2.363  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.217  -0.098  -2.372  1.00  0.00           H  
HETATM   27  H3  UNL     1      -4.488   1.562  -2.058  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.132   1.464  -0.530  1.00  0.00           H  
HETATM   29  H5  UNL     1      -6.370  -0.143   0.292  1.00  0.00           H  
HETATM   30  H6  UNL     1      -5.505   1.155   1.157  1.00  0.00           H  
HETATM   31  H7  UNL     1      -0.968   2.295  -0.435  1.00  0.00           H  
HETATM   32  H8  UNL     1       3.863   2.419  -0.636  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.420   3.104  -0.998  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.765   0.838  -0.194  1.00  0.00           H  
HETATM   35  H11 UNL     1       6.610  -2.405   1.011  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.328  -1.549   0.776  1.00  0.00           H  
HETATM   37  H13 UNL     1       2.221  -1.811   0.939  1.00  0.00           H  
HETATM   38  H14 UNL     1      -0.584  -2.331   1.216  1.00  0.00           H  
HETATM   39  H15 UNL     1      -2.955  -2.567   1.015  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.612  -1.142   1.964  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.750  -1.725  -1.045  1.00  0.00           H  
HETATM   42  H18 UNL     1      -5.291  -2.539   0.811  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3    4   23
CONECT    3   28   29   30
CONECT    4    5
CONECT    5    6    6   21
CONECT    6    7   31
CONECT    7    8   19   19
CONECT    8    9
CONECT    9   10   18   18
CONECT   10   11   11   17
CONECT   11   12   32
CONECT   12   13   14   14
CONECT   13   33
CONECT   14   15   34
CONECT   15   16   17   17
CONECT   16   35
CONECT   17   36
CONECT   18   19   37
CONECT   19   20
CONECT   20   21   21   38
CONECT   21   22
CONECT   22   23   39   40
CONECT   23   24   41
CONECT   24   42
END

HMDB0040315
     RDKit          3D
Moracin P
 42 45  0  0  0  0  0  0  0  0999 V2000
   -4.3737    0.4556   -1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3373    0.2376   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.7110    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    1.0684    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    0.5643    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    1.2610   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3609    0.6982    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.1681   -0.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.2750    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    0.4300    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5118    1.5910   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    1.7676   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4449    2.9512   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6827    0.7061   -0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1243   -0.4718    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653   -1.5117    0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7599   -0.6187    0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -0.8582    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583   -0.5955    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -1.3178    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.7369    0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -1.4843    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339   -1.2134   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3695   -1.7839    0.1832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.1796   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2174   -0.0983   -2.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4882    1.5621   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1318    1.4635   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3703   -0.1428    0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051    1.1554    1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    2.2953   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630    2.4192   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4196    3.1036   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7653    0.8379   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -2.4049    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.5492    0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205   -1.8110    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -2.3307    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552   -2.5667    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.1421    1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495   -1.7247   -1.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2915   -2.5392    0.8114 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  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  9 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23  2  1  0
 21  5  1  0
 19  7  2  0
 17 10  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
  6 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 16 35  1  0
 17 36  1  0
 18 37  1  0
 20 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 24 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-Moracin p	HMDB
5-(6,7-Dihydro-6-hydroxy-7,7-dimethyl-5H-furo[3,2-g][1]benzopyran-2-yl)-1,3-benzenediol, 9ci	HMDB
Moracin p	MeSH

Chemical Formula

C₁₉H₁₈O₅

Average Molecular Weight

326.3432

Monoisotopic Molecular Weight

326.115423686

IUPAC Name

5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol

Traditional Name

5-{11-hydroxy-12,12-dimethyl-4,13-dioxatricyclo[7.4.0.0³,⁷]trideca-1(9),2,5,7-tetraen-5-yl}benzene-1,3-diol

CAS Registry Number

102841-46-3

SMILES

CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C19H18O5/c1-19(2)18(22)7-11-3-10-6-15(23-16(10)9-17(11)24-19)12-4-13(20)8-14(21)5-12/h3-6,8-9,18,20-22H,7H2,1-2H3

InChI Key

QFUCSEIKNTUPPA-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
Chromane
Benzopyran
1-benzopyran
Benzofuran
Resorcinol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Secondary alcohol
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0040315)

Cellular substructure

Membrane (HMDB: HMDB0040315)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040315)

Source

Exogenous

Food

Food (HMDB: HMDB0040315)

Fruit

Berry

Mulberry (FooDB: FOOD00116)

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0040315)

Not Available

Nutrient (HMDB: HMDB0040315)

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	0.11 g/L	ALOGPS
logP	3.5	ALOGPS
logP	3.04	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.82	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	88.67 m³·mol⁻¹	ChemAxon
Polarizability	35.71 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]+	178.495	31661259
DarkChem	[M-H]-	177.839	31661259
DeepCCS	[M+H]+	179.733	30932474
DeepCCS	[M-H]-	177.375	30932474
DeepCCS	[M-2H]-	211.536	30932474
DeepCCS	[M+Na]+	187.558	30932474
AllCCS	[M+H]+	178.8	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	182.0	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	181.6	32859911
AllCCS	[M+Na-2H]-	181.0	32859911
AllCCS	[M+HCOO]-	180.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Moracin P	CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1	4605.2	Standard polar	33892256
Moracin P	CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1	2986.9	Standard non polar	33892256
Moracin P	CC1(C)OC2=C(CC1O)C=C1C=C(OC1=C2)C1=CC(O)=CC(O)=C1	3323.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Moracin P,1TMS,isomer #1	CC1(C)OC2=CC3=C(C=C(C4=CC(O)=CC(O)=C4)O3)C=C2CC1O[Si](C)(C)C	3215.7	Semi standard non polar	33892256
Moracin P,1TMS,isomer #2	CC1(C)OC2=CC3=C(C=C(C4=CC(O)=CC(O[Si](C)(C)C)=C4)O3)C=C2CC1O	3173.4	Semi standard non polar	33892256
Moracin P,2TMS,isomer #1	CC1(C)OC2=CC3=C(C=C(C4=CC(O)=CC(O[Si](C)(C)C)=C4)O3)C=C2CC1O[Si](C)(C)C	3118.2	Semi standard non polar	33892256
Moracin P,2TMS,isomer #2	CC1(C)OC2=CC3=C(C=C(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)O3)C=C2CC1O	3175.3	Semi standard non polar	33892256
Moracin P,3TMS,isomer #1	CC1(C)OC2=CC3=C(C=C(C4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)=C4)O3)C=C2CC1O[Si](C)(C)C	3153.9	Semi standard non polar	33892256
Moracin P,1TBDMS,isomer #1	CC1(C)OC2=CC3=C(C=C(C4=CC(O)=CC(O)=C4)O3)C=C2CC1O[Si](C)(C)C(C)(C)C	3473.6	Semi standard non polar	33892256
Moracin P,1TBDMS,isomer #2	CC1(C)OC2=CC3=C(C=C(C4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4)O3)C=C2CC1O	3432.4	Semi standard non polar	33892256
Moracin P,2TBDMS,isomer #1	CC1(C)OC2=CC3=C(C=C(C4=CC(O)=CC(O[Si](C)(C)C(C)(C)C)=C4)O3)C=C2CC1O[Si](C)(C)C(C)(C)C	3632.4	Semi standard non polar	33892256
Moracin P,2TBDMS,isomer #2	CC1(C)OC2=CC3=C(C=C(C4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4)O3)C=C2CC1O	3620.3	Semi standard non polar	33892256
Moracin P,3TBDMS,isomer #1	CC1(C)OC2=CC3=C(C=C(C4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C4)O3)C=C2CC1O[Si](C)(C)C(C)(C)C	3793.4	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 P GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0194000000-f280dcf5cf149d3a63e8	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin P GC-MS (3 TMS) - 70eV, Positive	splash10-004i-4020690000-1b0055d4d578b57ac590	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin P GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Moracin P 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moracin P LC-ESI-qTof , Positive-QTOF	splash10-0r03-0197000000-865c92324442e6f95288	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Moracin P , positive-QTOF	splash10-0r03-0197000000-865c92324442e6f95288	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 10V, Positive-QTOF	splash10-056r-0049000000-c9bdff25f9ad82c8f059	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 20V, Positive-QTOF	splash10-0a4i-0091000000-0eee2fcaee96474d7bd0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 40V, Positive-QTOF	splash10-015i-5290000000-fe0859239e96b6979287	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 10V, Negative-QTOF	splash10-004i-0009000000-89c3fed4746fc3673999	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 20V, Negative-QTOF	splash10-0fi0-7069000000-39be0acb11f935b966eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 40V, Negative-QTOF	splash10-0pcc-2090000000-2e48f564c0583da72caf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 10V, Positive-QTOF	splash10-004i-0009000000-efaf5faee85b592bf780	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 20V, Positive-QTOF	splash10-056r-0059000000-c5937d21f8e2a8c4ff5f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 40V, Positive-QTOF	splash10-052o-0091000000-37b44b851aa5f5b40848	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 10V, Negative-QTOF	splash10-004i-0009000000-eb4115fb4604aff3db3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 20V, Negative-QTOF	splash10-056r-0089000000-c89ae93f6774b4913656	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Moracin P 40V, Negative-QTOF	splash10-0a4l-1191000000-33867cb777bf372fe4f4	2021-09-24	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

FDB020038

KNApSAcK ID

C00036158

Chemspider ID

23267518

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14539884

PDB ID

Not Available

ChEBI ID

Not Available

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 P (HMDB0040315)

MOL for HMDB0040315 (Moracin P)

3D MOL for HMDB0040315 (Moracin P)

3D SDF for HMDB0040315 (Moracin P)

3D-SDF for HMDB0040315 (Moracin P)

PDB for HMDB0040315 (Moracin P)

3D PDB for HMDB0040315 (Moracin P)

SMILES for HMDB0040315 (Moracin P)

INCHI for HMDB0040315 (Moracin P)

Structure for HMDB0040315 (Moracin P)

3D Structure for HMDB0040315 (Moracin P)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra