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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:38:41 UTC

Update Date

2022-03-07 02:52:40 UTC

HMDB ID

HMDB0030731

Secondary Accession Numbers

HMDB30731

Metabolite Identification

Common Name

3-(1,1-Dimethylallyl)herniarin

Description

3-(1,1-Dimethylallyl)herniarin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 3-(1,1-Dimethylallyl)herniarin.

Structure

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

HMDB0030731
     RDKit          3D
3-(1,1-Dimethylallyl)herniarin
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.0885    0.2053    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.9230    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.4180   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.9570   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.3239   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.3915   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.7903   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.7866   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.9619   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.9356   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -0.7449   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.7937    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    0.2836    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.3937    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.4139    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.5587    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    1.5402    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.6039    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.7664    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    0.5812    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.8976    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.6369    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -0.8777   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.4465   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.2893   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.3730   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    0.9846   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.7251   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -2.8829   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.8651   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.1864    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    0.5207   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -0.0437    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.3256    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  6  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END


  Mrv0541 05061305282D          

 18 19  0  0  0  0            999 V2000
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 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   -1.6500    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
    0.7145   -1.2375    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
    2.1434   -1.2375    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 17 11  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030731

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3

> <INCHI_KEY>
BTXKAWICQLJRID-UHFFFAOYSA-N

> <FORMULA>
C15H16O3

> <MOLECULAR_WEIGHT>
244.2857

> <EXACT_MASS>
244.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.55214738660522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.193454399

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831751740600647

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
70.63870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0030731
     RDKit          3D
3-(1,1-Dimethylallyl)herniarin
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.0885    0.2053    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.9230    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.4180   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.9570   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.3239   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.3915   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.7903   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.7866   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.9619   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.9356   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -0.7449   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.7937    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    0.2836    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.3937    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.4139    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.5587    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    1.5402    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.6039    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.7664    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    0.5812    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.8976    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.6369    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -0.8777   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.4465   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.2893   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.3730   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    0.9846   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.7251   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -2.8829   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.8651   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.1864    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    0.5207   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -0.0437    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.3256    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  6  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.232   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.772  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   15                                                            
CONECT    3   15                                                            
CONECT    4   17                                                            
CONECT    5    1   15                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8   10   12                                                       
CONECT    9   11   13                                                       
CONECT   10    6    8   13                                                  
CONECT   11    7    9   17                                                  
CONECT   12    8   14   15                                                  
CONECT   13    9   10   18                                                  
CONECT   14   12   16   18                                                  
CONECT   15    2    3    5   12                                             
CONECT   16   14                                                            
CONECT   17    4   11                                                       
CONECT   18   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0030731
HETATM    1  C1  UNL     1      -3.089   0.205   2.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.210   0.923   1.078  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.712   0.418  -0.245  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.296  -0.957  -0.488  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.233   1.324  -1.310  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.243   0.391  -0.162  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.575  -0.790  -0.326  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.819  -0.787  -0.241  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.538  -1.962  -0.401  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.914  -1.936  -0.314  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.576  -0.745  -0.068  1.00  0.00           C  
HETATM   12  O1  UNL     1       4.953  -0.794   0.006  1.00  0.00           O  
HETATM   13  C12 UNL     1       5.798   0.284   0.243  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.834   0.394   0.084  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.450   0.414   0.004  1.00  0.00           C  
HETATM   16  O2  UNL     1       0.783   1.559   0.161  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.523   1.540   0.080  1.00  0.00           C  
HETATM   18  O3  UNL     1      -1.213   2.604   0.222  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.622  -0.766   2.144  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.450   0.581   3.119  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.682   1.898   1.141  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.124  -1.637   0.371  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.390  -0.878  -0.627  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.888  -1.446  -1.373  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.683   1.289  -2.255  1.00  0.00           H  
HETATM   26  H8  UNL     1      -3.375   2.373  -0.923  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.282   0.985  -1.548  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.058  -1.725  -0.516  1.00  0.00           H  
HETATM   29  H11 UNL     1       0.997  -2.883  -0.592  1.00  0.00           H  
HETATM   30  H12 UNL     1       3.452  -2.865  -0.442  1.00  0.00           H  
HETATM   31  H13 UNL     1       5.327   1.186   0.629  1.00  0.00           H  
HETATM   32  H14 UNL     1       6.333   0.521  -0.720  1.00  0.00           H  
HETATM   33  H15 UNL     1       6.550  -0.044   1.009  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.323   1.326   0.274  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4    5    6
CONECT    4   22   23   24
CONECT    5   25   26   27
CONECT    6    7    7   17
CONECT    7    8   28
CONECT    8    9    9   15
CONECT    9   10   29
CONECT   10   11   11   30
CONECT   11   12   14
CONECT   12   13
CONECT   13   31   32   33
CONECT   14   15   15   34
CONECT   15   16
CONECT   16   17
CONECT   17   18   18
END

HMDB0030731
     RDKit          3D
3-(1,1-Dimethylallyl)herniarin
 34 35  0  0  0  0  0  0  0  0999 V2000
   -3.0885    0.2053    2.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104    0.9230    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7122    0.4180   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2960   -0.9570   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    1.3239   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.3915   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751   -0.7903   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193   -0.7866   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5378   -1.9619   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.9356   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5759   -0.7449   -0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.7937    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7977    0.2836    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    0.3937    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.4139    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    1.5587    0.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    1.5402    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2128    2.6039    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.7664    2.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    0.5812    3.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819    1.8976    1.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241   -1.6369    0.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3896   -0.8777   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8878   -1.4465   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.2893   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3750    2.3730   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    0.9846   -1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0578   -1.7251   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -2.8829   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.8651   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3267    1.1864    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3335    0.5207   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5504   -0.0437    1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226    1.3256    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17  6  1  0
 15  8  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  4 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  5 27  1  0
  7 28  1  0
  9 29  1  0
 10 30  1  0
 13 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1,1-Dimethyl allyl) herniarin	HMDB
3-(1,1-Dimethyl-2-propenyl)-7-methoxy-2H-1-benzopyran-2-one	HMDB
3-(1,1-Dimethylallyl)-7-methoxycoumarin	HMDB

Chemical Formula

C₁₅H₁₆O₃

Average Molecular Weight

244.2857

Monoisotopic Molecular Weight

244.109944378

IUPAC Name

7-methoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

Traditional Name

7-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

CAS Registry Number

20958-63-8

SMILES

COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C

InChI Identifier

InChI=1S/C15H16O3/c1-5-15(2,3)12-8-10-6-7-11(17-4)9-13(10)18-14(12)16/h5-9H,1H2,2-4H3

InChI Key

BTXKAWICQLJRID-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030731)

Cellular substructure

Membrane (HMDB: HMDB0030731)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030731)

Source

Endogenous

Endogenous (HMDB: HMDB0030731)

Plant

Plant (HMDB: HMDB0030731)

Exogenous

Food

Food (HMDB: HMDB0030731)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	126 - 128 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.028 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.19	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	70.64 m³·mol⁻¹	ChemAxon
Polarizability	26.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	157.687	31661259
DarkChem	[M-H]-	158.278	31661259
DeepCCS	[M+H]+	161.491	30932474
DeepCCS	[M-H]-	159.133	30932474
DeepCCS	[M-2H]-	192.018	30932474
DeepCCS	[M+Na]+	167.584	30932474
AllCCS	[M+H]+	154.1	32859911
AllCCS	[M+H-H2O]+	150.2	32859911
AllCCS	[M+NH4]+	157.8	32859911
AllCCS	[M+Na]+	158.8	32859911
AllCCS	[M-H]-	159.9	32859911
AllCCS	[M+Na-2H]-	159.7	32859911
AllCCS	[M+HCOO]-	159.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(1,1-Dimethylallyl)herniarin	COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C	2794.8	Standard polar	33892256
3-(1,1-Dimethylallyl)herniarin	COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C	2083.4	Standard non polar	33892256
3-(1,1-Dimethylallyl)herniarin	COC1=CC2=C(C=C1)C=C(C(=O)O2)C(C)(C)C=C	2072.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)herniarin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0g29-2690000000-1d7d5f85ee4a9e256a3a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)herniarin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 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 - 3-(1,1-Dimethylallyl)herniarin 10V, Positive-QTOF	splash10-0002-1090000000-a7d116757b388dccc3da	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Positive-QTOF	splash10-014j-7190000000-49f33c021ddbe365e435	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Positive-QTOF	splash10-014i-9520000000-61610a4aa87f7790cdcc	2016-06-20	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 10V, Negative-QTOF	splash10-0006-0290000000-9a87f2b2d06f1332ee26	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Negative-QTOF	splash10-0006-0690000000-151a5f5813cef50ee74b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Negative-QTOF	splash10-00o0-2930000000-7ea87f8b40bc24904eba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 10V, Positive-QTOF	splash10-0002-0190000000-60e377c8ff94ddcf1307	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Positive-QTOF	splash10-00or-0980000000-7716fc3f816c31e52467	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Positive-QTOF	splash10-0kbs-3910000000-ab79a7dc2c26804c8124	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 10V, Negative-QTOF	splash10-0006-0090000000-4b85afe277a655a2c2c2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 20V, Negative-QTOF	splash10-0006-0390000000-77135ff0717794e2cd63	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(1,1-Dimethylallyl)herniarin 40V, Negative-QTOF	splash10-03di-0940000000-d0eb5090c09cdeaf33cc	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

FDB002657

KNApSAcK ID

Not Available

Chemspider ID

158828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182622

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 3-(1,1-Dimethylallyl)herniarin (HMDB0030731)

MOL for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

3D MOL for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

3D SDF for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

3D-SDF for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

PDB for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

3D PDB for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

SMILES for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

INCHI for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

Structure for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

3D Structure for HMDB0030731 (3-(1,1-Dimethylallyl)herniarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra