MiMeDB: Showing metabocard for Edulan i (MMDBc0047685)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:37:52 UTC

Update Date

2024-04-30 20:28:47 UTC

Metabolite ID

MMDBc0047685

Metabolite Identification

Common Name

Edulan i

Description

Edulan I belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. Edulan I has been detected, but not quantified in, fruits. This could make edulan I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Edulan I.

Structure

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

HMDB0034959
     RDKit          3D
Edulan I
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.3313   -1.2309   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5404    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -1.5799    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.4197    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.2431    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.0769   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.6877   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.7496    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.3817   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.2057   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.9749   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.8962    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    1.5455    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.5274   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.1364   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.5751   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -2.2545   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.2672    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.5806    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.6255    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2925    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -0.3077   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.7933   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.4900   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.2759    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.8328    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.5192    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    1.7868    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.4481   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.9820   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    2.5977   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.8012    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.4161    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    1.9158    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END


  Mrv0541 05061308102D          

 14 15  0  0  0  0            999 V2000
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    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    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    1.4289    0.8250    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
    4.2868    0.0000    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
    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047685

> <DATABASE_NAME>
MIME

> <SMILES>
CC1CC=C2C(C)(C)CC=CC2(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3

> <INCHI_KEY>
HUXGOQHTDHIKSS-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.2973

> <EXACT_MASS>
192.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.095009112341334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
3.0104065363333326

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.243623608495808

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
61.184000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5,5,8a-tetramethyl-3,6-dihydro-2H-1-benzopyran

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034959
     RDKit          3D
Edulan I
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.3313   -1.2309   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5404    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -1.5799    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.4197    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.2431    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.0769   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.6877   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.7496    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.3817   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.2057   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.9749   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.8962    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    1.5455    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.5274   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.1364   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.5751   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -2.2545   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.2672    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.5806    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.6255    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2925    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -0.3077   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.7933   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.4900   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.2759    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.8328    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.5192    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    1.7868    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.4481   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.9820   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    2.5977   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.8012    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.4161    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    1.9158    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 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       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5    8    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    5   12                                                       
CONECT    9    5   13                                                       
CONECT   10    1    6   14                                                  
CONECT   11    7   12   13                                                  
CONECT   12    2    3    8   11                                             
CONECT   13    4    9   11   14                                             
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0034959
HETATM    1  C1  UNL     1       3.331  -1.231  -0.904  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.526  -0.540   0.211  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.647  -1.580   0.808  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.199  -1.420   0.476  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.281  -0.243   0.148  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.701  -0.077  -0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.076  -0.688  -1.518  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.606  -0.750   0.858  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.106   1.382  -0.221  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.113   2.206  -0.953  1.00  0.00           C  
HETATM   11  C11 UNL     1       0.163   1.975  -0.786  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.701   0.896   0.129  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.776   1.546   1.497  1.00  0.00           C  
HETATM   14  O1  UNL     1       1.914   0.527  -0.376  1.00  0.00           O  
HETATM   15  H1  UNL     1       2.742  -1.136  -1.846  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.237  -0.575  -1.050  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.595  -2.255  -0.641  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.289  -0.267   0.972  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.716  -1.581   1.913  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.926  -2.625   0.496  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.454  -2.293   0.510  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.063  -0.308  -1.834  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.190  -1.793  -1.333  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.277  -0.490  -2.276  1.00  0.00           H  
HETATM   25  H11 UNL     1      -2.423  -0.276   1.852  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.441  -1.833   0.849  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.649  -0.519   0.547  1.00  0.00           H  
HETATM   28  H14 UNL     1      -2.193   1.787   0.804  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.110   1.448  -0.696  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.478   2.982  -1.612  1.00  0.00           H  
HETATM   31  H17 UNL     1       0.860   2.598  -1.337  1.00  0.00           H  
HETATM   32  H18 UNL     1       0.603   0.801   2.311  1.00  0.00           H  
HETATM   33  H19 UNL     1       0.104   2.416   1.581  1.00  0.00           H  
HETATM   34  H20 UNL     1       1.831   1.916   1.600  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14   18
CONECT    3    4   19   20
CONECT    4    5    5   21
CONECT    5    6   12
CONECT    6    7    8    9
CONECT    7   22   23   24
CONECT    8   25   26   27
CONECT    9   10   28   29
CONECT   10   11   11   30
CONECT   11   12   31
CONECT   12   13   14
CONECT   13   32   33   34
END

HMDB0034959
     RDKit          3D
Edulan I
 34 35  0  0  0  0  0  0  0  0999 V2000
    3.3313   -1.2309   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5404    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470   -1.5799    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -1.4197    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808   -0.2431    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7012   -0.0769   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0762   -0.6877   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.7496    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1056    1.3817   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.2057   -0.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.9749   -0.7856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.8962    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    1.5455    1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    0.5274   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422   -1.1364   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.5751   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -2.2545   -0.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2889   -0.2672    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7157   -1.5806    1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -2.6255    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4543   -2.2925    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0632   -0.3077   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1903   -1.7933   -1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771   -0.4900   -2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4226   -0.2759    1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4409   -1.8328    0.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6492   -0.5192    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    1.7868    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1104    1.4481   -0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.9820   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    2.5977   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.8012    2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1044    2.4161    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    1.9158    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14  2  1  0
 12  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  8 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END

Synonyms

Value	Source
trans-Edulan	HMDB

Molecular Formula

C₁₃H₂₀O

Average Mass

192.2973

Monoisotopic Mass

192.151415262

IUPAC Name

2,5,5,8a-tetramethyl-3,5,6,8a-tetrahydro-2H-1-benzopyran

Traditional Name

2,5,5,8a-tetramethyl-3,6-dihydro-2H-1-benzopyran

CAS Registry Number

Not Available

SMILES

CC1CC=C2C(C)(C)CC=CC2(C)O1

InChI Identifier

InChI=1S/C13H20O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,7,9-10H,6,8H2,1-4H3

InChI Key

HUXGOQHTDHIKSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Pyran
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	4.47	ALOGPS
logP	3.01	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	61.18 m³·mol⁻¹	ChemAxon
Polarizability	23.1 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-02l0-1900000000-30be7be6ff36791ff5ba	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-eaefc3e262efdbf77cd6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-4900000000-d72ef614ebb6e9c052af	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0frx-9300000000-c230697bbc05cb3bdd4f	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-c11c90ebaea589e48847	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1900000000-16642198f8e18f97e8a0	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0570-3900000000-465344f44dedd1d523c8	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-bf658fdf6dfce9f074e1	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-4900000000-6f68b61fd8c22f5e5615	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fu-9700000000-3d686903d169a681ec9d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-14436e4d9ff8d032db54	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-af4f1939137126c6d66d	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-0900000000-6f978c2c05d769de471a	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0034959

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013553

KNApSAcK ID

C00035586

Chemspider ID

454506

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

521066

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for Edulan i (MMDBc0047685)

MOL for #<Metabolite:0x0000559d0525a290>

3D MOL for #<Metabolite:0x0000559d0525a290>

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3D-SDF for #<Metabolite:0x0000559d0525a290>

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Structure for #<Metabolite:0x0000559d0525a290>

3D Structure for #<Metabolite:0x0000559d0525a290>