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Showing metabocard for Dill ether (HMDB0303930)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:45:02 UTC
Update Date2021-09-24 05:45:02 UTC
HMDB IDHMDB0303930
Secondary Accession NumbersNone
Metabolite Identification
Common NameDill ether
DescriptionAnethofuran belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Based on a literature review very few articles have been published on Anethofuran.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303930 (Dill ether)

  Mrv0541 12031202332D          

 13 14  0  0  0  0            999 V2000
   -2.7696   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2706   -1.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7857   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
Download

3D MOL for HMDB0303930 (Dill ether)

HMDB0303930
     RDKit          3D
Dill ether
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5576   -0.2775   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.1436   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.2001   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.1897    0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8534   -1.8647   -0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -1.4369   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    0.0633   -0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0177    0.8234    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.1482    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1510    1.3030   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.1900   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.6693   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -1.0294   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.6137   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -2.1654   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -1.8236    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -1.7362    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.7879   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.3760   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    1.5813   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    0.2297    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.4314    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    0.2572    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    1.5622   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.2069    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    1.5313    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    1.8955   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  1
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  1
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0303930 (Dill ether)

  Mrv0541 12031202332D          

 13 14  0  0  0  0            999 V2000
   -2.7696   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2706   -1.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7857   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0303930

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12OC[C@@H](C)[C@]1([H])CCC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1

> <INCHI_KEY>
KBPPPUZMFQKLNP-UTLUCORTSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.267393654134906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2175798113333327

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175936260922022

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.482899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303930 (Dill ether)

HMDB0303930
     RDKit          3D
Dill ether
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.5576   -0.2775   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -0.1436   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -1.2001   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.1897    0.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8534   -1.8647   -0.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -1.4369   -0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9282    0.0633   -0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0177    0.8234    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    0.1482    0.3317 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1510    1.3030   -0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6329    1.1900   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.6693   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054   -1.0294   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -0.6137   -1.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8175   -2.1654   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -1.8236    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360   -1.7362    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278   -1.7879   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.3760   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039    1.5813   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8629    0.2297    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.4314    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    0.2572    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001    1.5622   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312    2.2069    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    1.5313    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428    1.8955   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11  2  1  0
  9  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  1
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  1
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

PDB for HMDB0303930 (Dill ether)

HEADER    PROTEIN                                 03-DEC-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-DEC-12         0                                  
HETATM    1  C   UNK     0      -5.170  -0.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.504  -1.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.504  -2.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.170  -3.520   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.372  -0.734   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.836  -1.210   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.836  -2.750   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.372  -3.226   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.467  -1.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.837  -0.440   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      -3.836   0.330   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0      -3.836  -4.290   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      -1.896  -4.691   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    9                                                       
CONECT    6    1    5    7   11                                             
CONECT    7    4    8    6   12                                             
CONECT    8    7    9   13                                                  
CONECT    9    5    8                                                       
CONECT   10    2                                                            
CONECT   11    6                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0303930 (Dill ether)

COMPND    HMDB0303930
HETATM    1  C1  UNL     1       3.558  -0.278  -0.921  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.153  -0.144  -0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.381  -1.200  -0.339  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.019  -1.190   0.106  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.853  -1.865  -0.808  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.136  -1.437  -0.390  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.928   0.063  -0.422  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.018   0.823   0.249  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.605   0.148   0.332  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.151   1.303  -0.185  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.633   1.190  -0.140  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.110   0.669  -0.809  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.105  -1.029  -0.295  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.585  -0.614  -1.963  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.817  -2.165  -0.590  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.065  -1.824   1.040  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.236  -1.736   0.670  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.928  -1.788  -1.045  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.781   0.376  -1.493  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.404   1.581  -0.489  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.863   0.230   0.599  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.546   1.431   1.075  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.896   0.257   1.414  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.200   1.562  -1.217  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.131   2.207   0.432  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.073   1.531   0.827  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.043   1.896  -0.921  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    9   16
CONECT    5    6
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   23
CONECT   10   11   24   25
CONECT   11   26   27
END
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SMILES for HMDB0303930 (Dill ether)

[H][C@@]12OC[C@@H](C)[C@]1([H])CCC(C)=C2
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INCHI for HMDB0303930 (Dill ether)

InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuranMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
Traditional Name(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
CAS Registry NumberNot Available
SMILES
[H][C@@]12OC[C@@H](C)[C@]1([H])CCC(C)=C2
InChI Identifier
InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1
InChI KeyKBPPPUZMFQKLNP-UTLUCORTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Benzofuran
  • Tetrahydrofuran
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030007
KNApSAcK IDC00055062
Chemspider ID112438
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound126537
PDB IDNot Available
ChEBI ID171949
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available