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Showing metabocard for 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran (HMDB0302232)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:10:38 UTC
Update Date2021-09-23 16:10:38 UTC
HMDB IDHMDB0302232
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran
Description3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran, also known as anethofuran, is a member of the class of compounds known as benzofurans. Benzofurans 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. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran can be found in dill, which makes 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran a potential biomarker for the consumption of this food product. 3,6-dimethyl-2,3,4,5,8,9-hexahydrobenzofuran may be a unique S.cerevisiae (yeast) metabolite.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)


  Mrv1533004161506002D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)

HMDB0302232
     RDKit          3D
3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.4452   -0.3791    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.1885   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -1.1924   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0202   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0128   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -1.4700    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.0154    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.7230    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.2974   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.3921   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.1730   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.3247    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.4428    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.4426    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.1953   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.2269   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -1.8124    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.8635    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3943    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.6348    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.8030    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.3875   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    0.6061   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.6112    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    2.3365   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.8884    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.4233   -1.5179 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  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
Download

3D SDF for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)


  Mrv1533004161506002D          

 11 12  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302232

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC2C=C(C)CCC12

> <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

> <INCHI_KEY>
KBPPPUZMFQKLNP-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.049937002510752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)

HMDB0302232
     RDKit          3D
3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.4452   -0.3791    0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.1885   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401   -1.1924   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0202   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -2.0128   -0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470   -1.4700    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.0154    0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312    0.7230    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.2974   -0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615    1.3921   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.1730   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -1.3247    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.4428    1.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    0.4426    0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -2.1953   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0395   -1.2269   -1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -1.8124    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.8635    1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712    0.3943    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6786    0.6348    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    1.8030    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.3875   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    0.6061   -1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    1.6112    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    2.3365   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811    1.8884    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.4233   -1.5179 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  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
 11 27  1  0
M  END
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PDB for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    2    5                                                  
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)

COMPND    HMDB0302232
HETATM    1  C1  UNL     1       3.445  -0.379   0.418  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.077  -0.188  -0.136  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.240  -1.192  -0.340  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.121  -1.020  -0.889  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.929  -2.013  -0.380  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.847  -1.470   0.463  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.731   0.015   0.466  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.031   0.723   0.168  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.726   0.297  -0.651  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.162   1.392  -0.204  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.625   1.173  -0.474  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.904  -1.325   0.066  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.421  -0.443   1.543  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.101   0.443   0.073  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.618  -2.195  -0.074  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.039  -1.227  -1.998  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.904  -1.812   0.270  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.627  -1.863   1.499  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.371   0.394   1.440  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.679   0.635   1.043  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.777   1.803   0.015  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.498   0.387  -0.781  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.292   0.606  -1.579  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.033   1.611   0.868  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.119   2.336  -0.739  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.181   1.888   0.167  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.885   1.423  -1.518  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 HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)

CC1COC2C=C(C)CCC12
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INCHI for HMDB0302232 (3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran)

InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuranMeSH
AnethofuranMeSH
Chemical FormulaC10H16O
Average Molecular Weight152.237
Monoisotopic Molecular Weight152.120115135
IUPAC Name3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
Traditional Name3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
CAS Registry NumberNot Available
SMILES
CC1COC2C=C(C)CCC12
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
InChI KeyKBPPPUZMFQKLNP-UHFFFAOYSA-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 effectNot Available
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
PropertyValueSource
logP2.21ALOGPS
logP2.22ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.48 m³·mol⁻¹ChemAxon
Polarizability18.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+132.40332859911
AllCCS[M+H-H2O]+127.77832859911
AllCCS[M+Na]+137.96432859911
AllCCS[M+NH4]+136.71832859911
AllCCS[M-H]-138.45432859911
AllCCS[M+Na-2H]-139.60432859911
AllCCS[M+HCOO]-140.94232859911
DeepCCS[M-2H]-172.33130932474
DeepCCS[M+Na]+147.71330932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9800000000-64759402bfd048e4c8732016-09-22Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 10V, Positive-QTOFsplash10-0udi-0900000000-f5078e03ef1ed661e2e62016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 20V, Positive-QTOFsplash10-0udi-4900000000-1608dc93ed9d542dd4292016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 40V, Positive-QTOFsplash10-0uxr-9100000000-ebdcebf70a5096d914792016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 10V, Negative-QTOFsplash10-0udi-0900000000-0ebc6168c5822135a3e32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 20V, Negative-QTOFsplash10-0udi-1900000000-bb0b2ea30cc835a7ea1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 40V, Negative-QTOFsplash10-0avi-6900000000-e059117877b55de365aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 10V, Positive-QTOFsplash10-0udi-1900000000-6b5cb4f56d515685fe912021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 20V, Positive-QTOFsplash10-0zfv-9500000000-00eb3971593f2f1716ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 40V, Positive-QTOFsplash10-0006-9000000000-d938a8b7afe1aa507d682021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 10V, Negative-QTOFsplash10-0udi-0900000000-c373c9eea3cebf186f532021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 20V, Negative-QTOFsplash10-0udi-0900000000-de716f6f47c92c7e52f62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,6-Dimethyl-2,3,4,5,8,9-hexahydrobenzofuran 40V, Negative-QTOFsplash10-0fdn-1900000000-20a3f00fe5c9224033652021-10-21Wishart LabView Spectrum
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 IDFDB003823
KNApSAcK IDC00055062
Chemspider ID509626
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound586292
PDB IDNot Available
ChEBI IDNot Available
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