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Showing metabocard for Dihydrobenzofuran (HMDB0303028)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:43:58 UTC
Update Date2021-09-23 22:43:59 UTC
HMDB IDHMDB0303028
Secondary Accession NumbersNone
Metabolite Identification
Common NameDihydrobenzofuran
DescriptionDihydrobenzofuran, also known as ethyl 2,3-dihydrobenzofuran-2-carboxylate, is a member of the class of compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring. Dihydrobenzofuran is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Dihydrobenzofuran can be found in fenugreek, which makes dihydrobenzofuran a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303028 (Dihydrobenzofuran)


  Mrv0541 02241221002D          

 14 15  0  0  0  0            999 V2000
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   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 C   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
    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
    1.1387   -1.3654    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0303028 (Dihydrobenzofuran)

HMDB0303028
     RDKit          3D
Dihydrobenzofuran
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1507    0.4475   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.0245   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -1.0878   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.4226    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    0.2290    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -0.4241    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.9666    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.6273    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    1.3596    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    0.7691   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -0.5334   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -1.2338   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.6755   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -1.1674   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    0.9370    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.9559   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.5934   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.5362   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4212    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.8184    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.3750   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.5823    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    2.3779    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.3571   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.9951   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -2.2379   -1.1426 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for HMDB0303028 (Dihydrobenzofuran)


  Mrv0541 02241221002D          

 14 15  0  0  0  0            999 V2000
   -1.8212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   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 C   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
    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
    1.1387   -1.3654    0.0000 O   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303028

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1CC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-6,10H,2,7H2,1H3

> <INCHI_KEY>
UXWAUYCFFCPXGC-UHFFFAOYSA-N

> <FORMULA>
C11H12O3

> <MOLECULAR_WEIGHT>
192.2112

> <EXACT_MASS>
192.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.952268713116936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,3-dihydro-1-benzofuran-2-carboxylate

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.048104663333333

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.915156100469183

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
51.17840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2,3-dihydro-1-benzofuran-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0303028 (Dihydrobenzofuran)

HMDB0303028
     RDKit          3D
Dihydrobenzofuran
 26 27  0  0  0  0  0  0  0  0999 V2000
   -4.1507    0.4475   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -1.0245   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -1.0878   -0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5999   -0.4226    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    0.2290    1.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1376   -0.4241    0.7662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565    0.9666    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.6273    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    1.3596    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    0.7691   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717   -0.5334   -0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9763   -1.2338   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -0.6755   -0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -1.1674   -0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    0.9370    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    0.9559   -0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369    0.5934   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185   -1.5362   -1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -1.4212    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.8184    1.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.3750   -0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    1.5823    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    2.3779    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0720    1.3571   -0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862   -0.9951   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -2.2379   -1.1426 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  6  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
M  END
Download

PDB for HMDB0303028 (Dihydrobenzofuran)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.400  -3.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.630  -2.636   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.090  -2.636   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0303028 (Dihydrobenzofuran)

COMPND    HMDB0303028
HETATM    1  C1  UNL     1      -4.151   0.448  -0.330  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.804  -1.024  -0.190  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.368  -1.088  -0.228  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.600  -0.423   0.718  1.00  0.00           C  
HETATM    5  O2  UNL     1      -2.223   0.229   1.596  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.138  -0.424   0.766  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.456   0.967   0.521  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.829   0.627   0.115  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.999   1.360   0.131  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.153   0.769  -0.318  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.172  -0.533  -0.783  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.976  -1.234  -0.783  1.00  0.00           C  
HETATM   13  C11 UNL     1       1.792  -0.676  -0.339  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.476  -1.167  -0.239  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.259   0.937   0.674  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.371   0.956  -0.942  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.137   0.593  -0.828  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.219  -1.536  -1.058  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.180  -1.421   0.775  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.246  -0.818   1.748  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.135   1.375  -0.347  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.381   1.582   1.417  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.949   2.378   0.503  1.00  0.00           H  
HETATM   24  H10 UNL     1       5.072   1.357  -0.301  1.00  0.00           H  
HETATM   25  H11 UNL     1       5.086  -0.995  -1.137  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.996  -2.238  -1.143  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   14   20
CONECT    7    8   21   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   14
END
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SMILES for HMDB0303028 (Dihydrobenzofuran)

CCOC(=O)C1CC2=CC=CC=C2O1
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INCHI for HMDB0303028 (Dihydrobenzofuran)

InChI=1S/C11H12O3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-6,10H,2,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl 2,3-dihydro-1-benzofuran-2-carboxylic acidGenerator
Chemical FormulaC11H12O3
Average Molecular Weight192.2112
Monoisotopic Molecular Weight192.07864425
IUPAC Nameethyl 2,3-dihydro-1-benzofuran-2-carboxylate
Traditional Nameethyl 2,3-dihydro-1-benzofuran-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1CC2=CC=CC=C2O1
InChI Identifier
InChI=1S/C11H12O3/c1-2-13-11(12)10-7-8-5-3-4-6-9(8)14-10/h3-6,10H,2,7H2,1H3
InChI KeyUXWAUYCFFCPXGC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as coumarans. Coumarans are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassCoumarans
Sub ClassNot Available
Direct ParentCoumarans
Alternative Parents
Substituents
  • Coumaran
  • Alkyl aryl ether
  • Benzenoid
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP2.14ALOGPS
logP2.05ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity51.18 m³·mol⁻¹ChemAxon
Polarizability19.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+142.22732859911
AllCCS[M+H-H2O]+137.95732859911
AllCCS[M+Na]+147.3532859911
AllCCS[M+NH4]+146.20432859911
AllCCS[M-H]-144.53932859911
AllCCS[M+Na-2H]-144.83632859911
AllCCS[M+HCOO]-145.25332859911
DeepCCS[M+H]+139.44330932474
DeepCCS[M-H]-135.73630932474
DeepCCS[M-2H]-172.77430932474
DeepCCS[M+Na]+148.31230932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202215.1533 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2091.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid517.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid193.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid312.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid612.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid659.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)139.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1280.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid475.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1418.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid402.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid427.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate465.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA451.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water47.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 10V, Positive-QTOFsplash10-0006-3900000000-66cf74ecdfad537c31552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 20V, Positive-QTOFsplash10-0002-2900000000-5237a58d7edaebb6b5982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 40V, Positive-QTOFsplash10-0ar0-9300000000-6d7d65ec629deacf73fa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 10V, Negative-QTOFsplash10-0007-2900000000-fd765fb3d86c0abfe4002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 20V, Negative-QTOFsplash10-0002-4900000000-abbd68ac4b05c5cdd2202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 40V, Negative-QTOFsplash10-05mn-9500000000-9f3dc0da104aaa33f3a72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 10V, Positive-QTOFsplash10-00kf-0900000000-ecc4fb1dd464b5f45a082021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 20V, Positive-QTOFsplash10-014i-0900000000-5c8531278b5402d1775f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 40V, Positive-QTOFsplash10-0ftf-9400000000-eb16cb691c61a8b0a1622021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 10V, Negative-QTOFsplash10-0006-0900000000-91205aadcad554a6446f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 20V, Negative-QTOFsplash10-014l-2900000000-7b71825cde48729a08bc2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrobenzofuran 40V, Negative-QTOFsplash10-014i-5900000000-222200c865225e5ff2152021-10-21Wishart 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 IDFDB007352
KNApSAcK IDNot Available
Chemspider ID2284361
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3016413
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