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Showing metabocard for Anethofuran (HMDB0040766)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:20:55 UTC
Update Date2022-03-07 02:56:43 UTC
HMDB IDHMDB0040766
Secondary Accession Numbers
  • HMDB40766
Metabolite Identification
Common NameAnethofuran
DescriptionAnethofuran belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Anethofuran is a dill tasting compound. Anethofuran has been detected, but not quantified in, dills (Anethum graveolens) and herbs and spices. This could make anethofuran a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Anethofuran.
Structure
Data?1563863586
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040766 (Anethofuran)

  Mrv0541 12031202362D          

 11 12  0  0  0  0            999 V2000
   -3.1232   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040766 (Anethofuran)

HMDB0040766
     RDKit          3D
Anethofuran
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.3909    0.2558    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.1527    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.0311   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -1.0542   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -2.1584   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.6357   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2691   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.5140    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.0943    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.3563   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.4227   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.6933    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.0199    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.6146    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.8998    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.8155   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.4295    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -3.0683   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.1678   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    0.9397   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.0582    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    1.4163    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.0451    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.4576   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    2.2031    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    1.6590   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    2.2202    0.3394 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
  5 17  1  0
  5 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 HMDB0040766 (Anethofuran)

  Mrv0541 12031202362D          

 11 12  0  0  0  0            999 V2000
   -3.1232   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -4.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -3.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6241   -4.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -3.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3692   -5.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040766

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OCC2C=C(C)CCC12

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

> <INCHI_KEY>
DBDSRLQPJKTGQF-UHFFFAOYSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.39379793854114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.9837186213333329

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.148821071933988

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.7139

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-01 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040766 (Anethofuran)

HMDB0040766
     RDKit          3D
Anethofuran
 27 28  0  0  0  0  0  0  0  0999 V2000
    3.3909    0.2558    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861    0.1527    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841   -1.0311   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -1.0542   -0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8590   -2.1584   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1549   -1.6357   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796   -0.2691   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835    0.5140    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.0943    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.3563   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    1.4227   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409   -0.6933    0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    1.0199    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    0.6146    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356   -1.8998    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486   -0.8155   -1.6608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.4295    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -3.0683   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.1678   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    0.9397   -0.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -0.0582    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    1.4163    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578   -0.0451    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5392    1.4576   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    2.2031    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    1.6590   -1.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    2.2202    0.3394 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
  5 17  1  0
  5 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

PDB for HMDB0040766 (Anethofuran)

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      -5.830  -6.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.164  -6.985   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.164  -8.525   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.830  -9.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.032  -6.509   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.496  -6.985   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.496  -8.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.032  -9.001   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.127  -7.755   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.497  -6.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.556 -10.465   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                                                  
CONECT    7    4    8    6                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8    5                                                       
CONECT   10    2                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END
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3D PDB for HMDB0040766 (Anethofuran)

COMPND    HMDB0040766
HETATM    1  C1  UNL     1       3.391   0.256   0.578  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.986   0.153   0.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.384  -1.031  -0.054  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.029  -1.054  -0.583  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.859  -2.158  -0.160  1.00  0.00           C  
HETATM    6  O1  UNL     1      -2.155  -1.636  -0.091  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.080  -0.269  -0.343  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.184   0.514   0.272  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.714   0.094   0.133  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.152   1.356  -0.438  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.349   1.423  -0.365  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.941  -0.693   0.466  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.956   1.020   0.005  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.309   0.615   1.608  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.936  -1.900   0.268  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.049  -0.815  -1.661  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.587  -2.430   0.901  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.817  -3.068  -0.792  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.072  -0.168  -1.468  1.00  0.00           H  
HETATM   20  H9  UNL     1      -3.815   0.940  -0.561  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.835  -0.058   0.938  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.729   1.416   0.767  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.558  -0.045   1.201  1.00  0.00           H  
HETATM   24  H13 UNL     1      -0.539   1.458  -1.476  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.549   2.203   0.162  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.711   1.659  -1.394  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.700   2.220   0.339  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   17   18
CONECT    6    7
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 HMDB0040766 (Anethofuran)

CC1OCC2C=C(C)CCC12
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INCHI for HMDB0040766 (Anethofuran)

InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,3a,4,5,7a-hexahydro-3,6-Dimethylbenzofuran, 9ciHMDB
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuranHMDB
3,6-Dimethyl-2,3,3a,4,5,7a-hexahydrobenzofuranHMDB
3,7-Dimethyl-4,5,6,9-tetrahydrocoumaranHMDB
3,9-Epoxy-1-P-mentheneHMDB
Dill etherHMDB
Chemical FormulaC10H16O
Average Molecular Weight152.2334
Monoisotopic Molecular Weight152.120115134
IUPAC Name3,6-dimethyl-1,3,3a,4,5,7a-hexahydro-2-benzofuran
Traditional Name1,5-dimethyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran
CAS Registry Number70786-44-6
SMILES
CC1OCC2C=C(C)CCC12
InChI Identifier
InChI=1S/C10H16O/c1-7-3-4-10-8(2)11-6-9(10)5-7/h5,8-10H,3-4,6H2,1-2H3
InChI KeyDBDSRLQPJKTGQF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • 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
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point207.00 to 208.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP2.576 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB020582
KNApSAcK IDC00055062
Chemspider ID35015019
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 IDrw1593891
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .