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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:53 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030926

Secondary Accession Numbers

HMDB30926

Metabolite Identification

Common Name

Avocadienofuran

Description

Avocadienofuran belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on Avocadienofuran.

Structure

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

HMDB0030926
     RDKit          3D
Avocadienofuran
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.8558    2.3403   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.2800    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    0.1321    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.3522    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8392    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.7289    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.5829   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.4615   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.6619   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.4939   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2468   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.3714    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.0285    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.5171    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    1.0836    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.4220    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110    1.0269    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    0.5216    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    3.1878   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    2.3505   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    1.2712    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.0300    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -0.7819    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    0.4637   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.2653    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7306    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.0386    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -1.6968    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0921    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.5086   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.3047   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -0.3115   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    0.4601   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.9565    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.5691   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -2.3958   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.3036   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.3763   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    0.6509   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.7692    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.1866    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    1.3021   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    1.8852   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9924    1.1609    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
M  END


  Mrv0541 05061305362D          

 18 18  0  0  0  0            999 V2000
    0.6656    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3814    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8103    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5248    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9067    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    5.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2393    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5718    6.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  2  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030926

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCCCCCCCC\C=C/C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,12-16H,1,3-11H2/b14-12-

> <INCHI_KEY>
MGNABOKOTWYILU-OWBHPGMISA-N

> <FORMULA>
C17H26O

> <MOLECULAR_WEIGHT>
246.3877

> <EXACT_MASS>
246.198365454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.397149454228668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z)-trideca-1,12-dien-1-yl]furan

> <ALOGPS_LOGP>
6.87

> <JCHEM_LOGP>
6.298528186333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.964156330843185

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
79.86280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1Z)-trideca-1,12-dien-1-yl]furan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030926
     RDKit          3D
Avocadienofuran
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.8558    2.3403   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.2800    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    0.1321    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.3522    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8392    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.7289    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.5829   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.4615   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.6619   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.4939   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2468   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.3714    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.0285    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.5171    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    1.0836    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.4220    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110    1.0269    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    0.5216    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    3.1878   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    2.3505   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    1.2712    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.0300    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -0.7819    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    0.4637   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.2653    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7306    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.0386    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -1.6968    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0921    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.5086   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.3047   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -0.3115   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    0.4601   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.9565    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.5691   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -2.3958   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.3036   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.3763   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    0.6509   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.7692    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.1866    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    1.3021   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    1.8852   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9924    1.1609    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  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       1.242  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.576  14.877   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.910  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.243  14.877   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.577  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.911  14.877   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.244  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.578  14.877   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.912  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.245  14.877   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.579  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.913  14.877   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.017  10.197   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.247  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.493  11.662   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.477  10.197   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.247  12.567   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.001  11.662   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   14                                                       
CONECT   13   15   16                                                       
CONECT   14   12   17                                                       
CONECT   15   13   17                                                       
CONECT   16   13   18                                                       
CONECT   17   14   15   18                                                  
CONECT   18   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0030926
HETATM    1  C1  UNL     1       5.856   2.340  -0.133  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.326   1.280   0.505  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.466   0.132   0.858  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.041   0.352   0.398  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.224  -0.839   0.783  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.766  -0.729   0.377  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.590  -0.583  -1.097  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.133  -0.461  -1.443  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.645  -1.662  -1.026  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.113  -1.494  -1.422  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.714  -0.247  -0.743  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.638  -0.371   0.720  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.636  -0.029   1.477  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.926   0.517   1.117  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.458   1.084   0.002  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.800   1.422   0.237  1.00  0.00           C  
HETATM   17  C17 UNL     1      -7.011   1.027   1.533  1.00  0.00           C  
HETATM   18  O1  UNL     1      -5.936   0.522   2.000  1.00  0.00           O  
HETATM   19  H1  UNL     1       6.445   3.188  -0.405  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.804   2.351  -0.397  1.00  0.00           H  
HETATM   21  H3  UNL     1       7.375   1.271   0.768  1.00  0.00           H  
HETATM   22  H4  UNL     1       5.460  -0.030   1.950  1.00  0.00           H  
HETATM   23  H5  UNL     1       5.844  -0.782   0.371  1.00  0.00           H  
HETATM   24  H6  UNL     1       3.990   0.464  -0.710  1.00  0.00           H  
HETATM   25  H7  UNL     1       3.648   1.265   0.889  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.643  -1.731   0.265  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.256  -1.039   1.866  1.00  0.00           H  
HETATM   28  H10 UNL     1       1.279  -1.697   0.694  1.00  0.00           H  
HETATM   29  H11 UNL     1       1.248   0.092   0.897  1.00  0.00           H  
HETATM   30  H12 UNL     1       1.965  -1.509  -1.626  1.00  0.00           H  
HETATM   31  H13 UNL     1       2.140   0.305  -1.501  1.00  0.00           H  
HETATM   32  H14 UNL     1       0.063  -0.312  -2.557  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.317   0.460  -0.969  1.00  0.00           H  
HETATM   34  H16 UNL     1      -0.545  -1.957   0.017  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.314  -2.569  -1.620  1.00  0.00           H  
HETATM   36  H18 UNL     1      -2.688  -2.396  -1.190  1.00  0.00           H  
HETATM   37  H19 UNL     1      -2.150  -1.304  -2.515  1.00  0.00           H  
HETATM   38  H20 UNL     1      -3.805  -0.376  -1.033  1.00  0.00           H  
HETATM   39  H21 UNL     1      -2.314   0.651  -1.160  1.00  0.00           H  
HETATM   40  H22 UNL     1      -1.691  -0.769   1.165  1.00  0.00           H  
HETATM   41  H23 UNL     1      -3.431  -0.187   2.570  1.00  0.00           H  
HETATM   42  H24 UNL     1      -4.973   1.302  -0.931  1.00  0.00           H  
HETATM   43  H25 UNL     1      -7.466   1.885  -0.476  1.00  0.00           H  
HETATM   44  H26 UNL     1      -7.992   1.161   2.024  1.00  0.00           H  
CONECT    1    2    2   19   20
CONECT    2    3   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   26   27
CONECT    6    7   28   29
CONECT    7    8   30   31
CONECT    8    9   32   33
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   13   40
CONECT   13   14   41
CONECT   14   15   15   18
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   44
END

HMDB0030926
     RDKit          3D
Avocadienofuran
 44 44  0  0  0  0  0  0  0  0999 V2000
    5.8558    2.3403   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260    1.2800    0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    0.1321    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.3522    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8392    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   -0.7289    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.5829   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1331   -0.4615   -1.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448   -1.6619   -1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1127   -1.4939   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -0.2468   -0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375   -0.3714    0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356   -0.0285    1.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9263    0.5171    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4577    1.0836    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7998    1.4220    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0110    1.0269    1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9356    0.5216    2.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    3.1878   -0.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035    2.3505   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3750    1.2712    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4601   -0.0300    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8445   -0.7819    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    0.4637   -0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.2653    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434   -1.7306    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -1.0386    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -1.6968    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.0921    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.5086   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.3047   -1.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627   -0.3115   -2.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3173    0.4601   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -1.9565    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3142   -2.5691   -1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6880   -2.3958   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.3036   -2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.3763   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    0.6509   -1.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -0.7692    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314   -0.1866    2.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9730    1.3021   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    1.8852   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9924    1.1609    2.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
  5 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O

Average Molecular Weight

246.3877

Monoisotopic Molecular Weight

246.198365454

IUPAC Name

2-[(1Z)-trideca-1,12-dien-1-yl]furan

Traditional Name

2-[(1Z)-trideca-1,12-dien-1-yl]furan

CAS Registry Number

34227-08-2

SMILES

C=CCCCCCCCCC\C=C/C1=CC=CO1

InChI Identifier

InChI=1S/C17H26O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,12-16H,1,3-11H2/b14-12-

InChI Key

MGNABOKOTWYILU-OWBHPGMISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030926)

Cellular substructure

Membrane (HMDB: HMDB0030926)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030926)

Source

Endogenous

Endogenous (HMDB: HMDB0030926)

Plant

Plant (HMDB: HMDB0030926)

Exogenous

Food

Food (HMDB: HMDB0030926)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.011 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0037 g/L	ALOGPS
logP	6.87	ALOGPS
logP	6.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	13.14 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	79.86 m³·mol⁻¹	ChemAxon
Polarizability	31.4 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	164.603	31661259
DarkChem	[M-H]-	166.719	31661259
DeepCCS	[M+H]+	166.597	30932474
DeepCCS	[M-H]-	163.683	30932474
DeepCCS	[M-2H]-	199.837	30932474
DeepCCS	[M+Na]+	175.508	30932474
AllCCS	[M+H]+	166.0	32859911
AllCCS	[M+H-H2O]+	162.4	32859911
AllCCS	[M+NH4]+	169.4	32859911
AllCCS	[M+Na]+	170.3	32859911
AllCCS	[M-H]-	170.6	32859911
AllCCS	[M+Na-2H]-	171.6	32859911
AllCCS	[M+HCOO]-	172.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadienofuran	C=CCCCCCCCCC\C=C/C1=CC=CO1	2264.7	Standard polar	33892256
Avocadienofuran	C=CCCCCCCCCC\C=C/C1=CC=CO1	1866.7	Standard non polar	33892256
Avocadienofuran	C=CCCCCCCCCC\C=C/C1=CC=CO1	1864.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadienofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a5i-6910000000-7dee678ed81659f6411d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadienofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadienofuran GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 10V, Positive-QTOF	splash10-0002-0190000000-a3a73e50fc03de83b559	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 20V, Positive-QTOF	splash10-015a-5960000000-58157a13d94f8f51b5f9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 40V, Positive-QTOF	splash10-0k96-9600000000-dd502c010e62f41cc91c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 10V, Negative-QTOF	splash10-0002-0090000000-ff41dfddb59013a8ba04	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 20V, Negative-QTOF	splash10-0002-1090000000-02d7d435bc5e302b1489	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 40V, Negative-QTOF	splash10-016r-6490000000-395e23cd5af6a2aec76b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 10V, Negative-QTOF	splash10-0002-0090000000-f57d5a2d63c28c67c24d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 20V, Negative-QTOF	splash10-0002-1090000000-604ccd8af6c57a138985	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 40V, Negative-QTOF	splash10-014i-9310000000-edc0dfa9fc77e06a81f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 10V, Positive-QTOF	splash10-0002-6590000000-70a2487327bef80005f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 20V, Positive-QTOF	splash10-05mp-9210000000-26f402f684444fe467de	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadienofuran 40V, Positive-QTOF	splash10-054o-9100000000-408ee830ce2010e63fe1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002895

KNApSAcK ID

C00054124

Chemspider ID

30776863

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751100

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823741

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Avocadienofuran (HMDB0030926)

MOL for HMDB0030926 (Avocadienofuran)

3D MOL for HMDB0030926 (Avocadienofuran)

3D SDF for HMDB0030926 (Avocadienofuran)

3D-SDF for HMDB0030926 (Avocadienofuran)

PDB for HMDB0030926 (Avocadienofuran)

3D PDB for HMDB0030926 (Avocadienofuran)

SMILES for HMDB0030926 (Avocadienofuran)

INCHI for HMDB0030926 (Avocadienofuran)

Structure for HMDB0030926 (Avocadienofuran)

3D Structure for HMDB0030926 (Avocadienofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra