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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

HMDB0030927

Secondary Accession Numbers

HMDB30927

Metabolite Identification

Common Name

Isoavocadienofuran

Description

Isoavocadienofuran 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. Isoavocadienofuran has been detected, but not quantified in, avocados (Persea americana) and fruits. This could make isoavocadienofuran a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Isoavocadienofuran.

Structure

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

HMDB0030927
     RDKit          3D
Isoavocadienofuran
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.4177    1.2735    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848    0.2385    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.0834    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -1.6081   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.7112   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.5558   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    0.3601   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.5989    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -0.6411    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.4580   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -0.9094   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.2596   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.6863   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    0.9077   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    2.0804   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    1.8415    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.5098    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.0015   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    2.2660    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    1.2170    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    0.3701   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.7758    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.1012    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -2.6079   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -1.7634   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -1.1436   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    0.2618   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.1292    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.5442    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.1062   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.3109   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.9601    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.4363    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.3540    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.3042    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -2.4380    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.8539   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.5093   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.9100   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    1.6220   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.1070   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    3.0301   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    2.5425    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    0.0232    1.0583 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  2  0
 12 13  1  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
 12 39  1  0
 13 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
    7.9801    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6945    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4090    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8380    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5524    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2669    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9814    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6958    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8393    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5739    4.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5537    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0219    5.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1614    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2682    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3544    3.8788    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  2  0  0  0  0
 14 12  1  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>
HMDB0030927

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCCCCCCC\C=C\CC1=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/h2,11-13,15-16H,1,3-10,14H2/b12-11+

> <INCHI_KEY>
MSYUAPLTGWCVMJ-VAWYXSNFSA-N

> <FORMULA>
C17H26O

> <MOLECULAR_WEIGHT>
246.3877

> <EXACT_MASS>
246.198365454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
31.57208799908306

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
6.059920726333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2317951766734905

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
80.0168

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.87e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030927
     RDKit          3D
Isoavocadienofuran
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.4177    1.2735    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848    0.2385    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.0834    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -1.6081   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.7112   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.5558   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    0.3601   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.5989    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -0.6411    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.4580   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -0.9094   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.2596   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.6863   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    0.9077   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    2.0804   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    1.8415    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.5098    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.0015   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    2.2660    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    1.2170    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    0.3701   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.7758    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.1012    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -2.6079   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -1.7634   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -1.1436   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    0.2618   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.1292    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.5442    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.1062   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.3109   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.9601    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.4363    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.3540    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.3042    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -2.4380    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.8539   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.5093   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.9100   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    1.6220   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.1070   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    3.0301   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    2.5425    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    0.0232    1.0583 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  2  0
 12 13  1  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
 12 39  1  0
 13 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      14.896   9.542   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.230   8.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.563   9.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.897   8.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.231   9.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.564   8.772   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.898   9.542   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.232   8.772   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.565   9.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.899   8.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.233   9.542   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.567   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.671   8.254   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.900   9.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.641   9.398   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.901   6.920   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.234   8.772   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      32.395   7.240   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    HMDB0030927
HETATM    1  C1  UNL     1      -5.418   1.274   1.035  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.785   0.239   0.304  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.182  -1.083   0.522  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.474  -1.608  -0.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.367  -0.711  -1.161  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.318  -0.556  -0.081  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.252   0.360  -0.630  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.131   0.599   0.367  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.563  -0.641   0.769  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.229  -1.458  -0.255  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.373  -0.909  -0.982  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.953   0.260  -0.798  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.140   0.686  -1.647  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.264   0.908  -0.681  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.577   2.080  -0.046  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.690   1.842   0.759  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.991   0.510   0.558  1.00  0.00           C  
HETATM   18  O1  UNL     1       6.141  -0.001  -0.285  1.00  0.00           O  
HETATM   19  H1  UNL     1      -5.858   2.266   0.886  1.00  0.00           H  
HETATM   20  H2  UNL     1      -4.671   1.217   1.819  1.00  0.00           H  
HETATM   21  H3  UNL     1      -6.534   0.370  -0.457  1.00  0.00           H  
HETATM   22  H4  UNL     1      -6.018  -1.776   0.803  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.491  -1.101   1.383  1.00  0.00           H  
HETATM   24  H6  UNL     1      -4.049  -2.608  -0.490  1.00  0.00           H  
HETATM   25  H7  UNL     1      -5.248  -1.763  -1.484  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.937  -1.144  -2.085  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.810   0.262  -1.455  1.00  0.00           H  
HETATM   28  H10 UNL     1      -2.791  -0.129   0.826  1.00  0.00           H  
HETATM   29  H11 UNL     1      -1.940  -1.544   0.181  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.829  -0.106  -1.528  1.00  0.00           H  
HETATM   31  H13 UNL     1      -1.739   1.311  -0.924  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.683   0.960   1.297  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.447   1.436   0.037  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.360  -0.354   1.527  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.113  -1.304   1.361  1.00  0.00           H  
HETATM   36  H18 UNL     1       1.508  -2.438   0.268  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.494  -1.854  -1.037  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.846  -1.509  -1.795  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.609   0.910  -0.037  1.00  0.00           H  
HETATM   40  H22 UNL     1       3.927   1.622  -2.177  1.00  0.00           H  
HETATM   41  H23 UNL     1       4.423  -0.107  -2.338  1.00  0.00           H  
HETATM   42  H24 UNL     1       5.069   3.030  -0.136  1.00  0.00           H  
HETATM   43  H25 UNL     1       7.210   2.543   1.403  1.00  0.00           H  
HETATM   44  H26 UNL     1       7.824   0.023   1.058  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   12   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   15   18
CONECT   15   16   42
CONECT   16   17   17   43
CONECT   17   18   44
END

HMDB0030927
     RDKit          3D
Isoavocadienofuran
 44 44  0  0  0  0  0  0  0  0999 V2000
   -5.4177    1.2735    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7848    0.2385    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817   -1.0834    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737   -1.6081   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673   -0.7112   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   -0.5558   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518    0.3601   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    0.5989    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632   -0.6411    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290   -1.4580   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3732   -0.9094   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526    0.2596   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    0.6863   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2637    0.9077   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766    2.0804   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6901    1.8415    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910    0.5098    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -0.0015   -0.2853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    2.2660    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714    1.2170    1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5336    0.3701   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0175   -1.7758    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -1.1012    1.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -2.6079   -0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2481   -1.7634   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371   -1.1436   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8098    0.2618   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.1292    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.5442    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8286   -0.1062   -1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    1.3109   -0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6831    0.9601    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472    1.4363    0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.3540    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126   -1.3042    1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5076   -2.4380    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -1.8539   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465   -1.5093   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.9100   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9268    1.6220   -2.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -0.1070   -2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    3.0301   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2105    2.5425    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8238    0.0232    1.0583 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  2  0
 12 13  1  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
 12 39  1  0
 13 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

Value	Source
((2-Methoxyphenyl)amino)-acetonitrile	HMDB
O-anisidino-Acetonitrile	HMDB
O-Anisidinoacetonitrile	HMDB

Chemical Formula

C₁₇H₂₆O

Average Molecular Weight

246.3877

Monoisotopic Molecular Weight

246.198365454

IUPAC Name

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

Traditional Name

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

CAS Registry Number

34227-09-3

SMILES

C=CCCCCCCCC\C=C\CC1=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/h2,11-13,15-16H,1,3-10,14H2/b12-11+

InChI Key

MSYUAPLTGWCVMJ-VAWYXSNFSA-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: HMDB0030927)

Cellular substructure

Membrane (HMDB: HMDB0030927)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030927)

Source

Endogenous

Endogenous (HMDB: HMDB0030927)

Plant

Plant (HMDB: HMDB0030927)

Exogenous

Food

Food (HMDB: HMDB0030927)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

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	0.0039 g/L	ALOGPS
logP	6.89	ALOGPS
logP	6.06	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-3.2	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	80.02 m³·mol⁻¹	ChemAxon
Polarizability	31.57 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]+	165.44	31661259
DarkChem	[M-H]-	166.191	31661259
DeepCCS	[M+H]+	165.781	30932474
DeepCCS	[M-H]-	162.853	30932474
DeepCCS	[M-2H]-	199.037	30932474
DeepCCS	[M+Na]+	174.69	30932474
AllCCS	[M+H]+	166.1	32859911
AllCCS	[M+H-H2O]+	162.5	32859911
AllCCS	[M+NH4]+	169.4	32859911
AllCCS	[M+Na]+	170.4	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	171.3	32859911
AllCCS	[M+HCOO]-	172.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isoavocadienofuran	C=CCCCCCCCC\C=C\CC1=CC=CO1	2182.5	Standard polar	33892256
Isoavocadienofuran	C=CCCCCCCCC\C=C\CC1=CC=CO1	1771.9	Standard non polar	33892256
Isoavocadienofuran	C=CCCCCCCCC\C=C\CC1=CC=CO1	1795.6	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 - Isoavocadienofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-05mo-8910000000-513d88a990343fb37d94	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isoavocadienofuran 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 - Isoavocadienofuran 10V, Positive-QTOF	splash10-0002-0190000000-2f85db0ca85183862ecb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 20V, Positive-QTOF	splash10-00kb-7960000000-8f959c543c1e129ff289	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 40V, Positive-QTOF	splash10-0ktf-9400000000-241318d2e4bdd6d61847	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 10V, Negative-QTOF	splash10-0002-0090000000-047d2140da2632875a59	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 20V, Negative-QTOF	splash10-0002-2090000000-3a516661f18d655a984d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 40V, Negative-QTOF	splash10-0i01-9250000000-e9b61a2daf05b0805ac5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 10V, Positive-QTOF	splash10-0002-9570000000-bacc9bcebed4265d41b3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 20V, Positive-QTOF	splash10-05ox-9100000000-82cbf6e3e6604478273f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 40V, Positive-QTOF	splash10-054o-9000000000-fb9ed15f9605242b35bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 10V, Negative-QTOF	splash10-0002-0090000000-f57d5a2d63c28c67c24d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 20V, Negative-QTOF	splash10-0002-2090000000-4ad35e99617bcdae19f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isoavocadienofuran 40V, Negative-QTOF	splash10-00lr-9210000000-74e2f36d4cb0fa0d49ce	2021-09-25	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

FDB002896

KNApSAcK ID

C00053347

Chemspider ID

30776862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90471631

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823751

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 Isoavocadienofuran (HMDB0030927)

MOL for HMDB0030927 (Isoavocadienofuran)

3D MOL for HMDB0030927 (Isoavocadienofuran)

3D SDF for HMDB0030927 (Isoavocadienofuran)

3D-SDF for HMDB0030927 (Isoavocadienofuran)

PDB for HMDB0030927 (Isoavocadienofuran)

3D PDB for HMDB0030927 (Isoavocadienofuran)

SMILES for HMDB0030927 (Isoavocadienofuran)

INCHI for HMDB0030927 (Isoavocadienofuran)

Structure for HMDB0030927 (Isoavocadienofuran)

3D Structure for HMDB0030927 (Isoavocadienofuran)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra