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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:54 UTC

Update Date

2022-03-07 02:52:45 UTC

HMDB ID

HMDB0030932

Secondary Accession Numbers

HMDB30932

Metabolite Identification

Common Name

Avocadenofuran

Description

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

Structure

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

HMDB0030932
     RDKit          3D
Avocadenofuran
 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.9533    0.8614   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.1590   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.3490   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.5943    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.7356    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.3990    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.6431    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.4919    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.9402    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.8303    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.2897    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.1274    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.8271   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.9553   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.1599   -2.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    0.6095   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    1.6575   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.8066   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.8982   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.7150   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -0.9972   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -0.2555   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -1.4292   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    0.4109    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    1.6207    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    1.2810    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.5355    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.0231    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.6498    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.2556    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.3518    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.8496   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -2.5153    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.6273    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    0.0613    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.1133   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -1.8225    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    0.7102    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.9294    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3675    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.0583   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.8214   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.4103   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.6483   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    0.2610   -4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    2.2572   -2.5987 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  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
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
M  END


  Mrv0541 05061305362D          

 18 18  0  0  0  0            999 V2000
    6.8531    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5676    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2820    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7110    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4255    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1399    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5689    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9978    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4469    3.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4268    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8949    3.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0344    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1412    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275    2.7519    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  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>
HMDB0030932

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCCCCCCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2

> <INCHI_KEY>
KNKVJBRMGKXDGO-UHFFFAOYSA-N

> <FORMULA>
C17H28O

> <MOLECULAR_WEIGHT>
248.4036

> <EXACT_MASS>
248.214015518

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
32.94606060839149

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(tridec-12-en-1-yl)furan

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.421842383

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.63862064474792

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
78.9002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(tridec-12-en-1-yl)furan

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030932
     RDKit          3D
Avocadenofuran
 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.9533    0.8614   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.1590   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.3490   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.5943    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.7356    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.3990    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.6431    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.4919    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.9402    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.8303    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.2897    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.1274    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.8271   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.9553   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.1599   -2.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    0.6095   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    1.6575   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.8066   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.8982   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.7150   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -0.9972   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -0.2555   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -1.4292   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    0.4109    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    1.6207    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    1.2810    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.5355    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.0231    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.6498    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.2556    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.3518    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.8496   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -2.5153    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.6273    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    0.0613    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.1133   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -1.8225    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    0.7102    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.9294    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3675    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.0583   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.8214   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.4103   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.6483   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    0.2610   -4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    2.2572   -2.5987 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  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
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  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      12.792   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.126   6.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.460   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.793   6.668   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.127   7.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.461   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.794   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.128   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.462   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.795   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.129   7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.463   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.568   6.150   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.797   7.438   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.537   7.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.798   4.817   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.130   6.668   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      30.291   5.137   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    HMDB0030932
HETATM    1  C1  UNL     1      -2.953   0.861  -1.770  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.734  -0.159  -1.518  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.618  -0.349  -0.359  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.533   0.594   0.757  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.325   0.736   1.581  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.832  -0.399   2.380  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.382  -1.643   1.738  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.232  -1.492   0.789  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.036  -0.940   1.547  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.081  -0.830   0.507  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.282  -0.290   1.211  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.468  -0.127   0.309  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.182   0.827  -0.840  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.385   0.955  -1.702  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.690   0.160  -2.810  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.887   0.609  -3.322  1.00  0.00           C  
HETATM   17  C17 UNL     1       6.270   1.658  -2.516  1.00  0.00           C  
HETATM   18  O1  UNL     1       5.354   1.807  -1.594  1.00  0.00           O  
HETATM   19  H1  UNL     1      -2.334   0.898  -2.664  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.893   1.715  -1.130  1.00  0.00           H  
HETATM   21  H3  UNL     1      -3.753  -0.997  -2.250  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.677  -0.255  -0.804  1.00  0.00           H  
HETATM   23  H5  UNL     1      -4.599  -1.429  -0.087  1.00  0.00           H  
HETATM   24  H6  UNL     1      -5.423   0.411   1.451  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.822   1.621   0.326  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.478   1.281   1.059  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.607   1.536   2.370  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.989  -0.023   3.018  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.638  -0.650   3.129  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.915  -2.256   2.611  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.170  -2.352   1.403  1.00  0.00           H  
HETATM   32  H14 UNL     1      -1.385  -0.850  -0.066  1.00  0.00           H  
HETATM   33  H15 UNL     1      -0.991  -2.515   0.388  1.00  0.00           H  
HETATM   34  H16 UNL     1       0.222  -1.627   2.366  1.00  0.00           H  
HETATM   35  H17 UNL     1      -0.301   0.061   1.926  1.00  0.00           H  
HETATM   36  H18 UNL     1       0.739  -0.113  -0.249  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.321  -1.823   0.084  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.071   0.710   1.660  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.602  -0.929   2.064  1.00  0.00           H  
HETATM   40  H22 UNL     1       4.276   0.368   0.918  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.894  -1.058  -0.067  1.00  0.00           H  
HETATM   42  H24 UNL     1       2.872   1.821  -0.473  1.00  0.00           H  
HETATM   43  H25 UNL     1       2.321   0.410  -1.418  1.00  0.00           H  
HETATM   44  H26 UNL     1       4.101  -0.648  -3.187  1.00  0.00           H  
HETATM   45  H27 UNL     1       6.456   0.261  -4.169  1.00  0.00           H  
HETATM   46  H28 UNL     1       7.144   2.257  -2.599  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   40   41
CONECT   13   14   42   43
CONECT   14   15   15   18
CONECT   15   16   44
CONECT   16   17   17   45
CONECT   17   18   46
END

HMDB0030932
     RDKit          3D
Avocadenofuran
 46 46  0  0  0  0  0  0  0  0999 V2000
   -2.9533    0.8614   -1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7339   -0.1590   -1.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6184   -0.3490   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5329    0.5943    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250    0.7356    1.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -0.3990    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818   -1.6431    1.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -1.4919    0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0357   -0.9402    1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806   -0.8303    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -0.2897    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -0.1274    0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825    0.8271   -0.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    0.9553   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901    0.1599   -2.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8869    0.6095   -3.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2704    1.6575   -2.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3541    1.8066   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    0.8982   -2.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933    1.7150   -1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7531   -0.9972   -2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6769   -0.2555   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -1.4292   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4228    0.4109    1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    1.6207    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4782    1.2810    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6071    1.5355    2.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9886   -0.0231    3.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6375   -0.6498    3.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152   -2.2556    2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704   -2.3518    1.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3847   -0.8496   -0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9905   -2.5153    0.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -1.6273    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009    0.0613    1.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393   -0.1133   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -1.8225    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710    0.7102    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -0.9294    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    0.3675    0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -1.0583   -0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.8214   -0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    0.4103   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1008   -0.6483   -3.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556    0.2610   -4.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1444    2.2572   -2.5987 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  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
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 16 45  1  0
 17 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-((8-Phenyloctyl)oxy)-m-anisidine	HMDB

Chemical Formula

C₁₇H₂₈O

Average Molecular Weight

248.4036

Monoisotopic Molecular Weight

248.214015518

IUPAC Name

2-(tridec-12-en-1-yl)furan

Traditional Name

2-(tridec-12-en-1-yl)furan

CAS Registry Number

25346-24-1

SMILES

C=CCCCCCCCCCCCC1=CC=CO1

InChI Identifier

InChI=1S/C17H28O/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18-17/h2,13,15-16H,1,3-12,14H2

InChI Key

KNKVJBRMGKXDGO-UHFFFAOYSA-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

Cellular substructure

Membrane (HMDB: HMDB0030932)
Cell membrane (HMDB: HMDB0030932)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030932)

Source

Endogenous

Endogenous (HMDB: HMDB0030932)

Plant

Plant (HMDB: HMDB0030932)

Exogenous

Food

Food (HMDB: HMDB0030932)

Vegetable

Fruit vegetable

Avocado (FooDB: FOOD00130)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0030932)

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	0.0068 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	0.0043 g/L	ALOGPS
logP	6.78	ALOGPS
logP	6.42	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-2.6	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	12	ChemAxon
Refractivity	78.9 m³·mol⁻¹	ChemAxon
Polarizability	32.95 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]+	163.692	31661259
DarkChem	[M-H]-	164.498	31661259
DeepCCS	[M+H]+	167.454	30932474
DeepCCS	[M-H]-	163.548	30932474
DeepCCS	[M-2H]-	201.028	30932474
DeepCCS	[M+Na]+	176.692	30932474
AllCCS	[M+H]+	167.8	32859911
AllCCS	[M+H-H2O]+	164.3	32859911
AllCCS	[M+NH4]+	171.1	32859911
AllCCS	[M+Na]+	172.0	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	173.6	32859911
AllCCS	[M+HCOO]-	174.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.43 minutes	32390414
Predicted by Siyang on May 30, 2022	24.745 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.76 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2785.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	833.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	304.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	511.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	558.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	996.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1105.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	175.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2307.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	670.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1983.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	825.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	585.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	769.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	681.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Avocadenofuran	C=CCCCCCCCCCCCC1=CC=CO1	2162.7	Standard polar	33892256
Avocadenofuran	C=CCCCCCCCCCCCC1=CC=CO1	1789.5	Standard non polar	33892256
Avocadenofuran	C=CCCCCCCCCCCCC1=CC=CO1	1797.5	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 - Avocadenofuran GC-MS (Non-derivatized) - 70eV, Positive	splash10-053v-9810000000-69b829dd24ab3dda6063	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Avocadenofuran 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 - Avocadenofuran 10V, Positive-QTOF	splash10-0002-0190000000-41c5688ce055dc154b72	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 20V, Positive-QTOF	splash10-015a-6960000000-74cc692a309266941166	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 40V, Positive-QTOF	splash10-05nf-9400000000-03b52c5992b9b29b231f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 10V, Negative-QTOF	splash10-0002-0090000000-8e942817637d763e7b1f	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 20V, Negative-QTOF	splash10-0002-2090000000-7e9e7dcb456fcab91ee6	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 40V, Negative-QTOF	splash10-0gb9-9240000000-60c8ef33056288fdfc2e	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 10V, Negative-QTOF	splash10-0002-0090000000-1cd5462e3d6d0188b895	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 20V, Negative-QTOF	splash10-0002-1090000000-2aab170e5d29906e15ac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 40V, Negative-QTOF	splash10-00ls-9200000000-3a7b81d146b732528b26	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 10V, Positive-QTOF	splash10-0002-7390000000-eb036e1622d7bdbaa02e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 20V, Positive-QTOF	splash10-0aov-9200000000-a4b1b206f97f736847f2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Avocadenofuran 40V, Positive-QTOF	splash10-054o-9000000000-c336750ad8345bf47f2d	2021-09-23	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

FDB002901

KNApSAcK ID

C00054698

Chemspider ID

5257116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6857792

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1823761

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 Avocadenofuran (HMDB0030932)

MOL for HMDB0030932 (Avocadenofuran)

3D MOL for HMDB0030932 (Avocadenofuran)

3D SDF for HMDB0030932 (Avocadenofuran)

3D-SDF for HMDB0030932 (Avocadenofuran)

PDB for HMDB0030932 (Avocadenofuran)

3D PDB for HMDB0030932 (Avocadenofuran)

SMILES for HMDB0030932 (Avocadenofuran)

INCHI for HMDB0030932 (Avocadenofuran)

Structure for HMDB0030932 (Avocadenofuran)

3D Structure for HMDB0030932 (Avocadenofuran)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra