Hmdb loader

Showing metabocard for 2-Heptylfuran (HMDB0036190)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:58 UTC
Update Date2023-02-21 17:25:13 UTC
HMDB IDHMDB0036190
Secondary Accession Numbers
  • HMDB36190
Metabolite Identification
Common Name2-Heptylfuran
Description2-Heptylfuran, also known as fema 3401, 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. 2-Heptylfuran is a fatty, green, and lactonic tasting compound. 2-Heptylfuran has been detected, but not quantified in, several different foods, such as pomes, garden tomatoes (Solanum lycopersicum), fats and oils, potatos (Solanum tuberosum), and nuts. This could make 2-heptylfuran a potential biomarker for the consumption of these foods. 2-Heptylfuran is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2-Heptylfuran.
Structure
Data?1677000313
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036190 (2-Heptylfuran)

  Mrv0541 05061308562D          

 12 12  0  0  0  0            999 V2000
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036190 (2-Heptylfuran)

HMDB0036190
     RDKit          3D
2-Heptylfuran
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.7853    1.7244   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    0.3443   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.7303   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.5229    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.5481    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.6029   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -0.3267   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.1045   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.2547   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    1.3446    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.2540    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.4363    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    2.3197    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    2.3164   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.6934   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.3072    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.1924   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -1.7095   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.5988   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.4918    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.6174    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -2.5626    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -1.3657    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -2.4107   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.8948   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.4565   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.4944   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    1.9779   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    2.1083    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.0692    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

3D SDF for HMDB0036190 (2-Heptylfuran)

  Mrv0541 05061308562D          

 12 12  0  0  0  0            999 V2000
    3.1406    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7130    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0351    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1419    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2281    0.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036190

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3

> <INCHI_KEY>
BHTUFJXTYNLISA-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.26

> <EXACT_MASS>
166.135765198

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.176041870865475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-heptylfuran

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.058418379333332

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6386206447298868

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
51.250099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-heptylfuran

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036190 (2-Heptylfuran)

HMDB0036190
     RDKit          3D
2-Heptylfuran
 30 30  0  0  0  0  0  0  0  0999 V2000
   -2.7853    1.7244   -0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3523    0.3443   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -0.7303   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.5229    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1291   -1.5481    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -1.6029   -0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2886   -0.3267   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    0.1045   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.2547   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    1.3446    0.8506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258    0.2540    1.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -0.4363    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    2.3197    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883    2.3164   -1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7153    1.6934   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8232    0.3072    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522    0.1924   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -1.7095   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.5988   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082    0.4918    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -0.6174    1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574   -2.5626    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -1.3657    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3652   -2.4107   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620   -1.8948   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    0.4565   -1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -0.4944   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0046    1.9779   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6031    2.1083    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0539   -0.0692    2.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  8  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  9 28  1  0
 10 29  1  0
 11 30  1  0
M  END
Download

PDB for HMDB0036190 (2-Heptylfuran)

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       5.862   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.196   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.530   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.863   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.531   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.359   1.136   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    8                                                       
CONECT    7    9   10                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10    7   12                                                       
CONECT   11    8    9   12                                                  
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for HMDB0036190 (2-Heptylfuran)

COMPND    HMDB0036190
HETATM    1  C1  UNL     1      -2.785   1.724  -0.469  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.352   0.344  -0.262  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.281  -0.730  -0.366  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.203  -0.523   0.674  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.129  -1.548   0.615  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.601  -1.603  -0.690  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.289  -0.327  -1.060  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.303   0.105  -0.080  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.048   1.255  -0.237  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.884   1.345   0.851  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.626   0.254   1.630  1.00  0.00           C  
HETATM   12  O1  UNL     1       2.686  -0.436   1.028  1.00  0.00           O  
HETATM   13  H1  UNL     1      -2.844   2.320   0.481  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.388   2.316  -1.206  1.00  0.00           H  
HETATM   15  H3  UNL     1      -1.715   1.693  -0.759  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.823   0.307   0.753  1.00  0.00           H  
HETATM   17  H5  UNL     1      -4.152   0.192  -0.991  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.756  -1.709  -0.300  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.812  -0.599  -1.365  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.808   0.492   0.617  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.707  -0.617   1.666  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.557  -2.563   0.794  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.580  -1.366   1.436  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.365  -2.411  -0.608  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.062  -1.895  -1.526  1.00  0.00           H  
HETATM   26  H14 UNL     1       0.528   0.456  -1.181  1.00  0.00           H  
HETATM   27  H15 UNL     1       1.805  -0.494  -2.028  1.00  0.00           H  
HETATM   28  H16 UNL     1       3.005   1.978  -1.057  1.00  0.00           H  
HETATM   29  H17 UNL     1       4.603   2.108   1.063  1.00  0.00           H  
HETATM   30  H18 UNL     1       4.054  -0.069   2.574  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6   22   23
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9    9   12
CONECT    9   10   28
CONECT   10   11   11   29
CONECT   11   12   30
END
Download

SMILES for HMDB0036190 (2-Heptylfuran)

CCCCCCCC1=CC=CO1
Download

INCHI for HMDB0036190 (2-Heptylfuran)

InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Heptyl-furanChEBI
2-N-HeptylfuranChEBI
FEMA 3401ChEBI
Chemical FormulaC11H18O
Average Molecular Weight166.26
Monoisotopic Molecular Weight166.135765198
IUPAC Name2-heptylfuran
Traditional Name2-heptylfuran
CAS Registry Number3777-71-7
SMILES
CCCCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C11H18O/c1-2-3-4-5-6-8-11-9-7-10-12-11/h7,9-10H,2-6,8H2,1H3
InChI KeyBHTUFJXTYNLISA-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point209.00 to 210.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility4.56 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.848 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015044
KNApSAcK IDNot Available
Chemspider ID18466
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound19603
PDB IDNot Available
ChEBI ID167091
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036071
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .