Showing metabocard for 2-pentylfuran (MMDBc0033468)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:49:53 UTC
Update Date2024-09-29 13:51:49 UTC
Metabolite IDMMDBc0033468
Metabolite Identification
Common Name2-pentylfuran
Description2-pentylfuran is a colourless to light yellow liquid that is not known to be produced by mammalian metabolism. It is present in many foods including alcoholic beverages, coffee, potatoes, tomatoes, roasted filberts, and soybean oil, and it is also a component of the aroma of these foods. 2-pentylfuran is a flavouring ingredient. 2-pentylfuran belongs to the furan family which is characterized by a furan ring (a five-member aromatic ring with one oxygen atom and four carbon atoms). A study showed that 2-pentylfuran is found in the breath of patients with Aspergillus fumigatus infections (PMID:19301177 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9234e3a580>


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9234e3a580>

HMDB0013824
     RDKit          3D
2-Pentylfuran
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2359   -0.8442   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -0.6532    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.2184    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.4315    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    1.2555    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.6386    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.6406   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.6965   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.5462   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    1.2907   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -1.2598   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.1055   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.5636   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -1.6485    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.1973    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.2322    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.2062   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.9900    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.5654    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    2.2349    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.5083    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.4668   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.5379   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    0.8283   -2.0164 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9234e3a580>


  Mrv1652303202019022D          

 10 10  0  0  0  0            999 V2000
    1.9031    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2291    1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687   -0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5617   -0.1060    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
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033468

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3

> <INCHI_KEY>
YVBAUDVGOFCUSG-UHFFFAOYSA-N

> <FORMULA>
C9H14O

> <MOLECULAR_WEIGHT>
138.2069

> <EXACT_MASS>
138.10446507

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.983616851953457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-pentylfuran

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.1692810493333328

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8084076466183223

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
42.0481

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
furan, 2-pentyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9234e3a580>

HMDB0013824
     RDKit          3D
2-Pentylfuran
 24 24  0  0  0  0  0  0  0  0999 V2000
    3.2359   -0.8442   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -0.6532    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1413    0.2184    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    0.4315    1.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835    1.2555    1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    0.6386    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.6406   -0.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9035   -0.6965   -1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    0.5462   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    1.2907   -0.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -1.2598   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    0.1055   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.5636   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -1.6485    1.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -0.1973    1.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.2322    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.2062   -0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    0.9900    2.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590   -0.5654    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    2.2349    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    1.5083    2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.4668   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058   -1.5379   -1.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    0.8283   -2.0164 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9234e3a580>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       3.552   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.886   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.220   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.553   1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.658   0.816   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.887   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.628   1.960   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.888  -0.518   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.221   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.382  -0.198   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    6                                                       
CONECT    5    7    8                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    5   10                                                       
CONECT    9    6    7   10                                                  
CONECT   10    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f9234e3a580>

COMPND    HMDB0013824
HETATM    1  C1  UNL     1       3.236  -0.844  -0.409  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.304  -0.653   0.763  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.141   0.218   0.317  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.189   0.432   1.459  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.983   1.255   1.101  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.869   0.639   0.085  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.885  -0.641  -0.428  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.904  -0.696  -1.349  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.479   0.546  -1.372  1.00  0.00           C  
HETATM   10  O1  UNL     1      -2.846   1.291  -0.523  1.00  0.00           O  
HETATM   11  H1  UNL     1       4.201  -1.260  -0.038  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.406   0.106  -0.951  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.803  -1.564  -1.108  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.878  -1.649   1.037  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.813  -0.197   1.630  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.602   1.232   0.066  1.00  0.00           H  
HETATM   17  H7  UNL     1       0.630  -0.206  -0.528  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.781   0.990   2.242  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.059  -0.565   1.873  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.647   2.235   0.686  1.00  0.00           H  
HETATM   21  H11 UNL     1      -1.559   1.508   2.032  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.215  -1.467  -0.134  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.206  -1.538  -1.944  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.333   0.828  -2.016  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   10
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
END
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SMILES for #<Metabolite:0x00007f9234e3a580>

CCCCCC1=CC=CO1
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INCHI for #<Metabolite:0x00007f9234e3a580>

InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
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Synonyms
ValueSource
2-AmylfuranChEBI
2-N-PentylfuranChEBI
2-Pentyl-furanChEBI
2-PentylfuraneChEBI
FEMA 3317ChEBI
Amyl furan (2-pentyl furan)HMDB
Furane, 2-pentylHMDB
PentylfuranHMDB
Molecular FormulaC9H14O
Average Mass138.2069
Monoisotopic Mass138.10446507
IUPAC Name2-pentylfuran
Traditional Namefuran, 2-pentyl-
CAS Registry Number3777-69-3
SMILES
CCCCCC1=CC=CO1
InChI Identifier
InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3
InChI KeyYVBAUDVGOFCUSG-UHFFFAOYSA-N