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Showing metabocard for Amyl 2-furoate (HMDB0029456)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:31 UTC
Update Date2023-02-21 17:18:47 UTC
HMDB IDHMDB0029456
Secondary Accession Numbers
  • HMDB29456
Metabolite Identification
Common NameAmyl 2-furoate
DescriptionAmyl 2-furoate, also known as fema 2072 or pentyl furoate, belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Based on a literature review very few articles have been published on Amyl 2-furoate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029456 (Amyl 2-furoate)

  Mrv0541 05061304472D          

 13 13  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
    9.4476    1.1514    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
    5.9985    1.8414    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
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    2.6664    0.0000 O   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
    6.7130    1.4289    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  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for HMDB0029456 (Amyl 2-furoate)

HMDB0029456
     RDKit          3D
Amyl 2-furoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.9330    1.1048   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.3088    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.7415    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.1305    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.2506    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.8515   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.0141    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.4600    1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.3685   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -0.0226   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.5764   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    1.3243   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    1.1640    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.6837   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    0.4005   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    1.8157   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.9839    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.2296    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.2858    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -1.4284   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4993   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.5466    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -1.8561    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -1.9516   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.6832   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    0.4744   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    1.9379    0.0864 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
M  END
Download

3D SDF for HMDB0029456 (Amyl 2-furoate)

  Mrv0541 05061304472D          

 13 13  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
    9.4476    1.1514    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
    5.9985    1.8414    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
    7.4274    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    2.6664    0.0000 O   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
    6.7130    1.4289    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  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029456

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCOC(=O)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3

> <INCHI_KEY>
BGJZMKPSRLHMME-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.301073054460232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
pentyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.8054371036666668

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618950971534383

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
48.948800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029456 (Amyl 2-furoate)

HMDB0029456
     RDKit          3D
Amyl 2-furoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.9330    1.1048   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6425    0.3088    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -0.7415    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -0.1305    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -1.2506    0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -0.8515   -0.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8309   -0.0141    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520    0.4600    1.4408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.3685   -0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -0.0226   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    0.5764   -1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    1.3243   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975    1.1640    0.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760    1.6837   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935    0.4005   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    1.8157   -0.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    0.9839    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.2296    1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711   -1.2858    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9129   -1.4284   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    0.4993   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.5466    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -1.8561    1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6738   -1.9516   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -0.6832   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7592    0.4744   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    1.9379    0.0864 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  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
M  END
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PDB for HMDB0029456 (Amyl 2-furoate)

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      17.636   2.149   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.605   3.294   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.197   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.866   0.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.198   2.667   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.864   3.437   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.864   4.977   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      15.359   1.136   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.531   2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    8                                                       
CONECT    6    5    9                                                       
CONECT    7    4   13                                                       
CONECT    8    5   12                                                       
CONECT    9    6   10   12                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10                                                            
CONECT   12    8    9                                                       
CONECT   13    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0029456 (Amyl 2-furoate)

COMPND    HMDB0029456
HETATM    1  C1  UNL     1      -3.933   1.105  -0.326  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.643   0.309   0.923  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.582  -0.742   0.707  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.263  -0.130   0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.288  -1.251   0.080  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.987  -0.851  -0.329  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.831  -0.014   0.343  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.452   0.460   1.441  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.154   0.368  -0.135  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.783  -0.023  -1.305  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.014   0.576  -1.350  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.107   1.324  -0.196  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.998   1.164   0.469  1.00  0.00           O  
HETATM   14  H1  UNL     1      -4.876   1.684  -0.108  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.093   0.401  -1.175  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.107   1.816  -0.507  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.417   0.984   1.759  1.00  0.00           H  
HETATM   18  H5  UNL     1      -4.577  -0.230   1.185  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.471  -1.286   1.668  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.913  -1.428  -0.079  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.410   0.499  -0.616  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.851   0.547   1.064  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.288  -1.856   1.008  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.674  -1.952  -0.719  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.326  -0.683  -2.011  1.00  0.00           H  
HETATM   26  H13 UNL     1       5.759   0.474  -2.142  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.976   1.938   0.086  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6   23   24
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   13
CONECT   10   11   25
CONECT   11   12   12   26
CONECT   12   13   27
END
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SMILES for HMDB0029456 (Amyl 2-furoate)

CCCCCOC(=O)C1=CC=CO1
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INCHI for HMDB0029456 (Amyl 2-furoate)

InChI=1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Amyl 2-furoic acidGenerator
2-Furancarboxylic acid, pentyl esterHMDB
2-Furancarboxylic acid, pentyl ester (9ci)HMDB
2-Furoic acid, pentyl esterHMDB
Amyl furan-2-carboxylateHMDB
Amyl furoateHMDB
FEMA 2072HMDB
Furancarboxylic acid, pentyl esterHMDB
Pentyl 2-furancarboxylateHMDB
Pentyl 2-furoateHMDB
Pentyl furoateHMDB
Pentyl furan-2-carboxylic acidHMDB
Chemical FormulaC10H14O3
Average Molecular Weight182.2164
Monoisotopic Molecular Weight182.094294314
IUPAC Namepentyl furan-2-carboxylate
Traditional Namepentyl furan-2-carboxylate
CAS Registry Number4996-48-9
SMILES
CCCCCOC(=O)C1=CC=CO1
InChI Identifier
InChI=1S/C10H14O3/c1-2-3-4-7-13-10(11)9-6-5-8-12-9/h5-6,8H,2-4,7H2,1H3
InChI KeyBGJZMKPSRLHMME-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassFuroic acid and derivatives
Direct ParentFuroic acid esters
Alternative Parents
Substituents
  • Furoic acid ester
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point250.00 to 251.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility174.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.140 (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 IDFDB000577
KNApSAcK IDNot Available
Chemspider ID66632
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74008
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035831
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.. .