Showing metabocard for Isoamyl 2-furoate (MMDBc0047708)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:39:00 UTC
Update Date2022-09-01 01:47:47 UTC
Metabolite IDMMDBc0047708
Metabolite Identification
Common NameIsoamyl 2-furoate
DescriptionIsoamyl 2-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Isoamyl 2-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92348cd520>

69203
  Mrv0541 12191221442D          

 27 27  0  0  0  0            999 V2000
    3.9410    0.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -2.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -1.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -1.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f92348cd520>

HMDB0059891
     RDKit          3D
Isoamyl 2-furoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.0671    0.8972    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.1254   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.0530   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.2556   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.0279   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    0.8242   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.1277    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -0.3794    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.0387    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.7265    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.6592    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    0.0845   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.4152   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.9709    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.8210    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.4453    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.8279   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.7581   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -0.6868   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -1.5372    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.8739    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -0.8471   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    1.6040    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.6443   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.2372    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -1.0875    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.3246   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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 #<Metabolite:0x00007f92348cd520>

69203
  Mrv0541 12191221442D          

 27 27  0  0  0  0            999 V2000
    3.9410    0.1387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174    0.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    1.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972   -0.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8533   -1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949   -0.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7695    0.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017   -1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3861   -0.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8260   -1.4298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -0.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    0.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -2.0916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -2.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3537   -1.8789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6372   -1.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6750   -0.2839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    2.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    1.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047708

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3

> <INCHI_KEY>
FPBZWZKAUPNMMV-UHFFFAOYSA-N

> <FORMULA>
C10H14O3

> <MOLECULAR_WEIGHT>
182.2164

> <EXACT_MASS>
182.094294314

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.614188178609375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methylbutyl furan-2-carboxylate

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.647887535

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618956763974911

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
48.8964

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92348cd520>

HMDB0059891
     RDKit          3D
Isoamyl 2-furoate
 27 27  0  0  0  0  0  0  0  0999 V2000
   -3.0671    0.8972    1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.1254   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7283   -1.0530   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.2556   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564    1.0279   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180    0.8242   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6078    0.1277    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -0.3794    1.4509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0585   -0.0387    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8972   -0.7265    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1917   -0.6592    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0452    0.0845   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    0.4152   -0.7212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    1.9709    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1358    0.8210    1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.4453    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221    0.8279   -1.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947   -1.7581   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -0.6868   -0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -1.5372    0.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.8739    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -0.8471   -1.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    1.6040    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.6443   -1.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.2372    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000   -1.0875    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796    0.3246   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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
  3 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

PDB for #<Metabolite:0x00007f92348cd520>

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 69203                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       7.357   0.259   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       4.326   1.336   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.181   2.796   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.606  -2.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.141  -1.723   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.821  -0.217   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.926  -3.706   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.751  -1.169   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.036   1.765   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.572   2.241   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.096   3.706   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.556   3.706   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080   2.241   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       9.897  -2.838   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       8.187  -1.757   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       9.009  -2.669   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       9.776  -0.184   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       8.954   0.728   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       9.992  -3.904   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      11.125  -4.640   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0      11.860  -3.507   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0      12.389  -1.878   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0      12.460  -0.530   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0      11.112  -0.459   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.657   4.478   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.995   4.478   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.172   1.946   0.000  0.00  0.00           H+0
CONECT    1    6    9                                                       
CONECT    2   10   13                                                       
CONECT    3    9                                                            
CONECT    4    5    7    8   14                                             
CONECT    5    4    6   15   16                                             
CONECT    6    1    5   17   18                                             
CONECT    7    4   19   20   21                                             
CONECT    8    4   22   23   24                                             
CONECT    9    1    3   10                                                  
CONECT   10    2    9   11                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13   26                                                  
CONECT   13    2   12   27                                                  
CONECT   14    4                                                            
CONECT   15    5                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    7                                                            
CONECT   20    7                                                            
CONECT   21    7                                                            
CONECT   22    8                                                            
CONECT   23    8                                                            
CONECT   24    8                                                            
CONECT   25   11                                                            
CONECT   26   12                                                            
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END
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3D PDB for #<Metabolite:0x00007f92348cd520>

COMPND    HMDB0059891
HETATM    1  C1  UNL     1      -3.067   0.897   1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.823   0.125  -0.184  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.728  -1.053  -0.348  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.359  -0.256  -0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.556   1.028  -0.326  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.818   0.824  -0.436  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.608   0.128   0.445  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.046  -0.379   1.451  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.059  -0.039   0.249  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.897  -0.726   1.100  1.00  0.00           C  
HETATM   11  C9  UNL     1       5.192  -0.659   0.574  1.00  0.00           C  
HETATM   12  C10 UNL     1       5.045   0.084  -0.590  1.00  0.00           C  
HETATM   13  O3  UNL     1       3.777   0.415  -0.721  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.814   1.971   0.958  1.00  0.00           H  
HETATM   15  H2  UNL     1      -4.136   0.821   1.395  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.477   0.445   1.894  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.022   0.828  -1.040  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.295  -1.758  -1.089  1.00  0.00           H  
HETATM   19  H6  UNL     1      -4.681  -0.687  -0.802  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.006  -1.537   0.606  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.125  -0.874   0.584  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.230  -0.847  -1.213  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.841   1.604   0.593  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.891   1.644  -1.185  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.631  -1.237   2.017  1.00  0.00           H  
HETATM   26  H13 UNL     1       6.100  -1.087   0.980  1.00  0.00           H  
HETATM   27  H14 UNL     1       5.880   0.325  -1.249  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    4   17
CONECT    3   18   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 #<Metabolite:0x00007f92348cd520>

[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f92348cd520>

InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3
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Synonyms
ValueSource
Isoamyl 2-furoic acidGenerator
3-Methylbutyl furan-2-carboxylic acidGenerator
Molecular FormulaC10H14O3
Average Mass182.2164
Monoisotopic Mass182.094294314
IUPAC Name3-methylbutyl furan-2-carboxylate
Traditional Name3-methylbutyl furan-2-carboxylate
CAS Registry NumberNot Available
SMILES
[H]C1=C([H])C([H])=C(O1)C(=O)OC([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C10H14O3/c1-8(2)5-7-13-10(11)9-4-3-6-12-9/h3-4,6,8H,5,7H2,1-2H3
InChI KeyFPBZWZKAUPNMMV-UHFFFAOYSA-N