MiMeDB: Showing metabocard for Isoamyl 2-furoate (MMDBc0047708)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:39:00 UTC

Update Date

2022-09-01 01:47:47 UTC

Metabolite ID

MMDBc0047708

Metabolite Identification

Common Name

Isoamyl 2-furoate

Description

Isoamyl 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

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

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

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

$$$$

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

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

Synonyms

Value	Source
Isoamyl 2-furoic acid	Generator
3-Methylbutyl furan-2-carboxylic acid	Generator

Molecular Formula

C₁₀H₁₄O₃

Average Mass

182.2164

Monoisotopic Mass

182.094294314

IUPAC Name

3-methylbutyl furan-2-carboxylate

Traditional Name

3-methylbutyl furan-2-carboxylate

CAS Registry Number

Not 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 Key

FPBZWZKAUPNMMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic 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 Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.18 g/L	ALOGPS
logP	3.02	ALOGPS
logP	2.65	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.9 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fv-9100000000-0b7ffb243b20f03f28ce	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05fv-9100000000-0b7ffb243b20f03f28ce	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9000000000-38464954b8aac8c2921d	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3900000000-dabfa235e381843688e8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9300000000-efaa17f6e08b0f91d2cd	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avi-9000000000-843068fb7096b3bc4697	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1900000000-65cc0c8fd8e0285783ed	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-5900000000-ca90016ab14915348874	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9100000000-0c9a0a2a7448684cbc04	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01c0-9400000000-dfde08846c035188bbc8	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00mk-9000000000-6f7be52a2c832fe83f44	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9000000000-90fe68ee073a804048b7	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9500000000-f347dea01026e6c24c7b	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-9d1cd0f67d035d602b38	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-7729ebd40a6835dd0c8c	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059891

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

69203

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for Isoamyl 2-furoate (MMDBc0047708)

MOL for #<Metabolite:0x00007f46bfd77668>

3D MOL for #<Metabolite:0x00007f46bfd77668>

3D SDF for #<Metabolite:0x00007f46bfd77668>

3D-SDF for #<Metabolite:0x00007f46bfd77668>

PDB for #<Metabolite:0x00007f46bfd77668>

3D PDB for #<Metabolite:0x00007f46bfd77668>

SMILES for #<Metabolite:0x00007f46bfd77668>

INCHI for #<Metabolite:0x00007f46bfd77668>

Structure for #<Metabolite:0x00007f46bfd77668>

3D Structure for #<Metabolite:0x00007f46bfd77668>