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Showing metabocard for 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone (HMDB0304059)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 06:48:22 UTC
Update Date2021-09-24 06:48:22 UTC
HMDB IDHMDB0304059
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-butyl-4-hydroxy-5-methyl-3(2H)-furanone
Description2-butyl-4-hydroxy-5-methyl-3(2h)-furanone is also known as bhmf or 2,5-bis(hydroxymethyl)furan. 2-butyl-4-hydroxy-5-methyl-3(2h)-furanone is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-butyl-4-hydroxy-5-methyl-3(2h)-furanone can be found in a number of food items such as common pea, rye, other bread, and fruits, which makes 2-butyl-4-hydroxy-5-methyl-3(2h)-furanone a potential biomarker for the consumption of these food products.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)


  Mrv1533005141512322D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
Download

3D MOL for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)

HMDB0304059
     RDKit          3D
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7406    0.9245   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0537    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -0.0754   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.9257    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.9609   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    0.3489   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.3659   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.5590   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -0.7897    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -1.1471    0.8511 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8365   -1.6819    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.8308    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    1.2017   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    1.8546    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.2976   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.5743    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -0.9408    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.4783   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.9472   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.4982    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.9654    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.4151   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    1.7380   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    2.4649    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    1.3790    0.1807 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
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11  5  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
  8 23  1  0
  8 24  1  0
  8 25  1  0
M  CHG  1  10  -1
M  END
Download

3D SDF for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)


  Mrv1533005141512322D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <DATABASE_ID>
HMDB0304059

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1OC(C)=C([O-])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1

> <INCHI_KEY>
NSQYDLCQAQCMGE-UHFFFAOYSA-M

> <FORMULA>
C9H13O3

> <MOLECULAR_WEIGHT>
169.201

> <EXACT_MASS>
169.087017859

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.281748542903046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-butyl-2-methyl-4-oxo-4,5-dihydrofuran-3-olate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.6204224189999996

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.76926547529903

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.028184011405678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.211626702140628

> <JCHEM_POLAR_SURFACE_AREA>
49.36

> <JCHEM_REFRACTIVITY>
57.569

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-butyl-2-methyl-4-oxo-5H-furan-3-olate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)

HMDB0304059
     RDKit          3D
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7406    0.9245   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286    0.0537    0.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227   -0.0754   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218   -0.9257    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -0.9609   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    0.3489   -0.3619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.3659   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4586    1.5590   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -0.7897    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -1.1471    0.8511 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.8365   -1.6819    0.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -2.8308    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    1.2017   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    1.8546    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6297    0.2976   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6762    0.5743    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -0.9408    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6982   -0.4783   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.9472   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2876   -0.4982    1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8883   -1.9654    0.7929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.4151   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    1.7380   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114    2.4649    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    1.3790    0.1807 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
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11  5  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
  8 23  1  0
  8 24  1  0
  8 25  1  0
M  CHG  1  10  -1
M  END
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PDB for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O-1
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.186   1.175   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   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)

COMPND    HMDB0304059
HETATM    1  C1  UNL     1       3.741   0.925  -0.194  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.829   0.054   0.644  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.523  -0.075  -0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.522  -0.926   0.660  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.747  -0.961  -0.195  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.229   0.349  -0.362  1.00  0.00           O  
HETATM    7  C6  UNL     1      -2.575   0.366  -0.060  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.459   1.559  -0.272  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.989  -0.790   0.435  1.00  0.00           C  
HETATM   10  O2  UNL     1      -4.265  -1.147   0.851  1.00  0.00           O1-
HETATM   11  C9  UNL     1      -1.837  -1.682   0.482  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.766  -2.831   0.988  1.00  0.00           O  
HETATM   13  H1  UNL     1       3.272   1.202  -1.163  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.034   1.855   0.340  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.630   0.298  -0.444  1.00  0.00           H  
HETATM   16  H4  UNL     1       2.676   0.574   1.633  1.00  0.00           H  
HETATM   17  H5  UNL     1       3.270  -0.941   0.860  1.00  0.00           H  
HETATM   18  H6  UNL     1       1.698  -0.478  -1.082  1.00  0.00           H  
HETATM   19  H7  UNL     1       1.087   0.947  -0.171  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.288  -0.498   1.650  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.888  -1.965   0.793  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.555  -1.415  -1.178  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.557   1.738  -1.348  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.011   2.465   0.210  1.00  0.00           H  
HETATM   25  H13 UNL     1      -4.466   1.379   0.181  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   11   22
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   23   24   25
CONECT    9   10   11
CONECT   11   12   12
END
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SMILES for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)

CCCCC1OC(C)=C([O-])C1=O
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INCHI for HMDB0304059 (2-butyl-4-hydroxy-5-methyl-3(2H)-furanone)

InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,5-Bis(hydroxymethyl)furanMeSH
BHMFMetaCyc
Chemical FormulaC9H13O3
Average Molecular Weight169.201
Monoisotopic Molecular Weight169.087017859
IUPAC Name5-butyl-2-methyl-4-oxo-4,5-dihydrofuran-3-olate
Traditional Name5-butyl-2-methyl-4-oxo-5H-furan-3-olate
CAS Registry NumberNot Available
SMILES
CCCCC1OC(C)=C([O-])C1=O
InChI Identifier
InChI=1S/C9H14O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h7,10H,3-5H2,1-2H3/p-1
InChI KeyNSQYDLCQAQCMGE-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.5ALOGPS
logP1.62ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)8.03ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity57.57 m³·mol⁻¹ChemAxon
Polarizability18.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.77132859911
AllCCS[M+H-H2O]+133.37532859911
AllCCS[M+Na]+143.05132859911
AllCCS[M+NH4]+141.86932859911
AllCCS[M-H]-135.57132859911
AllCCS[M+Na-2H]-136.59632859911
AllCCS[M+HCOO]-137.80232859911
DeepCCS[M+H]+146.47630932474
DeepCCS[M-H]-142.45330932474
DeepCCS[M-2H]-179.89330932474
DeepCCS[M+Na]+155.55430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone,1TMS,isomer #1CCCCC1=C(O[Si](C)(C)C)C([O-])=C(C)O11441.9Semi standard non polar33892256
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone,1TMS,isomer #1CCCCC1=C(O[Si](C)(C)C)C([O-])=C(C)O11443.6Standard non polar33892256
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone,1TMS,isomer #1CCCCC1=C(O[Si](C)(C)C)C([O-])=C(C)O11581.9Standard polar33892256
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone,1TBDMS,isomer #1CCCCC1=C(O[Si](C)(C)C(C)(C)C)C([O-])=C(C)O11670.7Semi standard non polar33892256
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone,1TBDMS,isomer #1CCCCC1=C(O[Si](C)(C)C(C)(C)C)C([O-])=C(C)O11634.0Standard non polar33892256
2-butyl-4-hydroxy-5-methyl-3(2H)-furanone,1TBDMS,isomer #1CCCCC1=C(O[Si](C)(C)C(C)(C)C)C([O-])=C(C)O11763.8Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 10V, Negative-QTOFsplash10-014i-2900000000-34419a02a2edc10a562a2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 20V, Negative-QTOFsplash10-0gb9-2900000000-cc73c18fd6610e46f8062019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-butyl-4-hydroxy-5-methyl-3(2H)-furanone 40V, Negative-QTOFsplash10-052f-9100000000-6bcf0556c97b83d643f92019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB030323
KNApSAcK IDC00011253
Chemspider ID24784875
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25202471
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available