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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:12:01 UTC

Update Date

2023-02-21 17:28:25 UTC

HMDB ID

HMDB0040637

Secondary Accession Numbers

HMDB40637

Metabolite Identification

Common Name

4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one

Description

4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one has been detected, but not quantified in, herbs and spices. This could make 4-hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one.

Structure

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


  Mrv0541 05061312002D          

 14 14  0  0  0  0            999 V2000
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040637

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)C1=C(O)C=C(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3

> <INCHI_KEY>
CVTPSMRXSUPVPJ-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.816535966000043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butanoyl-4-hydroxy-6-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.6110547726666664

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.651916779638207

> <JCHEM_PKA_STRONGEST_BASIC>
-6.45025160058954

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
52.66020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butanoyl-4-hydroxy-6-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    8                                                       
CONECT    6    2    5   14                                                  
CONECT    7    4    9   11                                                  
CONECT    8    5    9   12                                                  
CONECT    9    7    8   10                                                  
CONECT   10    9   13   14                                                  
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13   10                                                            
CONECT   14    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0040637
HETATM    1  C1  UNL     1       3.875  -0.853  -0.111  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.345   0.535  -0.021  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.868   0.595   0.325  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.034  -0.085  -0.661  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.563  -0.653  -1.649  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.410  -0.133  -0.545  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.014   0.483   0.527  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.324   1.163   1.522  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.408   0.426   0.626  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.102  -0.245  -0.356  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.592  -0.280  -0.208  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.492  -0.821  -1.362  1.00  0.00           O  
HETATM   13  C10 UNL     1      -1.192  -0.790  -1.491  1.00  0.00           C  
HETATM   14  O4  UNL     1      -0.590  -1.342  -2.458  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.217  -1.018  -1.170  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.787  -1.029   0.509  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.157  -1.648   0.104  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.872   1.039   0.836  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.562   1.169  -0.905  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.763   0.206   1.364  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.614   1.674   0.353  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.816   1.597   2.284  1.00  0.00           H  
HETATM   23  H9  UNL     1      -2.910   0.900   1.455  1.00  0.00           H  
HETATM   24  H10 UNL     1      -4.804  -0.962   0.631  1.00  0.00           H  
HETATM   25  H11 UNL     1      -4.994   0.716   0.070  1.00  0.00           H  
HETATM   26  H12 UNL     1      -5.010  -0.642  -1.172  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5    6
CONECT    6    7    7   13
CONECT    7    8    9
CONECT    8   22
CONECT    9   10   10   23
CONECT   10   11   12
CONECT   11   24   25   26
CONECT   12   13
CONECT   13   14   14
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

3-butanoyl-4-hydroxy-6-methyl-2H-pyran-2-one

Traditional Name

3-butanoyl-4-hydroxy-6-methylpyran-2-one

CAS Registry Number

22073-85-4

SMILES

CCCC(=O)C1=C(O)C=C(C)OC1=O

InChI Identifier

InChI=1S/C10H12O4/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h5,12H,3-4H2,1-2H3

InChI Key

CVTPSMRXSUPVPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Pyranone
Pyran
Heteroaromatic compound
Vinylogous acid
Lactone
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040637)
Cytoplasm (HMDB: HMDB0040637)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040637)

Source

Exogenous

Food

Food (HMDB: HMDB0040637)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0040637)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040637)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	57 - 59 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	86420 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.08 g/L	ALOGPS
logP	1	ALOGPS
logP	1.61	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	6.65	ChemAxon
pKa (Strongest Basic)	-6.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.66 m³·mol⁻¹	ChemAxon
Polarizability	19.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.925	31661259
DarkChem	[M-H]-	144.304	31661259
DeepCCS	[M+H]+	143.974	30932474
DeepCCS	[M-H]-	140.147	30932474
DeepCCS	[M-2H]-	177.596	30932474
DeepCCS	[M+Na]+	153.135	30932474
AllCCS	[M+H]+	142.7	32859911
AllCCS	[M+H-H2O]+	138.4	32859911
AllCCS	[M+NH4]+	146.6	32859911
AllCCS	[M+Na]+	147.7	32859911
AllCCS	[M-H]-	143.8	32859911
AllCCS	[M+Na-2H]-	144.5	32859911
AllCCS	[M+HCOO]-	145.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one	CCCC(=O)C1=C(O)C=C(C)OC1=O	2254.3	Standard polar	33892256
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one	CCCC(=O)C1=C(O)C=C(C)OC1=O	1727.0	Standard non polar	33892256
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one	CCCC(=O)C1=C(O)C=C(C)OC1=O	1585.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one,1TMS,isomer #1	CCCC(=O)C1=C(O[Si](C)(C)C)C=C(C)OC1=O	1694.3	Semi standard non polar	33892256
4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one,1TBDMS,isomer #1	CCCC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(C)OC1=O	1952.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fbc-9800000000-da89643bc70ccddca09d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one GC-MS (1 TMS) - 70eV, Positive	splash10-00ba-9440000000-45f9c061cb8eaf62d00a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 10V, Positive-QTOF	splash10-0002-0900000000-604c8d37b262043c1c4d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 20V, Positive-QTOF	splash10-0udi-2900000000-34cd2cd2c4dced8a2ea9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 40V, Positive-QTOF	splash10-053f-9600000000-df96a5f6a86e139f83c5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 10V, Negative-QTOF	splash10-0002-0900000000-959eb224fc4e1a8bc5c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 20V, Negative-QTOF	splash10-004i-4900000000-766428b58490f63d85c7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 40V, Negative-QTOF	splash10-001i-9300000000-815ff1aed09a7143e383	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 10V, Negative-QTOF	splash10-0002-0900000000-3258002391bd69c80690	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 20V, Negative-QTOF	splash10-002b-2900000000-b99e16ab023e0509fe44	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 40V, Negative-QTOF	splash10-00kf-9100000000-b5b2c8b101f3d8e536b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 10V, Positive-QTOF	splash10-0002-1900000000-51cdb117095d07d054fd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 20V, Positive-QTOF	splash10-002e-3900000000-f37e0df289976302242a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one 40V, Positive-QTOF	splash10-0006-9200000000-842e79df0e0e2946b106	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020429

KNApSAcK ID

Not Available

Chemspider ID

10559644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54684273

PDB ID

Not Available

ChEBI ID

173972

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1884971

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one (HMDB0040637)

MOL for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

3D MOL for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

3D SDF for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

3D-SDF for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

PDB for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

3D PDB for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

SMILES for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

INCHI for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

Structure for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

3D Structure for HMDB0040637 (4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra