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Showing metabocard for Dihydro-3-methyl-2(3H)-furanone (HMDB0035143)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 20:05:16 UTC
Update Date2023-02-21 17:24:37 UTC
HMDB IDHMDB0035143
Secondary Accession Numbers
  • HMDB35143
Metabolite Identification
Common NameDihydro-3-methyl-2(3H)-furanone
DescriptionDihydro-3-methyl-2(3H)-furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. Dihydro-3-methyl-2(3H)-furanone has been detected, but not quantified in, fruits. This could make dihydro-3-methyl-2(3H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-3-methyl-2(3H)-furanone.
Structure
Data?1677000277
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)


  Mrv0541 05061308152D          

  7  7  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)

HMDB0035143
     RDKit          3D
Dihydro-3-methyl-2(3H)-furanone
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8289   -0.1637   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.0468    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.7128   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.0748    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    1.2735    0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.3369    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.3762    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.1656    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.6605    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.0901   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.5584    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.3228   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.7990   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.5615    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.1514   -0.5808 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  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
M  END
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3D SDF for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)


  Mrv0541 05061308152D          

  7  7  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035143

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCOC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3

> <INCHI_KEY>
QGLBZNZGBLRJGS-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.094021561867002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyloxolan-2-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
0.6925375840000001

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.069527996406953

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
24.882600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutyrolactone

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)

HMDB0035143
     RDKit          3D
Dihydro-3-methyl-2(3H)-furanone
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.8289   -0.1637   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498   -0.0468    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -0.7128   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -0.0748    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    1.2735    0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685    1.3369    0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945    2.3762    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -1.1656    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395    0.6605    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -0.0901   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -0.5584    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -0.3228   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.7990   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -0.5615    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -0.1514   -0.5808 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  2  0
  6  2  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
M  END
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PDB for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)

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      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   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  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.306   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    1    2    5                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)

COMPND    HMDB0035143
HETATM    1  C1  UNL     1      -1.829  -0.164  -0.175  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.450  -0.047   0.382  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.599  -0.713  -0.519  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.858  -0.075   0.081  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.433   1.274   0.219  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.068   1.337   0.414  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.595   2.376   0.585  1.00  0.00           O  
HETATM    8  H1  UNL     1      -2.230  -1.166   0.131  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.439   0.660   0.245  1.00  0.00           H  
HETATM   10  H3  UNL     1      -1.819  -0.090  -1.282  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.354  -0.558   1.381  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.440  -0.323  -1.527  1.00  0.00           H  
HETATM   13  H6  UNL     1       0.598  -1.799  -0.424  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.999  -0.562   1.069  1.00  0.00           H  
HETATM   15  H8  UNL     1       2.720  -0.151  -0.581  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    6   11
CONECT    3    4   12   13
CONECT    4    5   14   15
CONECT    5    6
CONECT    6    7    7
END
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SMILES for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)

CC1CCOC1=O
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INCHI for HMDB0035143 (Dihydro-3-methyl-2(3H)-furanone)

InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Gama-valerolactoneChEMBL, HMDB
2-Methyl-4-butanolideHMDB
2-Methyl-laquo gammaraquo -butyrolactoneHMDB
2-MethylbutanolideHMDB
3-methyldihydro-2(3H)-FuranoneHMDB
3-Methyldihydrofuran-2(3H)-oneHMDB
4,5-dihydro-3-Methyl-2(3H)-furanoneHMDB
4-Hydroxy-2-methylbutanoic acid lactoneHMDB
4-Hydroxy-2-methylbutyric acid lactoneHMDB
a-Methyl-g-butyrolactoneHMDB
alpha -Methyl-alpha -methylbutyrolactoneHMDB
alpha -Methyl-laquo gammaraquo -butyrolactoneHMDB
alpha -MethylbutyrolactoneHMDB
alpha-Methyl-gamma-butyrolactoneHMDB
2-Methyl-g-butyrolactoneGenerator
2-Methyl-γ-butyrolactoneGenerator
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Name3-methyloxolan-2-one
Traditional Name3-methylbutyrolactone
CAS Registry Number1679-47-6
SMILES
CC1CCOC1=O
InChI Identifier
InChI=1S/C5H8O2/c1-4-2-3-7-5(4)6/h4H,2-3H2,1H3
InChI KeyQGLBZNZGBLRJGS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility93810 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility93.1 g/LALOGPS
logP0.36ALOGPS
logP0.69ChemAxon
logS-0.03ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.88 m³·mol⁻¹ChemAxon
Polarizability10.09 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+118.53131661259
DarkChem[M-H]-112.70831661259
DeepCCS[M+H]+131.79830932474
DeepCCS[M-H]-129.03930932474
DeepCCS[M-2H]-165.42430932474
DeepCCS[M+Na]+140.11930932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+114.632859911
AllCCS[M+NH4]+124.332859911
AllCCS[M+Na]+125.632859911
AllCCS[M-H]-120.032859911
AllCCS[M+Na-2H]-123.132859911
AllCCS[M+HCOO]-126.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.6 minutes32390414
Predicted by Siyang on May 30, 202211.3401 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.63 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1559.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid409.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid140.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid269.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid89.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid368.2 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid512.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)152.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid820.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid320.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1029.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid271.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid312.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate561.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA361.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water162.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydro-3-methyl-2(3H)-furanoneCC1CCOC1=O1615.2Standard polar33892256
Dihydro-3-methyl-2(3H)-furanoneCC1CCOC1=O869.6Standard non polar33892256
Dihydro-3-methyl-2(3H)-furanoneCC1CCOC1=O991.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-3-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-32d95893e5488b32993e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-3-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-3-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0udi-2900000000-3bcae927eb729bd706332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-0udi-9500000000-72a8338f74e5142898d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-052f-9000000000-e606ab76e69e12b468112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-9000000000-f0ca563ddce844af16732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-052b-9000000000-972ee7517750c720bf9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0f79-9000000000-398ece2159773c30ab632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-9000000000-5289cc75fe7aae11de792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-00ke-9000000000-6b40b7e40a3ffa346c5a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0pb9-9000000000-299197d97fd1fa3fefcc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0zfs-9300000000-cc373a0562e93fd5acb82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-0a4i-9100000000-eb6ab83378ad724219392021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-3-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-0a4l-9000000000-c0112492dcbc56be6eba2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB013779
KNApSAcK IDC00054041
Chemspider ID88786
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound98323
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1218421
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.. .