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Showing metabocard for xi-3,5-Dimethyl-2(5H)-furanone (HMDB0039778)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:19:06 UTC
Update Date2023-02-21 17:27:07 UTC
HMDB IDHMDB0039778
Secondary Accession Numbers
  • HMDB39778
Metabolite Identification
Common Namexi-3,5-Dimethyl-2(5H)-furanone
Descriptionxi-3,5-Dimethyl-2(5H)-furanone belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. xi-3,5-Dimethyl-2(5H)-furanone has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make XI-3,5-dimethyl-2(5H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-3,5-Dimethyl-2(5H)-furanone.
Structure
Data?1677000427
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
    0.5678    1.1143    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
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)

HMDB0039778
     RDKit          3D
xi-3,5-Dimethyl-2(5H)-furanone
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4331   -0.3545    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.0687   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.7053   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.1478   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.2617    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.4728   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.4490   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    2.4483    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2498    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -1.4139   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    0.2330   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.7703   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0926   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    0.6193    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.9399    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.8358   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)


  Mrv0541 05061311242D          

  8  8  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
    0.5678    1.1143    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
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039778

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3

> <INCHI_KEY>
SAXRUMLUKZBSTO-UHFFFAOYSA-N

> <FORMULA>
C6H8O2

> <MOLECULAR_WEIGHT>
112.1265

> <EXACT_MASS>
112.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.524248925259524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dimethyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
1.3487411026666667

> <ALOGPS_LOGS>
-0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.130990444580586

> <JCHEM_PKA_STRONGEST_BASIC>
-6.871126830080329

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
30.023300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dimethyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)

HMDB0039778
     RDKit          3D
xi-3,5-Dimethyl-2(5H)-furanone
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.4331   -0.3545    0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    0.0687   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.7053   -0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088    0.1478   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3230   -0.2617    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.4728   -0.3435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.4490   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    2.4483    0.2099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6972   -0.2498    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093   -1.4139   -0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    0.2330   -0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362   -1.7703   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.0926   -1.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432    0.6193    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9533   -0.9399    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.8358   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  5 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    1    3    6                                                  
CONECT    5    2    3    8                                                  
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)

COMPND    HMDB0039778
HETATM    1  C1  UNL     1      -2.433  -0.354   0.224  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.020   0.069  -0.057  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.010  -0.705  -0.352  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.209   0.148  -0.549  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.323  -0.262   0.383  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.789   1.473  -0.344  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.559   1.449  -0.044  1.00  0.00           C  
HETATM    8  O2  UNL     1      -1.319   2.448   0.210  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.697  -0.250   1.283  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.509  -1.414  -0.055  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.149   0.233  -0.391  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.036  -1.770  -0.432  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.538   0.093  -1.629  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.843   0.619   0.819  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.953  -0.940   1.180  1.00  0.00           H  
HETATM   16  H8  UNL     1       3.058  -0.836  -0.245  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    7
CONECT    3    4   12
CONECT    4    5    6   13
CONECT    5   14   15   16
CONECT    6    7
CONECT    7    8    8
END
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SMILES for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)

CC1OC(=O)C(C)=C1
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INCHI for HMDB0039778 (xi-3,5-Dimethyl-2(5H)-furanone)

InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name3,5-dimethyl-2,5-dihydrofuran-2-one
Traditional Name3,5-dimethyl-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CC1OC(=O)C(C)=C1
InChI Identifier
InChI=1S/C6H8O2/c1-4-3-5(2)8-6(4)7/h3,5H,1-2H3
InChI KeySAXRUMLUKZBSTO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Lactone
  • 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 SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility38.6 g/LALOGPS
logP0.97ALOGPS
logP1.35ChemAxon
logS-0.46ALOGPS
pKa (Strongest Acidic)15.13ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.02 m³·mol⁻¹ChemAxon
Polarizability11.52 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]+124.06731661259
DarkChem[M-H]-120.17731661259
DeepCCS[M+H]+122.99230932474
DeepCCS[M-H]-119.26130932474
DeepCCS[M-2H]-156.44930932474
DeepCCS[M+Na]+131.66130932474
AllCCS[M+H]+122.732859911
AllCCS[M+H-H2O]+117.832859911
AllCCS[M+NH4]+127.332859911
AllCCS[M+Na]+128.632859911
AllCCS[M-H]-121.432859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-126.932859911

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. 3.66 minutes32390414
Predicted by Siyang on May 30, 202210.9711 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.04 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1454.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid369.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid103.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid231.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid49.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid299.1 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 Acid374.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)172.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid812.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid332.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid951.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid236.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid299.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate614.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA300.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water140.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
xi-3,5-Dimethyl-2(5H)-furanoneCC1OC(=O)C(C)=C11714.8Standard polar33892256
xi-3,5-Dimethyl-2(5H)-furanoneCC1OC(=O)C(C)=C1912.1Standard non polar33892256
xi-3,5-Dimethyl-2(5H)-furanoneCC1OC(=O)C(C)=C1993.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9000000000-c4c42bef784dc30da3382017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - xi-3,5-Dimethyl-2(5H)-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 - xi-3,5-Dimethyl-2(5H)-furanone 10V, Positive-QTOFsplash10-03di-2900000000-9dc93bc3558790bf2bba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 20V, Positive-QTOFsplash10-01ox-9300000000-6b6dd2c8824e065672d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 40V, Positive-QTOFsplash10-00kf-9000000000-df4b30211997e582a0792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 10V, Negative-QTOFsplash10-03di-4900000000-1acd6f08ae728952fdd32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 20V, Negative-QTOFsplash10-03xr-9800000000-f687a6900a470a6c97862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 40V, Negative-QTOFsplash10-014i-9000000000-e77b5473999d2377ff522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 10V, Negative-QTOFsplash10-03di-6900000000-2fd34b1d976e4e45bbae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 20V, Negative-QTOFsplash10-02t9-9300000000-a589ee781fcd0d0650db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 40V, Negative-QTOFsplash10-02ta-9000000000-c9c3a2192726d6ee515a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 10V, Positive-QTOFsplash10-02t9-9300000000-2d70c79a889cd22a63412021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 20V, Positive-QTOFsplash10-014l-9000000000-ca65160bd55f9652676c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - xi-3,5-Dimethyl-2(5H)-furanone 40V, Positive-QTOFsplash10-014l-9000000000-a0ff0422b9b994494f8f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 IDFDB019428
KNApSAcK IDNot Available
Chemspider ID281608
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound318158
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .