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Showing metabocard for 3-Methylbutyrolactone (HMDB0002167)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2006-05-22 14:17:39 UTC
Update Date2023-02-21 17:16:13 UTC
HMDB IDHMDB0002167
Secondary Accession Numbers
  • HMDB02167
Metabolite Identification
Common Name3-Methylbutyrolactone
Description3-Methylbutyrolactone 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. 3-Methylbutyrolactone has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and pulses. This could make 3-methylbutyrolactone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Methylbutyrolactone.
Structure
Data?1676999773
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002167 (3-Methylbutyrolactone)


  Mrv0541 02231219242D          

  7  7  0  0  0  0            999 V2000
   24.7459  -13.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1981  -13.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8484  -11.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3334  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784  -13.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1584  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4133  -13.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0002167 (3-Methylbutyrolactone)

HMDB0002167
     RDKit          3D
3-Methylbutyrolactone
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2324   -0.5401    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    0.0075   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.4013   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.2607    0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.1026    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.6627    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -0.7643   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.2980    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.2755    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -1.0755    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -0.0887   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    1.8758    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    2.0235   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.4811   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.8312   -0.5046 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  2  0
  5  7  1  0
  7  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
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0002167 (3-Methylbutyrolactone)


  Mrv0541 02231219242D          

  7  7  0  0  0  0            999 V2000
   24.7459  -13.9043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1981  -13.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8484  -11.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3334  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0784  -13.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1584  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4133  -13.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002167

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COC(=O)C1

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

> <INCHI_KEY>
ALZLTHLQMAFAPA-UHFFFAOYSA-N

> <FORMULA>
C5H8O2

> <MOLECULAR_WEIGHT>
100.1158

> <EXACT_MASS>
100.0524295

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.124309203738143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyloxolan-2-one

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.5145241320000001

> <ALOGPS_LOGS>
-0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.037214939155667

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
24.7797

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.04e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyldihydro-2(3H)-furanone

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0002167 (3-Methylbutyrolactone)

HMDB0002167
     RDKit          3D
3-Methylbutyrolactone
 15 15  0  0  0  0  0  0  0  0999 V2000
   -1.2324   -0.5401    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385    0.0075   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369    1.4013   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2802    1.2607    0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5486   -0.1026    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.6627    1.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832   -0.7643   -0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.2980    0.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6732    0.2755    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089   -1.0755    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1479   -0.0887   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392    1.8758    0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    2.0235   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3039   -0.4811   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -1.8312   -0.5046 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  2  0
  5  7  1  0
  7  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
  7 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0002167 (3-Methylbutyrolactone)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      46.192 -25.955   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      48.903 -25.526   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      44.517 -22.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      45.422 -23.585   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.946 -25.050   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.962 -23.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      47.438 -25.050   0.000  0.00  0.00           C+0
CONECT    1    5    7                                                       
CONECT    2    7                                                            
CONECT    3    4                                                            
CONECT    4    3    5    6                                                  
CONECT    5    1    4                                                       
CONECT    6    4    7                                                       
CONECT    7    1    2    6                                                  
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0002167 (3-Methylbutyrolactone)

COMPND    HMDB0002167
HETATM    1  C1  UNL     1      -1.232  -0.540   0.680  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.539   0.007  -0.552  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.037   1.401  -0.291  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.280   1.261   0.249  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.549  -0.103   0.451  1.00  0.00           C  
HETATM    6  O2  UNL     1       2.236  -0.663   1.315  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.783  -0.764  -0.665  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.971  -1.298   0.378  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.673   0.276   1.304  1.00  0.00           H  
HETATM   10  H3  UNL     1      -0.509  -1.076   1.357  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.148  -0.089  -1.458  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.639   1.876   0.517  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.059   2.024  -1.188  1.00  0.00           H  
HETATM   14  H7  UNL     1       1.304  -0.481  -1.593  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.656  -1.831  -0.505  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    7   11
CONECT    3    4   12   13
CONECT    4    5
CONECT    5    6    6    7
CONECT    7   14   15
END
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SMILES for HMDB0002167 (3-Methylbutyrolactone)

CC1COC(=O)C1
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INCHI for HMDB0002167 (3-Methylbutyrolactone)

InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-(-)-3-Methyl-gamma-butyrolactoneHMDB
(S)-Dihydro-4-methylfuran-2(3H)-oneHMDB
4-Methyldihydro-2(3H)-furanoneHMDB
Dihydro-4-methyl-2(3H)-furanoneHMDB
S-beta-Methyl-gamma-butyrolactoneHMDB
3-MethylbutyrolactoneMeSH
Chemical FormulaC5H8O2
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
IUPAC Name4-methyloxolan-2-one
Traditional Name4-methyldihydro-2(3H)-furanone
CAS Registry Number1679-49-8
SMILES
CC1COC(=O)C1
InChI Identifier
InChI=1S/C5H8O2/c1-4-2-5(6)7-3-4/h4H,2-3H2,1H3
InChI KeyALZLTHLQMAFAPA-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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point206.60 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility93810 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.270 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility90.4 g/LALOGPS
logP0.41ALOGPS
logP0.51ChemAxon
logS-0.04ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.78 m³·mol⁻¹ChemAxon
Polarizability10.12 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]+119.46431661259
DarkChem[M-H]-114.02731661259
DeepCCS[M+H]+125.83730932474
DeepCCS[M-H]-123.60630932474
DeepCCS[M-2H]-159.77230932474
DeepCCS[M+Na]+134.25630932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+114.632859911
AllCCS[M+NH4]+124.332859911
AllCCS[M+Na]+125.732859911
AllCCS[M-H]-121.232859911
AllCCS[M+Na-2H]-124.332859911
AllCCS[M+HCOO]-127.832859911

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, 2022.2.58 minutes32390414
Predicted by Siyang on May 30, 202211.8093 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.28 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1529.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid435.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid153.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid285.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid114.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid393.5 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 Acid504.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)153.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid878.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid325.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1055.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid307.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid320.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate551.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA393.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water143.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylbutyrolactoneCC1COC(=O)C11603.7Standard polar33892256
3-MethylbutyrolactoneCC1COC(=O)C1877.6Standard non polar33892256
3-MethylbutyrolactoneCC1COC(=O)C1989.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyrolactone GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-58410cb36bae72c387b52017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylbutyrolactone 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 - 3-Methylbutyrolactone 10V, Positive-QTOFsplash10-0udi-2900000000-cbed914de969814ff3c42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 20V, Positive-QTOFsplash10-0udi-7900000000-b0e9058c5e914d77d4582016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 40V, Positive-QTOFsplash10-0006-9000000000-d156f8d7d0cc8af00b182016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 10V, Negative-QTOFsplash10-0002-9000000000-c5bb10ac9ed8d20410d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 20V, Negative-QTOFsplash10-052b-9000000000-b2d9eccf9b6f6a53014d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 40V, Negative-QTOFsplash10-0ldl-9000000000-7b0c0f8ea50af862c4e92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 10V, Negative-QTOFsplash10-0002-9000000000-1f9b2c2d85b954222eba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 20V, Negative-QTOFsplash10-00kb-9000000000-ce019969ecb132ef24f62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 40V, Negative-QTOFsplash10-0006-9000000000-a02dcb9d5687e3fe73352021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 10V, Positive-QTOFsplash10-0udl-9600000000-1cf0e0a7c7b4fdc67c622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 20V, Positive-QTOFsplash10-052f-9000000000-ab2dbe9b6346118593582021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylbutyrolactone 40V, Positive-QTOFsplash10-000f-9000000000-e2ccc19d7bdaa09145492021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB016729
KNApSAcK IDNot Available
Chemspider ID88906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6521
PubChem Compound98451
PDB IDNot Available
ChEBI ID173338
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1416011
References
Synthesis ReferenceBeavers, William Anthony; Ignatchenko, Alexey Victorovitch. Process for preparing a- and b-methyl-g-butyrolactone and 3-methyltetrahydrofuran. Eur. Pat. Appl. (2004), 26 pp.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Truscott RJ, Malegan D, McCairns E, Burke D, Hick L, Sims P, Halpern B, Tanaka K, Sweetman L, Nyhan WL, Hammond J, Bumack C, Haan EA, Danks DM: New metabolites in isovaleric acidemia. Clin Chim Acta. 1981 Mar 5;110(2-3):187-203. [PubMed:6452974 ]
  2. Divry P, Vianey-Liaud C, Cotte J: Routine gas chromatographic/mass spectrometric analysis of urinary organic acids. Results over a three-year period. Biomed Environ Mass Spectrom. 1987 Nov;14(11):663-8. [PubMed:2962675 ]
  3. Burke DG, Halpern B, Malegan D, McCairns E, Danks D, Schlesinger P, Wilken B: Profiles of urinary volatiles from metabolic disorders characterized by unusual odors. Clin Chem. 1983 Oct;29(10):1834-8. [PubMed:6616835 ]