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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
Predicted Chromatographic Properties
Spectra
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.. .