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Showing metabocard for 5-Ethoxy-4,5-dihydro-2(3H)furanone (HMDB0031214)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:39 UTC
Update Date2023-02-21 17:20:04 UTC
HMDB IDHMDB0031214
Secondary Accession Numbers
  • HMDB31214
Metabolite Identification
Common Name5-Ethoxy-4,5-dihydro-2(3H)furanone
Description5-Ethoxy-4,5-dihydro-2(3H)furanone, also known as 4-ethoxy-4-hydroxybutyric acid g-lactone or 4-ethoxy-g-butyrolactone, 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. 5-Ethoxy-4,5-dihydro-2(3H)furanone is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on 5-Ethoxy-4,5-dihydro-2(3H)furanone.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

  Mrv0541 05061305482D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

HMDB0031214
     RDKit          3D
5-Ethoxy-4,5-dihydro-2(3H)furanone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3672    0.1139   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.6995    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.1767    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.2418    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    1.0630   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.5864   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.8413   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -1.6676   -1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.0567    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    0.1799   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    1.1185   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.3600   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -0.6863    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.7546    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.6729   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.5637    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    1.7398   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.6339   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.1585   -0.5979 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  1  0
  7  8  2  0
  7  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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3D SDF for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

  Mrv0541 05061305482D          

  9  9  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    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
    1.2352    0.6294    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
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031214

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3

> <INCHI_KEY>
RGFKJRWDZOGFEG-UHFFFAOYSA-N

> <FORMULA>
C6H10O3

> <MOLECULAR_WEIGHT>
130.1418

> <EXACT_MASS>
130.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.32467119825053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-ethoxyoxolan-2-one

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.5565603563333337

> <ALOGPS_LOGS>
0.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.318283824188246

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
30.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethoxyoxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

HMDB0031214
     RDKit          3D
5-Ethoxy-4,5-dihydro-2(3H)furanone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.3672    0.1139   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -0.6995    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.1767    1.4034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -0.2418    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    1.0630   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.5864   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2689   -0.8413   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348   -1.6676   -1.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -1.0567    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4761    0.1799   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    1.1185   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -0.3600   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -0.6863    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -1.7546    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766   -0.6729   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869    1.5637    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202    1.7398   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8923    0.6339   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072    1.1585   -0.5979 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  1  0
  7  8  2  0
  7  9  1  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0031214 (5-Ethoxy-4,5-dihydro-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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   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       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7    9                                                  
CONECT    6    4    8    9                                                  
CONECT    7    5                                                            
CONECT    8    2    6                                                       
CONECT    9    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

COMPND    HMDB0031214
HETATM    1  C1  UNL     1       2.367   0.114  -0.053  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.786  -0.700   1.060  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.545  -0.177   1.403  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.274  -0.242   0.311  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.945   1.063  -0.043  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.121   0.586  -0.872  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.269  -0.841  -0.504  1.00  0.00           C  
HETATM    8  O2  UNL     1      -3.035  -1.668  -1.095  1.00  0.00           O  
HETATM    9  O3  UNL     1      -1.424  -1.057   0.576  1.00  0.00           O  
HETATM   10  H1  UNL     1       3.476   0.180  -0.003  1.00  0.00           H  
HETATM   11  H2  UNL     1       1.902   1.118  -0.020  1.00  0.00           H  
HETATM   12  H3  UNL     1       2.136  -0.360  -1.012  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.485  -0.686   1.923  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.702  -1.755   0.700  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.177  -0.673  -0.600  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.287   1.564   0.895  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.320   1.740  -0.648  1.00  0.00           H  
HETATM   18  H9  UNL     1      -1.892   0.634  -1.968  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.007   1.158  -0.598  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    9   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8    8    9
END
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SMILES for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

CCOC1CCC(=O)O1
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INCHI for HMDB0031214 (5-Ethoxy-4,5-dihydro-2(3H)furanone)

InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Ethoxy-4-hydroxybutyric acid g-lactoneHMDB
4-Ethoxy-g-butyrolactoneHMDB
4-Ethoxy-laquo gammaraquo -butyrolactoneHMDB
5-Ethoxydihydro-2(3H)-furanoneHMDB
Laquo gammaraquo -ethoxybutyrolactoneHMDB
4-Ethoxy-γ-butyrolactoneHMDB
Chemical FormulaC6H10O3
Average Molecular Weight130.1418
Monoisotopic Molecular Weight130.062994186
IUPAC Name5-ethoxyoxolan-2-one
Traditional Name5-ethoxyoxolan-2-one
CAS Registry Number932-85-4
SMILES
CCOC1CCC(=O)O1
InChI Identifier
InChI=1S/C6H10O3/c1-2-8-6-4-3-5(7)9-6/h6H,2-4H2,1H3
InChI KeyRGFKJRWDZOGFEG-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
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point238.51 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility31370 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.457 (est)The Good Scents Company Information System
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 IDFDB003237
KNApSAcK IDNot Available
Chemspider ID316083
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound356063
PDB IDNot Available
ChEBI ID87307
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1627101
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.. .