Hmdb loader

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

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Data?1677000004
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

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
Download

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

CCOC1CCC(=O)O1
Download

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
Download
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
PropertyValueSource
Water Solubility133 g/LALOGPS
logP0.35ALOGPS
logP0.56ChemAxon
logS0.01ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity30.95 m³·mol⁻¹ChemAxon
Polarizability13.32 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]+127.17231661259
DarkChem[M-H]-121.55831661259
DeepCCS[M+H]+130.56230932474
DeepCCS[M-H]-128.3330932474
DeepCCS[M-2H]-164.51630932474
DeepCCS[M+Na]+138.99530932474
AllCCS[M+H]+128.332859911
AllCCS[M+H-H2O]+123.632859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.832859911
AllCCS[M-H]-128.032859911
AllCCS[M+Na-2H]-130.232859911
AllCCS[M+HCOO]-132.632859911

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. 3.57 minutes32390414
Predicted by Siyang on May 30, 202212.0667 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.45 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1631.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid420.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid149.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid268.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid126.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid406.4 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 Acid541.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)112.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1006.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid323.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1075.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid307.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid315.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate473.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA432.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water82.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethoxy-4,5-dihydro-2(3H)furanoneCCOC1CCC(=O)O11758.7Standard polar33892256
5-Ethoxy-4,5-dihydro-2(3H)furanoneCCOC1CCC(=O)O11068.6Standard non polar33892256
5-Ethoxy-4,5-dihydro-2(3H)furanoneCCOC1CCC(=O)O11068.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-004r-9000000000-035e8e302ffefe9e22e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethoxy-4,5-dihydro-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 - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Positive-QTOFsplash10-001i-4900000000-03530927137b9029da0e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Positive-QTOFsplash10-000b-9100000000-78a4905d0f2724a8f5d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Positive-QTOFsplash10-0a73-9000000000-1eb9f15614cb8a3c4e692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Negative-QTOFsplash10-004i-7900000000-3cb113b723ed1954798f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Negative-QTOFsplash10-0569-9300000000-9c095e2a002a66f911942016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Negative-QTOFsplash10-0a4l-9000000000-3b62311a82c729ae946e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Negative-QTOFsplash10-0f89-9500000000-6cf8486ce38137492fdb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Negative-QTOFsplash10-053u-9000000000-026adbaebdb4d0ae437c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Negative-QTOFsplash10-0a4l-9000000000-274aa86134cc018c6a912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 10V, Positive-QTOFsplash10-000i-9000000000-ef314f8d01345d08f65e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 20V, Positive-QTOFsplash10-000f-9000000000-377dcb518f0c7d65aefe2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethoxy-4,5-dihydro-2(3H)furanone 40V, Positive-QTOFsplash10-052o-9000000000-14ba7418946a49c9c7762021-09-24Wishart 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 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.. .