Hmdb loader

Showing metabocard for Ethyl levulinate (HMDB0040433)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:58:30 UTC
Update Date2023-02-21 17:28:16 UTC
HMDB IDHMDB0040433
Secondary Accession Numbers
  • HMDB40433
Metabolite Identification
Common NameEthyl levulinate
DescriptionEthyl levulinate belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Ethyl levulinate is a sweet, berry, and floral tasting compound. Ethyl levulinate has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make ethyl levulinate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethyl levulinate.
Structure
Data?1677000496
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040433 (Ethyl levulinate)


  Mrv0541 05061311502D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040433 (Ethyl levulinate)

HMDB0040433
     RDKit          3D
Ethyl levulinate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5184    0.2701   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.2414    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.1199    1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.2894    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.9784   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.0801    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.5277   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.2597   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    0.7596   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -0.8640    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.5278   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.4736   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.1774   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.0690    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.3651    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.1795    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.3606    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -0.1337   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -1.6266   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.2576   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    1.0550   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.6244   -1.0758 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

3D SDF for HMDB0040433 (Ethyl levulinate)


  Mrv0541 05061311502D          

 10  9  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040433

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)CCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3

> <INCHI_KEY>
GMEONFUTDYJSNV-UHFFFAOYSA-N

> <FORMULA>
C7H12O3

> <MOLECULAR_WEIGHT>
144.1684

> <EXACT_MASS>
144.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.398990539156973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-oxopentanoate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.433844566

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.543002183073213

> <JCHEM_PKA_STRONGEST_BASIC>
-6.841609891237484

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
36.6058

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl levulinate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040433 (Ethyl levulinate)

HMDB0040433
     RDKit          3D
Ethyl levulinate
 22 21  0  0  0  0  0  0  0  0999 V2000
    3.5184    0.2701   -0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.2414    0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8210    0.1199    1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7368   -0.2894    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9897   -0.9784   -0.6909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.0801    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -0.5277   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.2597   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848    0.7596   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057   -0.8640    0.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.5278   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1911   -0.4736   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1608    1.1774   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.0690    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2161   -1.3651    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.1795    0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -0.3606    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2102   -0.1337   -1.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3370   -1.6266   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9464    0.2576   -1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6366    1.0550   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117    1.6244   -1.0758 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  9 20  1  0
  9 21  1  0
  9 22  1  0
M  END
Download

PDB for HMDB0040433 (Ethyl levulinate)

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      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1   10                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    2    4    8                                                  
CONECT    7    5    9   10                                                  
CONECT    8    6                                                            
CONECT    9    7                                                            
CONECT   10    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
Download

3D PDB for HMDB0040433 (Ethyl levulinate)

COMPND    HMDB0040433
HETATM    1  C1  UNL     1       3.518   0.270  -0.643  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.133  -0.241   0.711  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.821   0.120   1.098  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.737  -0.289   0.332  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.990  -0.978  -0.691  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.667   0.080   0.718  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.576  -0.528  -0.332  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.995  -0.260  -0.105  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.685   0.760  -0.931  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.606  -0.864   0.748  1.00  0.00           O  
HETATM   11  H1  UNL     1       2.668   0.528  -1.293  1.00  0.00           H  
HETATM   12  H2  UNL     1       4.191  -0.474  -1.138  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.161   1.177  -0.501  1.00  0.00           H  
HETATM   14  H4  UNL     1       3.855   0.069   1.496  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.216  -1.365   0.682  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.784   1.179   0.795  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.834  -0.361   1.728  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.210  -0.134  -1.317  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.337  -1.627  -0.340  1.00  0.00           H  
HETATM   20  H10 UNL     1      -3.946   0.258  -1.896  1.00  0.00           H  
HETATM   21  H11 UNL     1      -4.637   1.055  -0.453  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.012   1.624  -1.076  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   16   17
CONECT    7    8   18   19
CONECT    8    9   10   10
CONECT    9   20   21   22
END
Download

SMILES for HMDB0040433 (Ethyl levulinate)

CCOC(=O)CCC(C)=O
Download

INCHI for HMDB0040433 (Ethyl levulinate)

InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Ethyl levulinic acidGenerator
Ethyl 3-acetylpropionateHMDB
Ethyl 4-ketovalerateHMDB, MeSH
Ethyl 4-oxopentanoateHMDB, MeSH
Ethyl 4-oxovalerateHMDB
Ethyl acetylpropanoateHMDB, MeSH
Ethyl ketovalerateHMDB
Ethyl laevulinateHMDB
Ethyl levulateHMDB
FEMA 2442HMDB
Levulinic acid, ethyl esterHMDB
Pentanoic acid, 4-oxo-, ethyl esterHMDB
Ethyl 4-oxopentanoic acidGenerator
Ethyl levulinateMeSH
Chemical FormulaC7H12O3
Average Molecular Weight144.1684
Monoisotopic Molecular Weight144.07864425
IUPAC Nameethyl 4-oxopentanoate
Traditional Nameethyl levulinate
CAS Registry Number539-88-8
SMILES
CCOC(=O)CCC(C)=O
InChI Identifier
InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChI KeyGMEONFUTDYJSNV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassKeto acids and derivatives
Sub ClassGamma-keto acids and derivatives
Direct ParentGamma-keto acids and derivatives
Alternative Parents
Substituents
  • Gamma-keto acid
  • Fatty acid ester
  • Fatty acyl
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling Point93.00 to 94.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility45660 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.400 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility22.7 g/LALOGPS
logP0.38ALOGPS
logP0.43ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)17.54ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.61 m³·mol⁻¹ChemAxon
Polarizability15.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+131.46231661259
DarkChem[M-H]-129.26431661259
DeepCCS[M+H]+132.73730932474
DeepCCS[M-H]-130.20830932474
DeepCCS[M-2H]-166.71830932474
DeepCCS[M+Na]+141.60830932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+130.032859911
AllCCS[M+NH4]+137.832859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-133.532859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-138.532859911

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, 2022.3.8 minutes32390414
Predicted by Siyang on May 30, 202211.0501 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.75 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1647.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid361.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid130.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid211.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid90.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid377.1 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 Acid435.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)68.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid880.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid327.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1025.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid286.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid300.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate365.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA337.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water65.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl levulinateCCOC(=O)CCC(C)=O1771.2Standard polar33892256
Ethyl levulinateCCOC(=O)CCC(C)=O994.4Standard non polar33892256
Ethyl levulinateCCOC(=O)CCC(C)=O1081.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl levulinate,1TMS,isomer #1CCOC(=O)CC=C(C)O[Si](C)(C)C1278.1Semi standard non polar33892256
Ethyl levulinate,1TMS,isomer #1CCOC(=O)CC=C(C)O[Si](C)(C)C1221.0Standard non polar33892256
Ethyl levulinate,1TMS,isomer #2C=C(CCC(=O)OCC)O[Si](C)(C)C1237.3Semi standard non polar33892256
Ethyl levulinate,1TMS,isomer #2C=C(CCC(=O)OCC)O[Si](C)(C)C1234.3Standard non polar33892256
Ethyl levulinate,1TBDMS,isomer #1CCOC(=O)CC=C(C)O[Si](C)(C)C(C)(C)C1482.2Semi standard non polar33892256
Ethyl levulinate,1TBDMS,isomer #1CCOC(=O)CC=C(C)O[Si](C)(C)C(C)(C)C1442.3Standard non polar33892256
Ethyl levulinate,1TBDMS,isomer #2C=C(CCC(=O)OCC)O[Si](C)(C)C(C)(C)C1434.0Semi standard non polar33892256
Ethyl levulinate,1TBDMS,isomer #2C=C(CCC(=O)OCC)O[Si](C)(C)C(C)(C)C1432.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl levulinate EI-B (Non-derivatized)splash10-0097-9100000000-e17c4b8e6a264be465002017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl levulinate EI-B (Non-derivatized)splash10-002g-9100000000-58314b79e586dde6ec612017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl levulinate EI-B (Non-derivatized)splash10-0007-9300000000-a4475e8effea845911522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl levulinate EI-B (Non-derivatized)splash10-0097-9100000000-e17c4b8e6a264be465002018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl levulinate EI-B (Non-derivatized)splash10-002g-9100000000-58314b79e586dde6ec612018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl levulinate EI-B (Non-derivatized)splash10-0007-9300000000-a4475e8effea845911522018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl levulinate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-2e03e600798fe0d0267a2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl levulinate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl levulinate 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 - Ethyl levulinate 10V, Positive-QTOFsplash10-002b-3900000000-0ea35fa03edfeb06ce8b2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 20V, Positive-QTOFsplash10-000t-9400000000-7691a84859184726e3772016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 40V, Positive-QTOFsplash10-0kal-9000000000-c7f31a62338261696c0f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 10V, Negative-QTOFsplash10-0007-7900000000-24e10e783fc3d79e60412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 20V, Negative-QTOFsplash10-0002-9300000000-899dae367a08b4ae58d52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 40V, Negative-QTOFsplash10-0002-9000000000-ca99a895a8aa02feaf2b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 10V, Positive-QTOFsplash10-001j-9100000000-5093b0513913a9e4ad082021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 20V, Positive-QTOFsplash10-059w-9000000000-98ede138af8b98895ab82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 40V, Positive-QTOFsplash10-0007-9000000000-52239daafff2a41031db2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 10V, Negative-QTOFsplash10-0002-9000000000-ac0837bbe515e96a4ff52021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 20V, Negative-QTOFsplash10-002b-9000000000-2e348d3c5434ca1858d72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl levulinate 40V, Negative-QTOFsplash10-0a4l-9000000000-bed7ee6d306bf4a3d0492021-09-24Wishart 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 IDFDB020166
KNApSAcK IDNot Available
Chemspider ID13853514
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl levulinate
METLIN IDNot Available
PubChem Compound10883
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1024311
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.. .