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Showing metabocard for Ethyl lactate (HMDB0040735)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:18:42 UTC
Update Date2023-02-21 17:28:28 UTC
HMDB IDHMDB0040735
Secondary Accession Numbers
  • HMDB40735
Metabolite Identification
Common NameEthyl lactate
DescriptionEthyl lactate, also known as ethyl 2-hydroxypropanoate, is the ethyl ester obtained of 2-hydroxypropanoic acid. It is a secondary alcohol, a lactate ester and an ethyl ester. It derives from a 2-hydroxypropanoic acid. It is an organic compound with the formula CH3CH(OH)CO2CH2CH3. Ethyl lactate is found naturally in small quantities in a wide variety of foods including wine, chicken, and various fruits. The odor of ethyl lactate when dilute is mild, buttery, creamy, with hints of fruit and coconut. It is also found in cabbage, peas, vinegar, bread, roasted chicken, butter, blackberry, pineapple, raspberry and various wines and spirits. This compound is considered biodegradable and can be used as a water-rinsable degreaser. he odor of ethyl lactate when dilute is mild, buttery, creamy, with hints of fruit and coconut. Ethyl lactate is produced from biological sources, and can be either the levo (S) form or dextro (R) form, depending on the organism that is the source of the lactic acid. Most biologically sourced ethyl lactate is ethyl (−)-L-lactate (ethyl (S)-lactate). Ethyl lactate is also produced industrially from petrochemical stocks, and this ethyl lactate consists of the racemic mixture of levo and dextro forms. Because both enantiomers are found in nature, and because ethyl lactate is easily biodegradable, it is considered to be a "green solvent". Ethyl lactate and its aqueous solutions are used as sustainable media for organic synthesis. Due to its relatively low toxicity, ethyl lactate is used commonly in pharmaceutical preparations, food additives, and fragrances. Ethyl lactate is also used as solvent for nitrocellulose, cellulose acetate, and cellulose ethers.
Structure
Data?1677000508
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040735 (Ethyl lactate)


  Mrv1652305271900112D          

  8  7  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
    2.1434    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
    1.4289    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
    1.4289   -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
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040735 (Ethyl lactate)

HMDB0040735
     RDKit          3D
Ethyl lactate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.6906    0.2174    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -0.9591   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.8021    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.2579   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.0313   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.5209    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.6511   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.6327   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.5720    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.0498   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.1725    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.1176   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.8639    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7195    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.4112   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.5399   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.9070    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.4229   -0.0940 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
Download

3D SDF for HMDB0040735 (Ethyl lactate)


  Mrv1652305271900112D          

  8  7  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
    2.1434    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
    1.4289    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
    1.4289   -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
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040735

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3

> <INCHI_KEY>
LZCLXQDLBQLTDK-UHFFFAOYSA-N

> <FORMULA>
C5H10O3

> <MOLECULAR_WEIGHT>
118.1311

> <EXACT_MASS>
118.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
12.136744777224816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-hydroxypropanoate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.0308724926666668

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.999510723529554

> <JCHEM_PKA_STRONGEST_BASIC>
-3.673814009528174

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
28.3575

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl lactate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0040735 (Ethyl lactate)

HMDB0040735
     RDKit          3D
Ethyl lactate
 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.6906    0.2174    0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071   -0.9591   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -0.8021    0.3730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516    0.2579   -0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3135    1.0313   -0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.5209    0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.6511   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1421    1.6327   -0.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    0.5720    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003    1.0498   -0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501   -0.1725    0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987   -1.1176   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -1.8639    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543    0.7195    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.4112   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9860   -1.5399   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316   -0.9070    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    2.4229   -0.0940 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
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
M  END
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PDB for HMDB0040735 (Ethyl lactate)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    8                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4    7    8                                                  
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0040735 (Ethyl lactate)

COMPND    HMDB0040735
HETATM    1  C1  UNL     1      -2.691   0.217   0.284  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.807  -0.959  -0.050  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.483  -0.802   0.373  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.252   0.258  -0.118  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.313   1.031  -0.925  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.654   0.521   0.258  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.560  -0.651  -0.059  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.142   1.633  -0.373  1.00  0.00           O  
HETATM    9  H1  UNL     1      -2.560   0.572   1.323  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.600   1.050  -0.441  1.00  0.00           H  
HETATM   11  H3  UNL     1      -3.750  -0.173   0.234  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.899  -1.118  -1.157  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.225  -1.864   0.445  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.654   0.720   1.362  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.298  -0.411  -0.859  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.986  -1.540  -0.399  1.00  0.00           H  
HETATM   17  H9  UNL     1       3.132  -0.907   0.857  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.650   2.423  -0.094  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18
END
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SMILES for HMDB0040735 (Ethyl lactate)

CCOC(=O)C(C)O
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INCHI for HMDB0040735 (Ethyl lactate)

InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ethyl lactic acidGenerator
(+-)-Ethyl 2-hydroxypropanoateHMDB
(+-)-Ethyl 2-hydroxypropionateHMDB
2-Hydroxypropanoic acid ethyl esterHMDB
ActylolHMDB
AcytolHMDB
Ethyl alpha-hydroxypropionateHMDB
Ethyl ester OF lactic acidHMDB
EusolvanHMDB
FEMA 2440HMDB
Lactic acid, ethyl esterHMDB
SolactolHMDB
Ethyl lactateChEBI
Ethyl 2-hydroxypropanoic acidGenerator
Ethyl lactate, (R)-isomerMeSH
Ethyl lactate, (S)-isomerMeSH
Chemical FormulaC5H10O3
Average Molecular Weight118.1311
Monoisotopic Molecular Weight118.062994186
IUPAC Nameethyl 2-hydroxypropanoate
Traditional Nameethyl lactate
CAS Registry Number97-64-3
SMILES
CCOC(=O)C(C)O
InChI Identifier
InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3
InChI KeyLZCLXQDLBQLTDK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Secondary alcohol
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point-26.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point154.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 20 °CNot Available
LogP-0.039 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility352 g/LALOGPS
logP0.17ALOGPS
logP0.031ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)13ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity28.36 m³·mol⁻¹ChemAxon
Polarizability12.14 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]+125.61831661259
DarkChem[M-H]-119.10131661259
DeepCCS[M+H]+127.67330932474
DeepCCS[M-H]-125.49530932474
DeepCCS[M-2H]-161.6630932474
DeepCCS[M+Na]+136.26230932474
AllCCS[M+H]+130.132859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.032859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-127.232859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-134.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl lactateCCOC(=O)C(C)O1351.5Standard polar33892256
Ethyl lactateCCOC(=O)C(C)O848.4Standard non polar33892256
Ethyl lactateCCOC(=O)C(C)O861.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl lactate,1TMS,isomer #1CCOC(=O)C(C)O[Si](C)(C)C1012.7Semi standard non polar33892256
Ethyl lactate,1TBDMS,isomer #1CCOC(=O)C(C)O[Si](C)(C)C(C)(C)C1197.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl lactate EI-B (Non-derivatized)splash10-0002-9000000000-8c06a8c923c7c832f7782017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl lactate EI-B (Non-derivatized)splash10-0002-9000000000-c67249e8726ec52e2a652017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl lactate EI-B (Non-derivatized)splash10-0002-9000000000-ed88c07bf74cec56cc262017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl lactate EI-B (Non-derivatized)splash10-0002-9000000000-8c06a8c923c7c832f7782018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl lactate EI-B (Non-derivatized)splash10-0002-9000000000-c67249e8726ec52e2a652018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl lactate EI-B (Non-derivatized)splash10-0002-9000000000-ed88c07bf74cec56cc262018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl lactate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-e27685e8e0c21df9e4ca2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl lactate GC-MS (1 TMS) - 70eV, Positivesplash10-014i-8900000000-07a4e1392fa45154c62d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl lactate 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 lactate 10V, Positive-QTOFsplash10-014i-4900000000-ef16a2e55eba976203302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 20V, Positive-QTOFsplash10-0g4i-9400000000-e437e44801014787b7182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 40V, Positive-QTOFsplash10-0adj-9000000000-e1cf76a9b5e3ea7f98492016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 10V, Negative-QTOFsplash10-01b9-6900000000-412e8c25a3c5d916a2302016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 20V, Negative-QTOFsplash10-00di-9200000000-c7068ba02b18fe30c5122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 40V, Negative-QTOFsplash10-00di-9000000000-70f520a3519e13304bb92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 10V, Positive-QTOFsplash10-052b-9100000000-5095141ff87eec00e5172021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 20V, Positive-QTOFsplash10-0002-9000000000-86db2920120197e4007b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 40V, Positive-QTOFsplash10-0002-9000000000-a9225243484008fa7a122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 10V, Negative-QTOFsplash10-00di-9100000000-3d3c7b03e6b2ba1b22502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 20V, Negative-QTOFsplash10-00di-9000000000-6a17c1e9a23bd645bcfa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl lactate 40V, Negative-QTOFsplash10-0007-9000000000-5e0a89d0f134f5a895032021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-18Wishart 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+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 IDFDB020545
KNApSAcK IDC00050450
Chemspider ID13837423
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl lactate
METLIN IDNot Available
PubChem Compound7344
PDB IDNot Available
ChEBI ID78321
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1032431
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.. .