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Showing metabocard for N-Lactoyl ethanolamine (HMDB0032356)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:21 UTC
Update Date2023-02-21 17:21:59 UTC
HMDB IDHMDB0032356
Secondary Accession Numbers
  • HMDB32356
Metabolite Identification
Common NameN-Lactoyl ethanolamine
DescriptionN-Lactoyl ethanolamine belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine. Based on a literature review very few articles have been published on N-Lactoyl ethanolamine.
Structure
Data?1677000119
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032356 (N-Lactoyl ethanolamine)


  Mrv0541 02241220492D          

  9  8  0  0  0  0            999 V2000
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032356 (N-Lactoyl ethanolamine)

HMDB0032356
     RDKit          3D
N-Lactoyl ethanolamine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.4549    1.2081    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.2528    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.7297   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.2720    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.1193    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.7499   -0.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.7984   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.5953    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.5465    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    1.6812    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.7027   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    1.2720    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -0.7840    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.7185   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.0917   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.4171    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.2903   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    1.1852   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    1.1354    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.3413    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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3D SDF for HMDB0032356 (N-Lactoyl ethanolamine)


  Mrv0541 02241220492D          

  9  8  0  0  0  0            999 V2000
    4.6184   -2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032356

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)C(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)

> <INCHI_KEY>
RZCHTMXTKQHYDT-UHFFFAOYSA-N

> <FORMULA>
C5H11NO3

> <MOLECULAR_WEIGHT>
133.1457

> <EXACT_MASS>
133.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.425303670055275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-N-(2-hydroxyethyl)propanamide

> <ALOGPS_LOGP>
-1.48

> <JCHEM_LOGP>
-1.7451980779999998

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.401194634254715

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.470225929192733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.543656392677504

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
31.851

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-hydroxyethyl)lactamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0032356 (N-Lactoyl ethanolamine)

HMDB0032356
     RDKit          3D
N-Lactoyl ethanolamine
 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.4549    1.2081    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0480   -0.2528    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280   -0.7297   -1.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -0.2720    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.1193    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.7499   -0.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.7984   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348    0.5953    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012    0.5465    0.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    1.6812    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921    1.7027   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    1.2720    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937   -0.7840    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -1.7185   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -1.0917   -1.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9663   -1.4171    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -1.2903   -1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    1.1852   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617    1.1354    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671   -0.3413    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  9 20  1  0
M  END
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PDB for HMDB0032356 (N-Lactoyl ethanolamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.621  -3.437   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.287  -2.667   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.954  -3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.955  -2.667   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.955  -1.127   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      11.288  -3.437   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0032356 (N-Lactoyl ethanolamine)

COMPND    HMDB0032356
HETATM    1  C1  UNL     1      -2.455   1.208   0.059  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.048  -0.253   0.049  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.228  -0.730  -1.226  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.592  -0.272   0.444  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.221   0.119   1.559  1.00  0.00           O  
HETATM    6  N1  UNL     1       0.328  -0.750  -0.497  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.733  -0.798  -0.207  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.235   0.595   0.053  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.601   0.546   0.334  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.000   1.681   0.935  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.992   1.703  -0.838  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.552   1.272   0.012  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.594  -0.784   0.831  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.302  -1.718  -1.269  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.016  -1.092  -1.455  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.966  -1.417   0.688  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.313  -1.290  -1.040  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.162   1.185  -0.909  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.662   1.135   0.796  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.967  -0.341   0.155  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14
CONECT    4    5    5    6
CONECT    6    7   15
CONECT    7    8   16   17
CONECT    8    9   18   19
CONECT    9   20
END
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SMILES for HMDB0032356 (N-Lactoyl ethanolamine)

CC(O)C(=O)NCCO
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INCHI for HMDB0032356 (N-Lactoyl ethanolamine)

InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(+-)-Propanamide, 2-hydroxy-N-(2-hydroxyethyl)HMDB
Lactic acid monoethanolamideHMDB
N-(2-Hydroxyethyl)-lactamideHMDB
N-(2-Hydroxyethyl)lactamideHMDB
N-(beta-Hydroxyethyl)-2-hydroxypropionamideHMDB
1-Hydroxyethane-1-(2'- hydroxyethyl)carbonamideHMDB
2-Hydroxy-N-(2-hydroxyethyl)propanimidateHMDB
Chemical FormulaC5H11NO3
Average Molecular Weight133.1457
Monoisotopic Molecular Weight133.073893223
IUPAC Name2-hydroxy-N-(2-hydroxyethyl)propanamide
Traditional NameN-(2-hydroxyethyl)lactamide
CAS Registry Number5422-34-4
SMILES
CC(O)C(=O)NCCO
InChI Identifier
InChI=1S/C5H11NO3/c1-4(8)5(9)6-2-3-7/h4,7-8H,2-3H2,1H3,(H,6,9)
InChI KeyRZCHTMXTKQHYDT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentN-acylethanolamines
Alternative Parents
Substituents
  • N-acylethanolamine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point380.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-1.268 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility251 g/LALOGPS
logP-1.5ALOGPS
logP-1.7ChemAxon
logS0.27ALOGPS
pKa (Strongest Acidic)13.47ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.56 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.85 m³·mol⁻¹ChemAxon
Polarizability13.43 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]+128.38831661259
DarkChem[M-H]-123.59531661259
DeepCCS[M+H]+129.88330932474
DeepCCS[M-H]-127.40130932474
DeepCCS[M-2H]-163.6630932474
DeepCCS[M+Na]+138.69530932474
AllCCS[M+H]+131.632859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.532859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-130.032859911
AllCCS[M+HCOO]-133.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Lactoyl ethanolamineCC(O)C(=O)NCCO2422.3Standard polar33892256
N-Lactoyl ethanolamineCC(O)C(=O)NCCO1380.0Standard non polar33892256
N-Lactoyl ethanolamineCC(O)C(=O)NCCO1359.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Lactoyl ethanolamine,1TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCO1378.4Semi standard non polar33892256
N-Lactoyl ethanolamine,1TMS,isomer #2CC(O)C(=O)NCCO[Si](C)(C)C1383.0Semi standard non polar33892256
N-Lactoyl ethanolamine,1TMS,isomer #3CC(O)C(=O)N(CCO)[Si](C)(C)C1367.9Semi standard non polar33892256
N-Lactoyl ethanolamine,2TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCO[Si](C)(C)C1483.2Semi standard non polar33892256
N-Lactoyl ethanolamine,2TMS,isomer #2CC(O[Si](C)(C)C)C(=O)N(CCO)[Si](C)(C)C1429.0Semi standard non polar33892256
N-Lactoyl ethanolamine,2TMS,isomer #3CC(O)C(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C1447.1Semi standard non polar33892256
N-Lactoyl ethanolamine,3TMS,isomer #1CC(O[Si](C)(C)C)C(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C1520.8Semi standard non polar33892256
N-Lactoyl ethanolamine,3TMS,isomer #1CC(O[Si](C)(C)C)C(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C1538.0Standard non polar33892256
N-Lactoyl ethanolamine,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCO1623.3Semi standard non polar33892256
N-Lactoyl ethanolamine,1TBDMS,isomer #2CC(O)C(=O)NCCO[Si](C)(C)C(C)(C)C1628.8Semi standard non polar33892256
N-Lactoyl ethanolamine,1TBDMS,isomer #3CC(O)C(=O)N(CCO)[Si](C)(C)C(C)(C)C1577.8Semi standard non polar33892256
N-Lactoyl ethanolamine,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCO[Si](C)(C)C(C)(C)C1914.9Semi standard non polar33892256
N-Lactoyl ethanolamine,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO)[Si](C)(C)C(C)(C)C1870.5Semi standard non polar33892256
N-Lactoyl ethanolamine,2TBDMS,isomer #3CC(O)C(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1891.8Semi standard non polar33892256
N-Lactoyl ethanolamine,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2176.4Semi standard non polar33892256
N-Lactoyl ethanolamine,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2169.0Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9000000000-b3dbc4aaf203efccd19d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine GC-MS (2 TMS) - 70eV, Positivesplash10-014i-2910000000-6350e631cdfd8659980b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine 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 - N-Lactoyl ethanolamine 10V, Positive-QTOFsplash10-03di-9300000000-380099543b14a0549c9c2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 20V, Positive-QTOFsplash10-03di-9100000000-916633c733bd390ae2cc2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 40V, Positive-QTOFsplash10-0006-9000000000-1068a39731b50e335d3a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 10V, Negative-QTOFsplash10-001i-5900000000-2c60f4080f2559578d4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 20V, Negative-QTOFsplash10-03di-9400000000-383300519fe0c8bb1da82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 40V, Negative-QTOFsplash10-00dl-9000000000-5816421dde4ddaa12e2d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 10V, Positive-QTOFsplash10-0002-9300000000-dde17f1c161ecac7a35c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 20V, Positive-QTOFsplash10-0002-9000000000-d9e9a6f50c598af911962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 40V, Positive-QTOFsplash10-006w-9000000000-286e6b1cf70f9a225ec72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 10V, Negative-QTOFsplash10-001r-6900000000-72940009a13a655f2aa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 20V, Negative-QTOFsplash10-0006-9000000000-caf92b1a2274ed172ea82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine 40V, Negative-QTOFsplash10-0006-9000000000-74421c0160e054f9c8522021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB009682
KNApSAcK IDNot Available
Chemspider ID86153
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound95457
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1128381
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .