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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:22 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032357
Secondary Accession Numbers
  • HMDB32357
Metabolite Identification
Common NameN-Lactoyl ethanolamine phosphate
DescriptionN-Lactoyl ethanolamine phosphate belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine. Based on a literature review very few articles have been published on N-Lactoyl ethanolamine phosphate.
Structure
Data?1563862254
Synonyms
ValueSource
N-Lactoyl ethanolamine phosphoric acidGenerator
2-Hydroxy-N-[2-(phosphonooxy)ethyl]-propanamideHMDB
2-Hydroxy-N-[2-(phosphonooxy)ethyl]propanimidateHMDB
Chemical FormulaC5H12NO6P
Average Molecular Weight213.1256
Monoisotopic Molecular Weight213.040223633
IUPAC Name[2-(2-hydroxypropanamido)ethoxy]phosphonic acid
Traditional Name2-(2-hydroxypropanamido)ethoxyphosphonic acid
CAS Registry Number782498-03-7
SMILES
CC(O)C(=O)NCCOP(O)(O)=O
InChI Identifier
InChI=1S/C5H12NO6P/c1-4(7)5(8)6-2-3-12-13(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H2,9,10,11)
InChI KeyCKXSSEHWXMVQRZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphoethanolamines. Phosphoethanolamines are compounds containing a phosphate linked to the second carbon of an ethanolamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentPhosphoethanolamines
Alternative Parents
Substituents
  • Phosphoethanolamine
  • Monoalkyl phosphate
  • Alkyl phosphate
  • Carboxamide group
  • Secondary alcohol
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Alcohol
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.7 g/LALOGPS
logP-1.4ALOGPS
logP-1.9ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)1.53ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area116.09 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity42.72 m³·mol⁻¹ChemAxon
Polarizability18.11 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]+147.06431661259
DarkChem[M-H]-140.13831661259
DeepCCS[M+H]+136.0830932474
DeepCCS[M-H]-132.2530932474
DeepCCS[M-2H]-169.5130932474
DeepCCS[M+Na]+145.04930932474
AllCCS[M+H]+146.332859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+149.632859911
AllCCS[M+Na]+150.532859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-142.132859911
AllCCS[M+HCOO]-143.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Lactoyl ethanolamine phosphateCC(O)C(=O)NCCOP(O)(O)=O2879.0Standard polar33892256
N-Lactoyl ethanolamine phosphateCC(O)C(=O)NCCOP(O)(O)=O1709.6Standard non polar33892256
N-Lactoyl ethanolamine phosphateCC(O)C(=O)NCCOP(O)(O)=O1968.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Lactoyl ethanolamine phosphate,1TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O1915.3Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,1TMS,isomer #2CC(O)C(=O)NCCOP(=O)(O)O[Si](C)(C)C1924.4Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,1TMS,isomer #3CC(O)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C1923.2Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C1963.4Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C1877.5Standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #2CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C1961.8Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #2CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C1942.2Standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #3CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1960.4Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #3CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1869.2Standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #4CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1939.2Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #4CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1923.6Standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2008.1Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #1CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1963.6Standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #2CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1995.6Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #2CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1994.6Standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #3CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1991.2Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #3CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1997.5Standard non polar33892256
N-Lactoyl ethanolamine phosphate,4TMS,isomer #1CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2051.6Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,4TMS,isomer #1CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C2048.6Standard non polar33892256
N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O2154.7Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #2CC(O)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C2156.3Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #3CC(O)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C2163.6Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C2391.7Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C2315.2Standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C2430.5Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C2379.1Standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #3CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2410.5Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #3CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2298.2Standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #4CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2412.3Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #4CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2354.3Standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2637.8Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2506.0Standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2652.9Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #2CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2594.8Standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #3CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2663.2Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #3CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2579.9Standard non polar33892256
N-Lactoyl ethanolamine phosphate,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2872.6Semi standard non polar33892256
N-Lactoyl ethanolamine phosphate,4TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2732.6Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9400000000-c120e124f92063cf725f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (1 TMS) - 70eV, Positivesplash10-00kb-8900000000-3c46ee4e3c56aa4acb292017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate 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 phosphate 10V, Positive-QTOFsplash10-00kf-3910000000-5e86889f33c45513675e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Positive-QTOFsplash10-0006-9500000000-3dab7b9b32b944eec75a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Positive-QTOFsplash10-0006-9100000000-2a8deb77f9e3da316a982016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Negative-QTOFsplash10-03fr-9350000000-2ba59f5f773563c626c82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Negative-QTOFsplash10-004i-9100000000-bd973ae60d60e6cf83382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a23345a4f19cc2f63f1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Positive-QTOFsplash10-02ta-6940000000-71aba80e645bbdfa40c72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Positive-QTOFsplash10-0002-9100000000-0c7831482f41df5af6f62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Positive-QTOFsplash10-052e-9100000000-accf5230765d1ed3fefa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Negative-QTOFsplash10-01t9-9050000000-21ca5abe1201df48a0332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Negative-QTOFsplash10-004i-9000000000-054824ac07d70df389c42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 IDFDB009683
KNApSAcK IDNot Available
Chemspider ID9725045
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11550267
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .