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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:22 UTC

Update Date

2022-03-07 02:53:19 UTC

HMDB ID

HMDB0032357

Secondary Accession Numbers

HMDB32357

Metabolite Identification

Common Name

N-Lactoyl ethanolamine phosphate

Description

N-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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

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       6.160  -5.335   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0       6.930  -4.001   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0       5.596  -3.231   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.264  -4.771   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.597  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.931  -4.771   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.265  -4.001   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.598  -4.771   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.598  -6.311   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.932  -4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      14.932  -2.461   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.266  -4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.700  -2.667   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   13                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-Lactoyl ethanolamine phosphoric acid	Generator
2-Hydroxy-N-[2-(phosphonooxy)ethyl]-propanamide	HMDB
2-Hydroxy-N-[2-(phosphonooxy)ethyl]propanimidate	HMDB

Chemical Formula

C₅H₁₂NO₆P

Average Molecular Weight

213.1256

Monoisotopic Molecular Weight

213.040223633

IUPAC Name

[2-(2-hydroxypropanamido)ethoxy]phosphonic acid

Traditional Name

2-(2-hydroxypropanamido)ethoxyphosphonic acid

CAS Registry Number

782498-03-7

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 Key

CKXSSEHWXMVQRZ-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phosphoethanolamines

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0032357)
Cytoplasm (HMDB: HMDB0032357)

Source

Endogenous

Endogenous (HMDB: HMDB0032357)

Exogenous

Food

Food (HMDB: HMDB0032357)

Exogenous (HMDB: HMDB0032357)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.7 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.9	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	1.53	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	42.72 m³·mol⁻¹	ChemAxon
Polarizability	18.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	147.064	31661259
DarkChem	[M-H]-	140.138	31661259
DeepCCS	[M+H]+	136.08	30932474
DeepCCS	[M-H]-	132.25	30932474
DeepCCS	[M-2H]-	169.51	30932474
DeepCCS	[M+Na]+	145.049	30932474
AllCCS	[M+H]+	146.3	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	149.6	32859911
AllCCS	[M+Na]+	150.5	32859911
AllCCS	[M-H]-	140.7	32859911
AllCCS	[M+Na-2H]-	142.1	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	2.38 minutes	32390414
Predicted by Siyang on May 30, 2022	8.839 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	8.99 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	359.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	434.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	265.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	47.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	43.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	258.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	237.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	705.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	547.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	40.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	623.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	170.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	208.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	685.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	358.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	379.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Lactoyl ethanolamine phosphate	CC(O)C(=O)NCCOP(O)(O)=O	2879.0	Standard polar	33892256
N-Lactoyl ethanolamine phosphate	CC(O)C(=O)NCCOP(O)(O)=O	1709.6	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate	CC(O)C(=O)NCCOP(O)(O)=O	1968.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Lactoyl ethanolamine phosphate,1TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O	1915.3	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,1TMS,isomer #2	CC(O)C(=O)NCCOP(=O)(O)O[Si](C)(C)C	1924.4	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,1TMS,isomer #3	CC(O)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C	1923.2	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C	1963.4	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C	1877.5	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C	1961.8	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C	1942.2	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #3	CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1960.4	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #3	CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1869.2	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #4	CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	1939.2	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TMS,isomer #4	CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	1923.6	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	2008.1	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)NCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	1963.6	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	1995.6	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #2	CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	1994.6	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #3	CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1991.2	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TMS,isomer #3	CC(O)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1997.5	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,4TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2051.6	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,4TMS,isomer #1	CC(O[Si](C)(C)C)C(=O)N(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	2048.6	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O	2154.7	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #2	CC(O)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2156.3	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,1TBDMS,isomer #3	CC(O)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	2163.6	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2391.7	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #1	CC(O[Si](C)(C)C(C)(C)C)C(=O)NCCOP(=O)(O)O[Si](C)(C)C(C)(C)C	2315.2	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	2430.5	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #2	CC(O[Si](C)(C)C(C)(C)C)C(=O)N(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C	2379.1	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #3	CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2410.5	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #3	CC(O)C(=O)NCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2298.2	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #4	CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2412.3	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,2TBDMS,isomer #4	CC(O)C(=O)N(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2354.3	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #1	CC(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)C	2637.8	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #1	CC(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)C	2506.0	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #2	CC(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)C	2652.9	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #2	CC(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)C	2594.8	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #3	CC(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)C	2663.2	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,3TBDMS,isomer #3	CC(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)C	2579.9	Standard non polar	33892256
N-Lactoyl ethanolamine phosphate,4TBDMS,isomer #1	CC(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)C	2872.6	Semi standard non polar	33892256
N-Lactoyl ethanolamine phosphate,4TBDMS,isomer #1	CC(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)C	2732.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-9400000000-c120e124f92063cf725f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (1 TMS) - 70eV, Positive	splash10-00kb-8900000000-3c46ee4e3c56aa4acb29	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Lactoyl ethanolamine phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Positive-QTOF	splash10-00kf-3910000000-5e86889f33c45513675e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Positive-QTOF	splash10-0006-9500000000-3dab7b9b32b944eec75a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Positive-QTOF	splash10-0006-9100000000-2a8deb77f9e3da316a98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Negative-QTOF	splash10-03fr-9350000000-2ba59f5f773563c626c8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Negative-QTOF	splash10-004i-9100000000-bd973ae60d60e6cf8338	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a23345a4f19cc2f63f1a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Positive-QTOF	splash10-02ta-6940000000-71aba80e645bbdfa40c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Positive-QTOF	splash10-0002-9100000000-0c7831482f41df5af6f6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Positive-QTOF	splash10-052e-9100000000-accf5230765d1ed3fefa	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 10V, Negative-QTOF	splash10-01t9-9050000000-21ca5abe1201df48a033	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 20V, Negative-QTOF	splash10-004i-9000000000-054824ac07d70df389c4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Lactoyl ethanolamine phosphate 40V, Negative-QTOF	splash10-004i-9000000000-a5e502a2627af2048a1f	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009683

KNApSAcK ID

Not Available

Chemspider ID

9725045

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11550267

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for N-Lactoyl ethanolamine phosphate (HMDB0032357)

MOL for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

3D MOL for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

3D SDF for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

3D-SDF for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

PDB for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

3D PDB for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

SMILES for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

INCHI for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

Structure for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

3D Structure for HMDB0032357 (N-Lactoyl ethanolamine phosphate)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra