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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-09-22 18:34:27 UTC

HMDB ID

HMDB0059660

Secondary Accession Numbers

HMDB59660

Metabolite Identification

Common Name

sn-glycero-3-Phosphoethanolamine

Description

sn-glycero-3-Phosphoethanolamine belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms. sn-glycero-3-Phosphoethanolamine is a very strong basic compound (based on its pKa).

Structure

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


  Mrv0541 02231216582D          

 13 12  0  0  1  0            999 V2000
    2.2836    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.5539    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059660

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCO[P@@](O)(=O)OC[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1

> <INCHI_KEY>
JZNWSCPGTDBMEW-YFKPBYRVSA-N

> <FORMULA>
C5H14NO6P

> <MOLECULAR_WEIGHT>
215.1415

> <EXACT_MASS>
215.055873697

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.88344167315862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-dihydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
-2.31

> <JCHEM_LOGP>
-3.3911924765119976

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.641343579378521

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690882900003905

> <JCHEM_PKA_STRONGEST_BASIC>
9.999830157645516

> <JCHEM_POLAR_SURFACE_AREA>
122.24000000000002

> <JCHEM_REFRACTIVITY>
43.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2S)-2,3-dihydroxypropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0       4.263   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       5.596   3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.264   3.231   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       9.597   4.001   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0      10.367   2.667   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       8.827   5.335   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.931   4.771   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0059660
HETATM    1  N1  UNL     1       5.315   0.571  -0.212  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.936   0.993  -0.221  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.983  -0.112   0.184  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.706   0.400   0.140  1.00  0.00           O  
HETATM    5  P1  UNL     1       0.526  -0.722   0.569  1.00  0.00           P  
HETATM    6  O2  UNL     1       0.145  -0.616   2.025  1.00  0.00           O  
HETATM    7  O3  UNL     1       1.028  -2.305   0.263  1.00  0.00           O  
HETATM    8  O4  UNL     1      -0.844  -0.404  -0.371  1.00  0.00           O  
HETATM    9  C3  UNL     1      -1.973  -0.527   0.413  1.00  0.00           C  
HETATM   10  C4  UNL     1      -3.230  -0.256  -0.364  1.00  0.00           C  
HETATM   11  O5  UNL     1      -4.303  -0.413   0.544  1.00  0.00           O  
HETATM   12  C5  UNL     1      -3.307   1.153  -0.875  1.00  0.00           C  
HETATM   13  O6  UNL     1      -4.546   1.302  -1.502  1.00  0.00           O  
HETATM   14  H1  UNL     1       5.572   0.316   0.765  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.388  -0.279  -0.819  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.681   1.234  -1.292  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.737   1.857   0.421  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.248  -0.585   1.131  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.053  -0.899  -0.615  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.250  -2.820  -0.069  1.00  0.00           H  
HETATM   21  H8  UNL     1      -1.903   0.094   1.310  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.024  -1.597   0.740  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.332  -0.970  -1.199  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.150   0.269   1.239  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.540   1.352  -1.650  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.184   1.874  -0.051  1.00  0.00           H  
HETATM   27  H14 UNL     1      -5.232   1.091  -0.828  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6    6    7    8
CONECT    7   20
CONECT    8    9
CONECT    9   10   21   22
CONECT   10   11   12   23
CONECT   11   24
CONECT   12   13   25   26
CONECT   13   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Glycerophosphoethanolamine	ChEBI
Glycerylphosphorylethanolamine	HMDB
Glycerophosphorylethanolamine	HMDB
sn-Glycerol-3-phosphoethanolamine	HMDB

Chemical Formula

C₅H₁₄NO₆P

Average Molecular Weight

215.1415

Monoisotopic Molecular Weight

215.055873697

IUPAC Name

(2-aminoethoxy)[(2S)-2,3-dihydroxypropoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2S)-2,3-dihydroxypropoxyphosphinic acid

CAS Registry Number

Not Available

SMILES

NCCO[P@@](O)(=O)OC[C@@H](O)CO

InChI Identifier

InChI=1S/C5H14NO6P/c6-1-2-11-13(9,10)12-4-5(8)3-7/h5,7-8H,1-4,6H2,(H,9,10)/t5-/m0/s1

InChI Key

JZNWSCPGTDBMEW-YFKPBYRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophosphoethanolamines. These are glycerolipids characterized by an ethanolamine ester of glycerophosphoric acid. As is the case with diacylglycerols, glycerophosphoethanolamines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Glycerophosphoethanolamines

Alternative Parents

Substituents

Sn-glycero-3-phosphoethanolamine
Phosphoethanolamine
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Secondary alcohol
1,2-diol
Primary amine
Primary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic nitrogen compound
Amine
Organopnictogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycerophosphatidylethanolamine (CHEBI:16929 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	138.955	30932474

Predicted Molecular Properties

Property	Value	Source
Water Solubility	36.5 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.4	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	122.24 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	43.82 m³·mol⁻¹	ChemAxon
Polarizability	18.88 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]+	149.088	31661259
DarkChem	[M-H]-	145.309	31661259
DeepCCS	[M+H]+	141.49	30932474
DeepCCS	[M-H]-	139.094	30932474
DeepCCS	[M-2H]-	172.643	30932474
DeepCCS	[M+Na]+	147.486	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	142.5	32859911
AllCCS	[M+NH4]+	149.2	32859911
AllCCS	[M+Na]+	150.1	32859911
AllCCS	[M-H]-	142.4	32859911
AllCCS	[M+Na-2H]-	143.8	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
sn-glycero-3-Phosphoethanolamine,1TMS,isomer #1	C[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN	1918.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,1TMS,isomer #2	C[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN	1911.9	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,1TMS,isomer #3	C[Si](C)(C)O[P@@](=O)(OCCN)OC[C@@H](O)CO	1927.6	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,1TMS,isomer #4	C[Si](C)(C)NCCO[P@](=O)(O)OC[C@@H](O)CO	2011.7	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN)O[Si](C)(C)C	1964.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #2	C[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN)O[Si](C)(C)C	1950.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #3	C[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO)O[Si](C)(C)C	2009.7	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #4	C[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN)O[Si](C)(C)C	1961.2	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #5	C[Si](C)(C)NCCO[P@](=O)(O)OC[C@@H](O)CO[Si](C)(C)C	2015.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #6	C[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO)O[Si](C)(C)C	2036.6	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TMS,isomer #7	C[Si](C)(C)N(CCO[P@](=O)(O)OC[C@@H](O)CO)[Si](C)(C)C	2172.8	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	1982.2	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	1943.9	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C	2691.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #2	C[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2027.3	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #2	C[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2090.7	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #2	C[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C	2774.0	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #3	C[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2050.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #3	C[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2106.9	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #3	C[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO)O[Si](C)(C)C)O[Si](C)(C)C	2411.9	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	2167.9	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	2167.8	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #4	C[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	2858.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #5	C[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	2055.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #5	C[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	2087.2	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #5	C[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO[Si](C)(C)C)O[Si](C)(C)C	2380.9	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	2175.4	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	2180.4	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #6	C[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	2822.3	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #7	C[Si](C)(C)O[P@@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OC[C@@H](O)CO	2195.8	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #7	C[Si](C)(C)O[P@@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OC[C@@H](O)CO	2152.5	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TMS,isomer #7	C[Si](C)(C)O[P@@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)OC[C@@H](O)CO	2532.5	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #1	C[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2059.4	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #1	C[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2120.8	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #1	C[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2237.5	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2197.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2202.4	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #2	C[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2589.5	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #3	C[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2215.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #3	C[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2216.7	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #3	C[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2331.4	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #4	C[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2221.2	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #4	C[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2203.2	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TMS,isomer #4	C[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2308.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2235.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2216.2	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,5TMS,isomer #1	C[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2209.4	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN	2140.4	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN	2141.0	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[P@@](=O)(OCCN)OC[C@@H](O)CO	2164.0	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NCCO[P@](=O)(O)OC[C@@H](O)CO	2230.4	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN)O[Si](C)(C)C(C)(C)C	2373.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C	2364.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO)O[Si](C)(C)C(C)(C)C	2449.6	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C	2366.0	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCO[P@](=O)(O)OC[C@@H](O)CO[Si](C)(C)C(C)(C)C	2442.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO)O[Si](C)(C)C(C)(C)C	2483.5	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CCO[P@](=O)(O)OC[C@@H](O)CO)[Si](C)(C)C(C)(C)C	2581.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2595.4	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2456.3	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2812.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2673.8	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2649.4	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCO[P@](=O)(O)OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2948.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2679.2	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2623.3	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2673.0	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2730.9	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2975.4	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2678.8	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2631.0	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@@H](O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2668.4	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2836.9	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2746.1	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2970.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[P@@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC[C@@H](O)CO	2836.0	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[P@@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC[C@@H](O)CO	2705.4	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)O[P@@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)OC[C@@H](O)CO	2747.6	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2912.1	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2753.1	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCO[P@@](=O)(OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2630.5	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3094.3	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2893.6	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2846.1	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3065.0	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2854.2	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H](CO)CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2655.4	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3070.0	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2855.1	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC[C@H](O)CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2655.2	Standard polar	33892256
sn-glycero-3-Phosphoethanolamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3319.3	Semi standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2978.8	Standard non polar	33892256
sn-glycero-3-Phosphoethanolamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC[C@@H](CO[P@](=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2664.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gwf-5900000000-55796a83071cae1bff8b	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (2 TMS) - 70eV, Positive	splash10-0f7o-9743000000-64790d207e25fb9a505f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - sn-glycero-3-Phosphoethanolamine GC-MS ("sn-glycero-3-Phosphoethanolamine,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - sn-glycero-3-Phosphoethanolamine 10V, Positive-QTOF	splash10-0006-9110000000-babdc4932d4df7954412	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 20V, Positive-QTOF	splash10-0006-9100000000-e78309daae6335fa2b3a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 40V, Positive-QTOF	splash10-052f-9000000000-5ae22b069a89fe3c03ed	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 10V, Negative-QTOF	splash10-03di-2950000000-0c1eef5e8d1f8897338e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 20V, Negative-QTOF	splash10-004l-9700000000-326dd2f35180a132c9d1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 40V, Negative-QTOF	splash10-004i-9000000000-cce3f3a560423fe7ab73	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 10V, Negative-QTOF	splash10-0h00-9460000000-32cd47677e60fcdcf101	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 20V, Negative-QTOF	splash10-004i-9300000000-30cffc72754975634160	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 40V, Negative-QTOF	splash10-004i-9000000000-ca30e71e114ea6673088	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 10V, Positive-QTOF	splash10-0006-9710000000-e0cffde8c86999d55b58	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 20V, Positive-QTOF	splash10-0007-9100000000-3885584fdb3534a0f84e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - sn-glycero-3-Phosphoethanolamine 40V, Positive-QTOF	splash10-0006-9000000000-36cf29cb44eeb3400dfa	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03484

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4573608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5459861

PDB ID

Not Available

ChEBI ID

16929

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Enzymes

Enzyme Details

1. Acyl-protein thioesterase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:: LYPLA1
Uniprot ID:: O75608
Molecular weight:: 24669.355

Reactions

1-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details

Enzyme Details

2. Phospholipase B1, membrane-associated

General function:: Involved in hydrolase activity
Specific function:: Membrane-associated phospholipase. Exhibits a calcium-independent broad substrate specificity including phospholipase A2/lysophospholipase activity. Preferential hydrolysis at the sn-2 position of diacylphospholipids and diacyglycerol, whereas it shows no positional specificity toward triacylglycerol. Exhibits also esterase activity toward p-nitrophenyl. May act on the brush border membrane to facilitate the absorption of digested lipids (By similarity).
Gene Name:: PLB1
Uniprot ID:: Q6P1J6
Molecular weight:: 161711.9

Reactions

1-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details
2-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details

Enzyme Details

3. Neuropathy target esterase

General function:: Involved in metabolic process
Specific function:: Phospholipase B that deacylates intracellular phosphatidylcholine (PtdCho), generating glycerophosphocholine (GroPtdCho). This deacylation occurs at both sn-2 and sn-1 positions of PtdCho. Its specific chemical modification by certain organophosphorus (OP) compounds leads to distal axonopathy.
Gene Name:: PNPLA6
Uniprot ID:: Q8IY17
Molecular weight:: 150952.43

Reactions

1-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details
2-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details

Enzyme Details

4. Patatin-like phospholipase domain-containing protein 7

General function:: Not Available
Specific function:: Serine hydrolase, whose specific chemical modification by certain organophosphorus (OP) compounds leads to distal axonopathy (By similarity).
Gene Name:: PNPLA7
Uniprot ID:: Q6ZV29
Molecular weight:: Not Available

Reactions

1-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details
2-Acyl-sn-glycero-3-phosphoethanolamine + Water → Fatty acid + sn-glycero-3-Phosphoethanolamine	details

Enzyme Details

5. Lysoplasmalogenase

General function:: Not Available
Specific function:: Enzyme catalyzing the degradation of lysoplasmalogen. Lysoplasmalogens are formed by the hydrolysis of the abundant membrane glycerophospholipids plasmalogens. May control the respective levels of plasmalogens and lysoplasmalogens in cells and modulate cell membrane properties.
Gene Name:: TMEM86B
Uniprot ID:: Q8N661
Molecular weight:: 24351.695

Reactions

1-(1-alkenyl)-sn-glycero-3-phosphoethanolamine + Water → an aldehyde + sn-glycero-3-Phosphoethanolamine	details

Showing metabocard for sn-glycero-3-Phosphoethanolamine (HMDB0059660)

MOL for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

3D MOL for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

3D SDF for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

3D-SDF for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

PDB for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

3D PDB for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

SMILES for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

INCHI for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

Structure for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

3D Structure for HMDB0059660 (sn-glycero-3-Phosphoethanolamine)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions

Reactions

Reactions

Reactions

Reactions