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Showing metabocard for N-Methylethanolaminium phosphate (HMDB0060173)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-09 21:01:24 UTC
Update Date2023-02-21 17:29:43 UTC
HMDB IDHMDB0060173
Secondary Accession Numbers
  • HMDB60173
Metabolite Identification
Common NameN-Methylethanolaminium phosphate
DescriptionN-Methylethanolaminium 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. N-Methylethanolaminium phosphate is a very strong basic compound (based on its pKa).
Structure
Data?1677000583
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060173 (N-Methylethanolaminium phosphate)


  Mrv0541 05091314012D          

  9  8  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for HMDB0060173 (N-Methylethanolaminium phosphate)

HMDB0060173
     RDKit          3D
N-Methylethanolaminium phosphate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.3466    0.3148    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.3574    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.3827   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -0.1157    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.7474   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.3630   -0.0382 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2013   -1.3860    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.3808   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.1645    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.6643    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    1.0523    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.6523   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    0.0413    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.0824   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.4894   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.9896    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -0.5066    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -0.2703   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    1.8163    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0060173 (N-Methylethanolaminium phosphate)


  Mrv0541 05091314012D          

  9  8  0  0  0  0            999 V2000
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060173

> <DATABASE_NAME>
hmdb

> <SMILES>
CNCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)

> <INCHI_KEY>
HZDCAHRLLXEQFY-UHFFFAOYSA-N

> <FORMULA>
C3H10NO4P

> <MOLECULAR_WEIGHT>
155.0896

> <EXACT_MASS>
155.034744325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
13.285069233624705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(methylamino)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.40

> <JCHEM_LOGP>
-2.2276096263853384

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.549084914728437

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5215623151570044

> <JCHEM_PKA_STRONGEST_BASIC>
10.068599438298696

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
31.8586

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylethanolamine phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060173 (N-Methylethanolaminium phosphate)

HMDB0060173
     RDKit          3D
N-Methylethanolaminium phosphate
 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.3466    0.3148    0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    0.3574    0.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.3827   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3015   -0.1157    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.7474   -0.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -0.3630   -0.0382 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.2013   -1.3860    0.9894 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.3808   -1.3275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.1645    0.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7570   -0.6643    0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    1.0523    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    0.6523   -0.5809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7556    0.0413    1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4181   -0.0824   -1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3373   -1.4894   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    0.9896    0.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330   -0.5066    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -0.2703   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    1.8163    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0060173 (N-Methylethanolaminium phosphate)

HEADER    PROTEIN                                 09-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAY-13         0                                  
HETATM    1  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.620  -2.667   0.000  0.00  0.00           N+0
HETATM    5  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    4                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    1    2                                                       
CONECT    5    9                                                            
CONECT    6    9                                                            
CONECT    7    9                                                            
CONECT    8    3    9                                                       
CONECT    9    5    6    7    8                                             
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0060173 (N-Methylethanolaminium phosphate)

COMPND    HMDB0060173
HETATM    1  C1  UNL     1      -3.347   0.315   0.451  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.934   0.357   0.735  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.136  -0.383  -0.229  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.302  -0.116   0.158  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.227  -0.747  -0.654  1.00  0.00           O  
HETATM    6  P1  UNL     1       2.769  -0.363  -0.038  1.00  0.00           P  
HETATM    7  O2  UNL     1       3.201  -1.386   0.989  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.849  -0.381  -1.327  1.00  0.00           O  
HETATM    9  O4  UNL     1       2.786   1.165   0.686  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.757  -0.664   0.694  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.811   1.052   1.164  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.539   0.652  -0.581  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.756   0.041   1.706  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.418  -0.082  -1.230  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.337  -1.489  -0.153  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.431   0.990   0.114  1.00  0.00           H  
HETATM   17  H8  UNL     1       0.433  -0.507   1.189  1.00  0.00           H  
HETATM   18  H9  UNL     1       4.762  -0.270  -0.968  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.276   1.816   0.163  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   18
CONECT    9   19
END
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SMILES for HMDB0060173 (N-Methylethanolaminium phosphate)

CNCCOP(O)(O)=O
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INCHI for HMDB0060173 (N-Methylethanolaminium phosphate)

InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
N-Methylethanolaminium phosphoric acidGenerator
Chemical FormulaC3H10NO4P
Average Molecular Weight155.0896
Monoisotopic Molecular Weight155.034744325
IUPAC Name[2-(methylamino)ethoxy]phosphonic acid
Traditional NameN-methylethanolamine phosphate
CAS Registry NumberNot Available
SMILES
CNCCOP(O)(O)=O
InChI Identifier
InChI=1S/C3H10NO4P/c1-4-2-3-8-9(5,6)7/h4H,2-3H2,1H3,(H2,5,6,7)
InChI KeyHZDCAHRLLXEQFY-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
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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 Solubility18.2 g/LALOGPS
logP-1.4ALOGPS
logP-2.2ChemAxon
logS-0.93ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)10.07ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area78.79 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity31.86 m³·mol⁻¹ChemAxon
Polarizability13.29 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]+132.16531661259
DarkChem[M-H]-127.93531661259
DeepCCS[M+H]+127.45430932474
DeepCCS[M-H]-124.65330932474
DeepCCS[M-2H]-161.03430932474
DeepCCS[M+Na]+135.62530932474
AllCCS[M+H]+135.832859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-131.332859911
AllCCS[M+Na-2H]-134.232859911
AllCCS[M+HCOO]-137.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methylethanolaminium phosphateCNCCOP(O)(O)=O2235.5Standard polar33892256
N-Methylethanolaminium phosphateCNCCOP(O)(O)=O1302.2Standard non polar33892256
N-Methylethanolaminium phosphateCNCCOP(O)(O)=O1394.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-Methylethanolaminium phosphate,1TMS,isomer #1CNCCOP(=O)(O)O[Si](C)(C)C1424.0Semi standard non polar33892256
N-Methylethanolaminium phosphate,1TMS,isomer #1CNCCOP(=O)(O)O[Si](C)(C)C1386.7Standard non polar33892256
N-Methylethanolaminium phosphate,1TMS,isomer #1CNCCOP(=O)(O)O[Si](C)(C)C2017.1Standard polar33892256
N-Methylethanolaminium phosphate,1TMS,isomer #2CN(CCOP(=O)(O)O)[Si](C)(C)C1584.8Semi standard non polar33892256
N-Methylethanolaminium phosphate,1TMS,isomer #2CN(CCOP(=O)(O)O)[Si](C)(C)C1432.6Standard non polar33892256
N-Methylethanolaminium phosphate,1TMS,isomer #2CN(CCOP(=O)(O)O)[Si](C)(C)C2426.3Standard polar33892256
N-Methylethanolaminium phosphate,2TMS,isomer #1CNCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1454.7Semi standard non polar33892256
N-Methylethanolaminium phosphate,2TMS,isomer #1CNCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1498.8Standard non polar33892256
N-Methylethanolaminium phosphate,2TMS,isomer #1CNCCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1628.4Standard polar33892256
N-Methylethanolaminium phosphate,2TMS,isomer #2CN(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1598.1Semi standard non polar33892256
N-Methylethanolaminium phosphate,2TMS,isomer #2CN(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1563.1Standard non polar33892256
N-Methylethanolaminium phosphate,2TMS,isomer #2CN(CCOP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C1921.9Standard polar33892256
N-Methylethanolaminium phosphate,3TMS,isomer #1CN(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1630.1Semi standard non polar33892256
N-Methylethanolaminium phosphate,3TMS,isomer #1CN(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1635.7Standard non polar33892256
N-Methylethanolaminium phosphate,3TMS,isomer #1CN(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C1668.9Standard polar33892256
N-Methylethanolaminium phosphate,1TBDMS,isomer #1CNCCOP(=O)(O)O[Si](C)(C)C(C)(C)C1655.9Semi standard non polar33892256
N-Methylethanolaminium phosphate,1TBDMS,isomer #1CNCCOP(=O)(O)O[Si](C)(C)C(C)(C)C1604.7Standard non polar33892256
N-Methylethanolaminium phosphate,1TBDMS,isomer #1CNCCOP(=O)(O)O[Si](C)(C)C(C)(C)C2138.2Standard polar33892256
N-Methylethanolaminium phosphate,1TBDMS,isomer #2CN(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C1796.1Semi standard non polar33892256
N-Methylethanolaminium phosphate,1TBDMS,isomer #2CN(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C1682.0Standard non polar33892256
N-Methylethanolaminium phosphate,1TBDMS,isomer #2CN(CCOP(=O)(O)O)[Si](C)(C)C(C)(C)C2554.3Standard polar33892256
N-Methylethanolaminium phosphate,2TBDMS,isomer #1CNCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1910.1Semi standard non polar33892256
N-Methylethanolaminium phosphate,2TBDMS,isomer #1CNCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1911.2Standard non polar33892256
N-Methylethanolaminium phosphate,2TBDMS,isomer #1CNCCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C1890.6Standard polar33892256
N-Methylethanolaminium phosphate,2TBDMS,isomer #2CN(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2043.3Semi standard non polar33892256
N-Methylethanolaminium phosphate,2TBDMS,isomer #2CN(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2031.3Standard non polar33892256
N-Methylethanolaminium phosphate,2TBDMS,isomer #2CN(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2165.0Standard polar33892256
N-Methylethanolaminium phosphate,3TBDMS,isomer #1CN(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2300.4Semi standard non polar33892256
N-Methylethanolaminium phosphate,3TBDMS,isomer #1CN(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2255.7Standard non polar33892256
N-Methylethanolaminium phosphate,3TBDMS,isomer #1CN(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2026.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylethanolaminium phosphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9000000000-1c59f7a4b9b85c36da692017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methylethanolaminium 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-Methylethanolaminium phosphate 10V, Positive-QTOFsplash10-0a4i-9200000000-d9d5fa72cbadd98f04a22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 20V, Positive-QTOFsplash10-0a4i-9000000000-0c97c4e487f7fbe0cf542017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 40V, Positive-QTOFsplash10-0a4l-9000000000-929d8f4b61b3c8d53dba2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 10V, Negative-QTOFsplash10-0ufr-9700000000-c3e9141d985d341ea49b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 20V, Negative-QTOFsplash10-004i-9000000000-86fc7c525c89a45386c32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 40V, Negative-QTOFsplash10-004i-9000000000-c69b6c4810af52f210b52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 10V, Positive-QTOFsplash10-0a4i-9200000000-a219fd5fe67ef7b2f9682021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 20V, Positive-QTOFsplash10-0a4i-9000000000-3a2ae02b4dbc02019f462021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 40V, Positive-QTOFsplash10-0a4i-9000000000-1809c18c7d183fd79c7a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 10V, Negative-QTOFsplash10-004i-9200000000-26151a0d8f3bb640670d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methylethanolaminium phosphate 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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 LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01210
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439436
PDB ID1SH
ChEBI ID16463
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. Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]