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Showing metabocard for N-methylethanolamine phosphate (HMDB0304429)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:42:49 UTC
Update Date2021-09-24 09:42:49 UTC
HMDB IDHMDB0304429
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-methylethanolamine phosphate
Description N-methylethanolamine phosphate is soluble (in water) and an extremely strong acidic compound (based on its pKa). N-methylethanolamine phosphate can be found in a number of food items such as sour cherry, garland chrysanthemum, swiss chard, and winged bean, which makes N-methylethanolamine phosphate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304429 (N-methylethanolamine phosphate)


  Mrv1533005141521452D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  END
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3D MOL for HMDB0304429 (N-methylethanolamine phosphate)

HMDB0304429
     RDKit          3D
N-methylethanolamine phosphate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.8349   -0.6513    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.6036    0.6559 N   0  0  0  0  0  2  0  0  0  0  0  0
   -0.8901    0.2583   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    0.6039   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.5417   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.2336   -0.0309 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7474   -1.5071   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.9593   -1.0599 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3516    0.2061    1.5642 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1611    0.4101    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.0395   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.2377    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.1914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.1697   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.2191   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.1794    0.6676 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
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  CHG  3   2   1   8  -1   9  -1
M  RAD  1   2   3
M  END
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3D SDF for HMDB0304429 (N-methylethanolamine phosphate)


  Mrv1533005141521452D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  END
> <DATABASE_ID>
HMDB0304429

> <DATABASE_NAME>
hmdb

> <SMILES>
C[N+]CCOP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO4P/c1-4-2-3-8-9(5,6)7/h2-3H2,1H3,(H2,5,6,7)/q+1/p-2

> <INCHI_KEY>
OQZPTXREFPNEHF-UHFFFAOYSA-L

> <FORMULA>
C3H7NO4P

> <MOLECULAR_WEIGHT>
152.066

> <EXACT_MASS>
152.011818287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.382714070115913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.3281570168759456

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.987481426740502

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9582143487241797

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
29.015200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylethanolamine phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304429 (N-methylethanolamine phosphate)

HMDB0304429
     RDKit          3D
N-methylethanolamine phosphate
 16 15  0  0  0  0  0  0  0  0999 V2000
   -2.8349   -0.6513    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746   -0.6036    0.6559 N   0  0  0  0  0  2  0  0  0  0  0  0
   -0.8901    0.2583   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684    0.6039   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -0.5417   -0.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9765   -0.2336   -0.0309 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7474   -1.5071   -0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5605    0.9593   -1.0599 O   0  0  0  0  0  1  0  0  0  0  0  0
    3.3516    0.2061    1.5642 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.1611    0.4101    0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0538   -1.0395   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3203   -1.2377    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -0.1914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.1697   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    1.2191   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.1794    0.6676 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
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
M  CHG  3   2   1   8  -1   9  -1
M  RAD  1   2   3
M  END
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PDB for HMDB0304429 (N-methylethanolamine phosphate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      -1.127  -6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.127  -4.620   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.000   0.000   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                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0304429 (N-methylethanolamine phosphate)

COMPND    HMDB0304429
HETATM    1  C1  UNL     1      -2.835  -0.651   0.497  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.375  -0.604   0.656  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -0.890   0.258  -0.412  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.568   0.604  -0.231  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.356  -0.542  -0.227  1.00  0.00           O  
HETATM    6  P1  UNL     1       2.977  -0.234  -0.031  1.00  0.00           P  
HETATM    7  O2  UNL     1       3.747  -1.507  -0.326  1.00  0.00           O  
HETATM    8  O3  UNL     1       3.561   0.959  -1.060  1.00  0.00           O1-
HETATM    9  O4  UNL     1       3.352   0.206   1.564  1.00  0.00           O1-
HETATM   10  H1  UNL     1      -3.161   0.410   0.495  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.054  -1.039  -0.537  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.320  -1.238   1.277  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.037  -0.191  -1.414  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.514   1.170  -0.383  1.00  0.00           H  
HETATM   15  H6  UNL     1       0.859   1.219  -1.112  1.00  0.00           H  
HETATM   16  H7  UNL     1       0.766   1.179   0.668  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6
CONECT    6    7    7    8    9
END
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SMILES for HMDB0304429 (N-methylethanolamine phosphate)

C[N+]CCOP([O-])([O-])=O
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INCHI for HMDB0304429 (N-methylethanolamine phosphate)

InChI=1S/C3H9NO4P/c1-4-2-3-8-9(5,6)7/h2-3H2,1H3,(H2,5,6,7)/q+1/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Methylethanolamine phosphoric acidGenerator
Chemical FormulaC3H7NO4P
Average Molecular Weight152.066
Monoisotopic Molecular Weight152.011818287
IUPAC Name2-(methylazaniumyl)ethyl phosphate
Traditional NameN-methylethanolamine phosphate
CAS Registry NumberNot Available
SMILES
C[N+]CCOP([O-])([O-])=O
InChI Identifier
InChI=1S/C3H9NO4P/c1-4-2-3-8-9(5,6)7/h2-3H2,1H3,(H2,5,6,7)/q+1/p-2
InChI KeyOQZPTXREFPNEHF-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl phosphates. These are organic compounds containing a phosphate group that is linked to one or more alkyl chains.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphoric acids and derivatives
Sub ClassPhosphate esters
Direct ParentAlkyl phosphates
Alternative Parents
Substituents
  • Alkyl phosphate
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic anion
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP-0.78ALOGPS
logP-2.3ChemAxon
logS-0.9ALOGPS
pKa (Strongest Acidic)0.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.65 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity29.02 m³·mol⁻¹ChemAxon
Polarizability12.38 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
AllCCS[M+H]+130.23432859911
AllCCS[M+H-H2O]+126.21732859911
AllCCS[M+Na]+135.05632859911
AllCCS[M+NH4]+133.97732859911
AllCCS[M-H]-122.12132859911
AllCCS[M+Na-2H]-124.6532859911
AllCCS[M+HCOO]-127.46332859911
DeepCCS[M+H]+125.730932474
DeepCCS[M-H]-122.90330932474
DeepCCS[M-2H]-159.84930932474
DeepCCS[M+Na]+134.25630932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methylethanolamine phosphate 10V, Negative-QTOFsplash10-0udr-0900000000-3a7666266929ca924c6e2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methylethanolamine phosphate 20V, Negative-QTOFsplash10-0f79-4900000000-1c1d3c91951fc63974aa2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-methylethanolamine phosphate 40V, Negative-QTOFsplash10-003r-9200000000-9dbb79cb3bbf4033fff02019-02-23Wishart 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 IDFDB031042
KNApSAcK IDNot Available
Chemspider ID24785140
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available