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Showing metabocard for N-dimethylethanolamine phosphate (HMDB0304425)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 09:41:05 UTC
Update Date2021-09-24 09:41:05 UTC
HMDB IDHMDB0304425
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-dimethylethanolamine phosphate
Description N-dimethylethanolamine phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). N-dimethylethanolamine phosphate can be found in a number of food items such as green zucchini, cucumber, breadfruit, and peach, which makes N-dimethylethanolamine phosphate a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304425 (N-dimethylethanolamine phosphate)


  Mrv1533005141521452D          

 10  9  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  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
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2 10  1  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  RAD  1   2   2
M  END
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3D MOL for HMDB0304425 (N-dimethylethanolamine phosphate)

HMDB0304425
     RDKit          3D
N-dimethylethanolamine phosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5891    0.9631   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    0.0935    0.4562 N   0  0  0  0  0  3  0  0  0  0  0  0
   -2.5835   -0.4756    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.8351    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.0755    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.8932    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.0380    0.1856 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3667   -0.2816    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.6614    0.1351 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3688   -0.3229   -1.2218 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8137    1.7274   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.5145   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.4384   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.4926    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.4745    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.2066    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.5325    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.4563   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.7106   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    0.4862    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
M  CHG  3   2   1   9  -1  10  -1
M  RAD  1   2   2
M  END
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3D SDF for HMDB0304425 (N-dimethylethanolamine phosphate)


  Mrv1533005141521452D          

 10  9  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  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
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2 10  1  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  RAD  1   2   2
M  END
> <DATABASE_ID>
HMDB0304425

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/q+1/p-2

> <INCHI_KEY>
XNORYOIOVQAIQB-UHFFFAOYSA-L

> <FORMULA>
C4H10NO4P

> <MOLECULAR_WEIGHT>
167.101

> <EXACT_MASS>
167.035293384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.525809433444735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl[2-(phosphonatooxy)ethyl]azaniumyl

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.9044724768050787

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1320186790319156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1029374115633352

> <JCHEM_POLAR_SURFACE_AREA>
86.00999999999999

> <JCHEM_REFRACTIVITY>
34.90990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[2-(phosphonatooxy)ethyl]ammonio

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304425 (N-dimethylethanolamine phosphate)

HMDB0304425
     RDKit          3D
N-dimethylethanolamine phosphate
 20 19  0  0  0  0  0  0  0  0999 V2000
   -1.5891    0.9631   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    0.0935    0.4562 N   0  0  0  0  0  3  0  0  0  0  0  0
   -2.5835   -0.4756    0.9921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018   -0.8351    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9988   -0.0755    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   -0.8932    0.1730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.0380    0.1856 P   0  0  0  0  0  5  0  0  0  0  0  0
    4.3667   -0.2816    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.6614    0.1351 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3688   -0.3229   -1.2218 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8137    1.7274   -0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    1.5145   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    0.4384   -1.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4147   -1.4926    1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.4745    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.2066    1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -1.5325    1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523   -1.4563   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9366    0.7106   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829    0.4862    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
M  CHG  3   2   1   9  -1  10  -1
M  RAD  1   2   2
M  END
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PDB for HMDB0304425 (N-dimethylethanolamine 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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310   4.001   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       1.540   5.335   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       0.770   6.668   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0       2.874   6.105   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0       0.206   4.565   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
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                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0304425 (N-dimethylethanolamine phosphate)

COMPND    HMDB0304425
HETATM    1  C1  UNL     1      -1.589   0.963  -0.654  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.379   0.094   0.456  1.00  0.00           N1+
HETATM    3  C2  UNL     1      -2.583  -0.476   0.992  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.302  -0.835   0.310  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.999  -0.075   0.310  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.100  -0.893   0.173  1.00  0.00           O  
HETATM    7  P1  UNL     1       3.491   0.038   0.186  1.00  0.00           P  
HETATM    8  O2  UNL     1       4.367  -0.282   1.388  1.00  0.00           O  
HETATM    9  O3  UNL     1       3.067   1.661   0.135  1.00  0.00           O1-
HETATM   10  O4  UNL     1       4.369  -0.323  -1.222  1.00  0.00           O1-
HETATM   11  H1  UNL     1      -0.814   1.727  -0.679  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.555   1.514  -0.451  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.749   0.438  -1.622  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.415  -1.493   1.387  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.370  -0.474   0.194  1.00  0.00           H  
HETATM   16  H6  UNL     1      -2.947   0.207   1.789  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.358  -1.532   1.195  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.352  -1.456  -0.594  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.937   0.711  -0.474  1.00  0.00           H  
HETATM   20  H10 UNL     1       1.083   0.486   1.273  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7
CONECT    7    8    8    9   10
END
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SMILES for HMDB0304425 (N-dimethylethanolamine phosphate)

C[N+](C)CCOP([O-])([O-])=O
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INCHI for HMDB0304425 (N-dimethylethanolamine phosphate)

InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/q+1/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
N-Dimethylethanolamine phosphoric acidGenerator
Chemical FormulaC4H10NO4P
Average Molecular Weight167.101
Monoisotopic Molecular Weight167.035293384
IUPAC Namedimethyl[2-(phosphonatooxy)ethyl]azaniumyl
Traditional Namedimethyl[2-(phosphonatooxy)ethyl]ammonio
CAS Registry NumberNot Available
SMILES
C[N+](C)CCOP([O-])([O-])=O
InChI Identifier
InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/q+1/p-2
InChI KeyXNORYOIOVQAIQB-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
Physiological effectNot Available
Disposition
Source
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
logP-3ALOGPS
logP-3.9ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.01 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity34.91 m³·mol⁻¹ChemAxon
Polarizability14.53 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]+133.75732859911
AllCCS[M+H-H2O]+129.89232859911
AllCCS[M+Na]+138.39132859911
AllCCS[M+NH4]+137.35432859911
AllCCS[M-H]-126.97332859911
AllCCS[M+Na-2H]-129.15132859911
AllCCS[M+HCOO]-131.58832859911
DeepCCS[M+H]+129.45630932474
DeepCCS[M-H]-126.64230932474
DeepCCS[M-2H]-163.62330932474
DeepCCS[M+Na]+138.20430932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20228.3536 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20229.09 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid399.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid285.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid65.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid183.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid43.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid257.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid239.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)798.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid557.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid39.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid654.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid192.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid197.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate781.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA476.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water263.6 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB031036
KNApSAcK IDNot Available
Chemspider IDNot Available
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