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Showing NP-Card for (2-Amino-1-hydroxyethyl)phosphonic acid (NP0138372)

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Record Information
Version1.0
Created at2022-05-31 17:56:49 UTC
Updated at2022-05-31 17:56:49 UTC
NP-MRD IDNP0138372
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-Amino-1-hydroxyethyl)phosphonic acid
Description (2-Amino-1-hydroxyethyl)phosphonic acid is found in Acanthamoeba castellanii. It was first documented in 1973 (PMID: 4690604).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)


  Mrv1533004251504422D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
    1.9709   -0.8067   -0.4707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    0.1331    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656    0.7133   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4300    1.6046    0.8258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.5176   -0.4394 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.1512   -1.0555   -1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7189    0.2725   -0.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -1.8156    0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.5708   -0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9296   -1.7629   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794   -0.3472    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0002    1.0020    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.2890   -1.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    2.5297    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    1.0565   -0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -1.7245    1.2749 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
  3  5  1  0
  5  7  1  0
  5  8  1  0
  5  6  2  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  6
  4 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)


  Mrv1533004251504422D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    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  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCC(O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)

> <INCHI_KEY>
RTTXIBKRJFIBBG-UHFFFAOYSA-N

> <FORMULA>
C2H8NO4P

> <MOLECULAR_WEIGHT>
141.063

> <EXACT_MASS>
141.01909474

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.909549228773026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-amino-1-hydroxyethyl)phosphonic acid

> <ALOGPS_LOGP>
-2.23

> <JCHEM_LOGP>
-3.4657587021205853

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.634575524933317

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0086078817136155

> <JCHEM_PKA_STRONGEST_BASIC>
9.872774237955714

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
26.6225

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-1-hydroxyethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)

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PDB for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  N   UNK     0       0.206  -3.850   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    8  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    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)
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SMILES for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)
NCC(O)P(O)(O)=O
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INCHI for NP0138372 ((2-Amino-1-hydroxyethyl)phosphonic acid)
InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)
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Synonyms
ValueSource
1-Hydroxy-2-aminoethylphosphonateKegg
Chemical FormulaC2H8NO4P
Average Mass141.0630 Da
Monoisotopic Mass141.01909 Da
IUPAC Name(2-amino-1-hydroxyethyl)phosphonic acid
Traditional Name2-amino-1-hydroxyethylphosphonic acid
CAS Registry Number115511-00-7
SMILES
NCC(O)P(O)(O)=O
InChI Identifier
InChI=1S/C2H8NO4P/c3-1-2(4)8(5,6)7/h2,4H,1,3H2,(H2,5,6,7)
InChI KeyRTTXIBKRJFIBBG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Acanthamoeba castellaniiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic phosphonic acids and derivatives  
Sub ClassOrganic phosphonic acids  
Direct ParentOrganic phosphonic acids  
Alternative Parents
Substituents
  • Organophosphonic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organophosphorus compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.2ALOGPS
logP-3.5ChemAxon
logS-0.63ALOGPS
pKa (Strongest Acidic)1.01ChemAxon
pKa (Strongest Basic)9.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area103.78 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.62 m³·mol⁻¹ChemAxon
Polarizability10.91 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05678  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440756  
PDB IDNot Available
ChEBI ID631  
Good Scents IDNot Available
References
General References
  1. Korn ED, Dearborn DG, Fales HM, Sokoloski EA: Phosphonoglycan. A major polysaccharide constituent of the amoeba plasma membrane contains 2-aminoethylphosphonic acid and 1-hydroxy-2-aminoethylphosphonic acid. J Biol Chem. 1973 Mar 25;248(6):2257-9. [PubMed:4690604  ]