NP-MRD: Showing NP-Card for L-2-Aminoethyl seryl phosphate (NP0337008)

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Record Information

Version

2.0

Created at

2024-09-11 08:52:02 UTC

Updated at

2024-09-11 08:52:02 UTC

NP-MRD ID

NP0337008

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-2-Aminoethyl seryl phosphate

Description

L-2-Aminoethyl seryl phosphate belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review a small amount of articles have been published on L-2-Aminoethyl seryl phosphate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311242D          

 14 13  0  0  0  0            999 V2000
   -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
    1.2375   -0.7145    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
    2.4750   -1.4289    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
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -2.1434    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
    0.8250    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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337008

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCOP(O)(=O)OCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)

> <INCHI_KEY>
UQDJGEHQDNVPGU-UHFFFAOYNA-N

> <FORMULA>
C5H13N2O6P

> <MOLECULAR_WEIGHT>
228.141

> <EXACT_MASS>
228.051123145

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.337120618452303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propanoic acid

> <JCHEM_LOGP>
-8.399536269966372

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.3705455499570873

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.628335025414272

> <JCHEM_PKA_STRONGEST_BASIC>
10.092669120180325

> <JCHEM_POLAR_SURFACE_AREA>
145.1

> <JCHEM_REFRACTIVITY>
45.346000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
serine ethanolamine phosphate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310   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  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.620   2.667   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       4.620   0.000   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       6.160  -2.667   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.850  -4.001   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
CONECT    1    2    6                                                       
CONECT    2    1   12                                                       
CONECT    3    4   13                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    8    9                                                  
CONECT    6    1                                                            
CONECT    7    4                                                            
CONECT    8    5                                                            
CONECT    9    5                                                            
CONECT   10   14                                                            
CONECT   11   14                                                            
CONECT   12    2   14                                                       
CONECT   13    3   14                                                       
CONECT   14   10   11   12   13                                             
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

View in JSmol

Synonyms

Value	Source
L-2-Aminoethyl seryl phosphoric acid	Generator

Chemical Formula

C₅H₁₃N₂O₆P

Average Mass

228.1410 Da

Monoisotopic Mass

228.05112 Da

IUPAC Name

2-amino-3-{[(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propanoic acid

Traditional Name

serine ethanolamine phosphate

CAS Registry Number

Not Available

SMILES

NCCOP(O)(=O)OCC(N)C(O)=O

InChI Identifier

InChI=1/C5H13N2O6P/c6-1-2-12-14(10,11)13-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)(H,10,11)

InChI Key

UQDJGEHQDNVPGU-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Phosphoethanolamine
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:15916 )
O-phosphoamino acid (CHEBI:15916 )
phosphoethanolamine (CHEBI:15916 )
serine derivative (CHEBI:15916 )

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-8.4	ChemAxon
pKa (Strongest Acidic)	1.63	ChemAxon
pKa (Strongest Basic)	10.09	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	145.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	45.35 m³·mol⁻¹	ChemAxon
Polarizability	19.34 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for L-2-Aminoethyl seryl phosphate (NP0337008)

MOL for NP0337008 (L-2-Aminoethyl seryl phosphate)

3D MOL for NP0337008 (L-2-Aminoethyl seryl phosphate)

3D SDF for NP0337008 (L-2-Aminoethyl seryl phosphate)

3D-SDF for NP0337008 (L-2-Aminoethyl seryl phosphate)

PDB for NP0337008 (L-2-Aminoethyl seryl phosphate)

3D PDB for NP0337008 (L-2-Aminoethyl seryl phosphate)

SMILES for NP0337008 (L-2-Aminoethyl seryl phosphate)

INCHI for NP0337008 (L-2-Aminoethyl seryl phosphate)

Structure for NP0337008 (L-2-Aminoethyl seryl phosphate)

3D Structure for NP0337008 (L-2-Aminoethyl seryl phosphate)