NP-MRD: Showing NP-Card for n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid (NP0173313)

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Record Information

Version

2.0

Created at

2022-09-03 10:25:37 UTC

Updated at

2022-09-03 10:25:37 UTC

NP-MRD ID

NP0173313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid

Description

SCHEMBL22985791 belongs to the class of organic compounds known as glycero-3-phospho-n-acyl-ethanolamines. These are glycerophosphoethanolamines with a n-acylated ethanolamine moiety. n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid is found in Lichtheimia corymbifera. Based on a literature review very few articles have been published on SCHEMBL22985791.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -5.6652   -0.5200    0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -0.1375   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5179   -1.1603   -0.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9636    1.0868   -0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679    1.6889   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277    0.8165   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872    1.6205   -1.2100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    1.2062   -0.0705 P   0  0  1  0  0  5  0  0  0  0  0  0
    0.6757    2.5425    0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.1184    1.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    0.9209   -0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -0.4359   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9691   -0.7367    0.1473 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0101   -2.1384    0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995   -0.5574   -0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1456    0.7429   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3628   -0.4211   -0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157   -1.5244    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9805    0.1887    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -2.1601   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0746    2.4501   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3601    2.3446    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933   -0.0213   -0.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456    0.4707   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.7852    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -0.8350   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -0.9902    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -0.2442    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -2.5475   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9786   -0.9129   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -1.2770   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8318    1.2074   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  1  6
  8 10  1  0
  8  9  2  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
 10 25  1  0
 12 26  1  0
 12 27  1  0
 13 28  1  1
 14 29  1  0
 15 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv1652309032212252D          

 16 15  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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -6.4302    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
  2  4  2  0  0  0  0
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)=NCCOP(O)(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)

> <INCHI_KEY>
OZSOSOMDMHEXQY-UHFFFAOYSA-N

> <FORMULA>
C7H16NO7P

> <MOLECULAR_WEIGHT>
257.179

> <EXACT_MASS>
257.066438857

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
23.122736205338402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.141568478484947

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.032586053178251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.761427753130432

> <JCHEM_PKA_STRONGEST_BASIC>
3.9649857656746352

> <JCHEM_POLAR_SURFACE_AREA>
128.81

> <JCHEM_REFRACTIVITY>
53.78660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.770  -4.001   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       0.000  -5.335   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0      -1.334  -6.105   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.770  -6.668   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000  -8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  -9.336   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.310  -9.336   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.000 -10.669   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.770 -12.003   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇H₁₆NO₇P

Average Mass

257.1790 Da

Monoisotopic Mass

257.06644 Da

IUPAC Name

N-(2-{[(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid

Traditional Name

N-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NCCOP(O)(=O)OCC(O)CO

InChI Identifier

InChI=1S/C7H16NO7P/c1-6(10)8-2-3-14-16(12,13)15-5-7(11)4-9/h7,9,11H,2-5H2,1H3,(H,8,10)(H,12,13)

InChI Key

OZSOSOMDMHEXQY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lichtheimia corymbifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycero-3-phospho-n-acyl-ethanolamines. These are glycerophosphoethanolamines with a n-acylated ethanolamine moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Glycero-3-phospho-N-acyl-ethanolamines

Alternative Parents

Substituents

Glycero-3-phospho-n-acyl-ethanolamine
Phosphoethanolamine
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Acetamide
1,2-diol
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-1.8	ALOGPS
logP	-3.1	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	1.76	ChemAxon
pKa (Strongest Basic)	3.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	53.79 m³·mol⁻¹	ChemAxon
Polarizability	23.12 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

8096978

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9921343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid (NP0173313)

MOL for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

3D MOL for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

3D SDF for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

3D-SDF for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

PDB for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

3D PDB for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

SMILES for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

INCHI for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

Structure for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)

3D Structure for NP0173313 (n-(2-{[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy}ethyl)ethanimidic acid)