NP-MRD: Showing NP-Card for Pahutoxin (NP0138933)

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Record Information

Version

2.0

Created at

2022-06-29 19:29:54 UTC

Updated at

2022-06-29 19:29:54 UTC

NP-MRD ID

NP0138933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pahutoxin

Description

Pahutoxin belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH. Pahutoxin was first documented in 2003 (PMID: 12893062). Based on a literature review very few articles have been published on Pahutoxin (PMID: 15530977).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221292D          

 29 27  0  0  1  0            999 V2000
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   -7.2213   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7923   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0778   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6489   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9344   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7910   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3524   -0.0737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0669   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 25 26  1  0  0  0  0
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 26 28  1  0  0  0  0
M  CHG  2  21   1  29  -1
M  END

     RDKit          3D

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   -9.0012    1.3616   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -1.6548    0.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547   -2.6906    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -3.6515   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -2.8083    1.9025 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0 15  0  0  0  0  0  0
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   11.2892    1.2584   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1664   -1.2043   -2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6888   -0.6982   -0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  21   1  29  -1
M  END


  Mrv1652306292221292D          

 29 27  0  0  1  0            999 V2000
   -7.9357   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7813   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.7513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958   -0.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392   -0.0737    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3537    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7108    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  CHG  2  21   1  29  -1
M  END
> <DATABASE_ID>
NP0138933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1

> <INCHI_KEY>
NJEOXMPQOCEVAI-FTBISJDPSA-M

> <FORMULA>
C23H46ClNO4

> <MOLECULAR_WEIGHT>
436.07

> <EXACT_MASS>
435.3115367

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
50.88465546853477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium chloride

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.4690990828615873

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-6.737361640981883

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
126.45239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(3S)-3-(acetyloxy)hexadecanoyl]oxy}ethyl)trimethylazanium chloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0     -14.813  -0.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.480  -0.137   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.146  -0.907   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.812  -0.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.479  -0.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.145  -0.137   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.811  -0.907   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.478  -0.137   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.144  -0.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.810  -0.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.477  -0.907   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.143  -0.137   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.191  -0.907   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.524  -0.137   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.858  -0.908   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.192  -0.137   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.192   1.402   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       6.526  -0.908   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.859  -0.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.193  -0.908   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.527  -0.138   0.000  0.00  0.00           N+1
HETATM   22  C   UNK     0      11.860   0.632   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.297  -1.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.757   1.196   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.524   1.402   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.191   2.172   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.143   1.402   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.191   3.712   0.000  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      16.260   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   14   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₄₆ClNO₄

Average Mass

436.0700 Da

Monoisotopic Mass

435.31154 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

27742-14-9

SMILES

[Cl-].CCCCCCCCCCCCC[C@@H](CC(=O)OCC[N+](C)(C)C)OC(C)=O

InChI Identifier

InChI=1S/C23H46NO4.ClH/c1-6-7-8-9-10-11-12-13-14-15-16-17-22(28-21(2)25)20-23(26)27-19-18-24(3,4)5;/h22H,6-20H2,1-5H3;1H/q+1;/p-1/t22-;/m0./s1

InChI Key

NJEOXMPQOCEVAI-FTBISJDPSA-M

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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl cholines. These are acylated derivatives of choline. Choline or 2-Hydroxy-N,N,N-trimethylethanaminium is a quaternary ammonium salt with the chemical formula (CH3)3N+(CH2)2OH.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Acyl cholines

Alternative Parents

Substituents

Acyl choline
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic salt
Organooxygen compound
Organic chloride salt
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organic molecular entity (CHEBI:80781 )

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

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

106683

KEGG Compound ID

C16889

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pahutoxin

METLIN ID

Not Available

PubChem Compound

119452

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kalmanzon E, Rahamim Y, Carmeli S, Barenholz Y, Zlotkin E: Endogenous regulation of the functional duality of pahutoxin, a marine trunkfish surfactant. Toxicon. 2004 Dec 15;44(8):939-42. doi: 10.1016/j.toxicon.2004.07.029. [PubMed:15530977 ]
Kalmanzon E, Rahamim Y, Barenholz Y, Carmeli S, Zlotkin E: Receptor-mediated toxicity of pahutoxin, a marine trunkfish surfactant. Toxicon. 2003 Jul;42(1):63-71. doi: 10.1016/s0041-0101(03)00101-6. [PubMed:12893062 ]

Showing NP-Card for Pahutoxin (NP0138933)

MOL for NP0138933 (Pahutoxin)

3D MOL for NP0138933 (Pahutoxin)

3D SDF for NP0138933 (Pahutoxin)

3D-SDF for NP0138933 (Pahutoxin)

PDB for NP0138933 (Pahutoxin)

3D PDB for NP0138933 (Pahutoxin)

SMILES for NP0138933 (Pahutoxin)

INCHI for NP0138933 (Pahutoxin)

Structure for NP0138933 (Pahutoxin)

3D Structure for NP0138933 (Pahutoxin)