NP-MRD: Showing NP-Card for Taveuniamide F (NP0332578)

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Record Information

Version

2.0

Created at

2024-02-25 04:01:13 UTC

Updated at

2024-09-03 04:19:40 UTC

NP-MRD ID

NP0332578

Natural Product DOI

https://doi.org/10.57994/1838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taveuniamide F

Description

(Z)-N-[(1Z,8R)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). Taveuniamide F was first documented in 2023 (PMID: 38248654). Based on a literature review very few articles have been published on (Z)-N-[(1Z,8R)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]ethanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02252404012D          

 24 23  0  0  1  0            999 V2000
    3.3296    6.0474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    6.0474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    4.3974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3309    4.8099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    2.7474    0.0000 Cl  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  0  0  0  0
  4  6  1  0  0  0  0
  6  7  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(Cl)=C(\[H])C#CCCC[C@@H](CCCCCCC(Cl)Cl)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26Cl3NO/c1-15(22)21-16(11-7-3-2-6-10-14-18)12-8-4-5-9-13-17(19)20/h10,14,16-17H,3-5,7-9,11-13H2,1H3,(H,21,22)/b14-10+/t16-/m0/s1

> <INCHI_KEY>
ARWYVRRMHQNULF-DKGMDFAASA-N

> <FORMULA>
C17H26Cl3NO

> <MOLECULAR_WEIGHT>
366.75

> <EXACT_MASS>
365.1079976

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55095045239779

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1E,8R)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]acetamide

> <JCHEM_LOGP>
5.413330398666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.16576200066005

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2112415970638255

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
97.93929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,8R)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-24         0                                  
HETATM    1 Cl   UNK     0       6.215  11.288   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       7.549  10.518   0.000  0.00  0.00           C+0
HETATM    3  H   UNK     0       8.883  11.288   0.000  0.00  0.00           H+0
HETATM    4  C   UNK     0       7.549   8.978   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       6.215   8.208   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       8.883   8.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.551   7.438   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.551   8.978   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      14.217   9.748   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.884   8.978   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.217  11.288   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.552   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   23 Cl   UNK     0      26.220   7.438   0.000  0.00  0.00          Cl+0
HETATM   24 Cl   UNK     0      24.887   5.128   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
(Z)-N-[(1Z,8R)-1,15,15-Trichloropentadec-1-en-3-yn-8-yl]ethanimidate	Generator

Chemical Formula

C₁₇H₂₆Cl₃NO

Average Mass

366.7500 Da

Monoisotopic Mass

365.10800 Da

IUPAC Name

N-[(1E,8R)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]acetamide

Traditional Name

N-[(1E,8R)-1,15,15-trichloropentadec-1-en-3-yn-8-yl]acetamide

CAS Registry Number

Not Available

SMILES

[H]\C(Cl)=C(\[H])C#CCCC[C@@H](CCCCCCC(Cl)Cl)NC(C)=O

InChI Identifier

InChI=1S/C17H26Cl3NO/c1-15(22)21-16(11-7-3-2-6-10-14-18)12-8-4-5-9-13-17(19)20/h10,14,16-17H,3-5,7-9,11-13H2,1H3,(H,21,22)/b14-10+/t16-/m0/s1

InChI Key

ARWYVRRMHQNULF-DKGMDFAASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	lobna.abdelmageed@outlook.com	University of Florida	Hendrik Luesch	2024-05-02	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. VPG14-26		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboximidic acids and derivatives

Sub Class

Carboximidic acids

Direct Parent

Carboximidic acids

Alternative Parents

Substituents

Carboximidic acid
Vinyl chloride
Vinyl halide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Haloalkene
Chloroalkene
Alkyl halide
Alkyl chloride
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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	5.41	ChemAxon
pKa (Strongest Acidic)	15.17	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.1 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	97.94 m³·mol⁻¹	ChemAxon
Polarizability	40.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

162943868

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Taveuniamide F (NP0332578)

MOL for NP0332578 (Taveuniamide F)

3D MOL for NP0332578 (Taveuniamide F)

3D SDF for NP0332578 (Taveuniamide F)

3D-SDF for NP0332578 (Taveuniamide F)

PDB for NP0332578 (Taveuniamide F)

3D PDB for NP0332578 (Taveuniamide F)

SMILES for NP0332578 (Taveuniamide F)

INCHI for NP0332578 (Taveuniamide F)

Structure for NP0332578 (Taveuniamide F)

3D Structure for NP0332578 (Taveuniamide F)