NP-MRD: Showing NP-Card for (3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid (NP0212746)

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Record Information

Version

2.0

Created at

2022-09-05 11:30:30 UTC

Updated at

2022-09-05 11:30:30 UTC

NP-MRD ID

NP0212746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid

Description

(3E,5E)-N-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on (3E,5E)-N-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
    8.6315    3.2837   -1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674    2.4174   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    1.4279   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    0.5968    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573   -0.4116    0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.1461    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -1.0692    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.8290   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3237   -1.7341   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.5813   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312   -0.2878   -0.6186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045    0.8614   -1.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413   -0.1081    0.2732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -1.1305    0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -1.4815    0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4118   -0.2884    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -0.0124    1.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0784    1.1119    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9801    1.9254    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1031    1.6558   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180    0.5275   -0.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    4.0405   -1.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9099   -1.4002    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -0.3630    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382    0.7755    0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -2.0191   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6272    0.1006    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -2.6632   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -1.6336   -2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -2.4514   -0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    1.7333   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122   -0.7734    2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -2.0590    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2898   -1.8239   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -2.2611    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3651   -0.6694    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7705    1.3274    1.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6134    2.8188   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393    2.3015   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    0.2919   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  3  0
  3  2  1  0
  2  1  3  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
 12 31  1  0
 10 29  1  0
 10 30  1  0
  9 28  1  0
  8 27  1  0
  7 26  1  0
  6 25  1  0
  5 23  1  0
  5 24  1  0
  1 22  1  0
 14 32  1  0
 14 33  1  0
 15 34  1  0
 15 35  1  0
 17 36  1  0
 18 37  1  0
 19 38  1  0
 20 39  1  0
 21 40  1  0
M  END


  Mrv1652309052213302D          

 21 21  0  0  0  0            999 V2000
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(C\C=C\C=C\CC#CC#C)=NCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO/c1-2-3-4-5-6-7-8-12-15-19(21)20-17-16-18-13-10-9-11-14-18/h1,6-14H,5,15-17H2,(H,20,21)/b7-6+,12-8+

> <INCHI_KEY>
QYMNUJWMRMJXNC-ZYUHXDNHSA-N

> <FORMULA>
C19H19NO

> <MOLECULAR_WEIGHT>
277.367

> <EXACT_MASS>
277.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.263776659913304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E)-N-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid

> <JCHEM_LOGP>
3.6174702101199157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.110822989171218

> <JCHEM_PKA_STRONGEST_BASIC>
6.2873336015363925

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
90.74300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-N-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Value	Source
(3E,5E)-N-(2-Phenylethyl)undeca-3,5-dien-8,10-diynimidate	Generator

Chemical Formula

C₁₉H₁₉NO

Average Mass

277.3670 Da

Monoisotopic Mass

277.14666 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC(C\C=C\C=C\CC#CC#C)=NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C19H19NO/c1-2-3-4-5-6-7-8-12-15-19(21)20-17-16-18-13-10-9-11-14-18/h1,6-14H,5,15-17H2,(H,20,21)/b7-6+,12-8+

InChI Key

QYMNUJWMRMJXNC-ZYUHXDNHSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Acetylide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

59650600

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

LOTUS database [Link]

Showing NP-Card for (3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid (NP0212746)

MOL for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

3D MOL for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

3D SDF for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

3D-SDF for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

PDB for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

3D PDB for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

SMILES for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

INCHI for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

Structure for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)

3D Structure for NP0212746 ((3e,5e)-n-(2-phenylethyl)undeca-3,5-dien-8,10-diynimidic acid)