NP-MRD: Showing NP-Card for agrocybyne A (NP0041075)

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Record Information

Version

2.0

Created at

2021-06-20 23:04:54 UTC

Updated at

2021-06-30 00:15:22 UTC

NP-MRD ID

NP0041075

Secondary Accession Numbers

None

Natural Product Identification

Common Name

agrocybyne A

Provided By

JEOL Database JEOL Logo

Description

agrocybyne A is found in Agrocybe praecox. agrocybyne A was first documented in 2012 (Fushimi, K., et al.). Based on a literature review very few articles have been published on octa-2,4-diynimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101043D          

 19 18  0  0  0  0            999 V2000
   -2.6030   -0.0105    1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035   -1.3947    1.0686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7281   -1.3726    0.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3962   -0.7443    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -0.2332    1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5010    0.4227    2.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    0.9356    2.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    1.5511    3.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1987    2.3439    4.5671 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6742    1.3596    3.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -0.0879    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9278    0.6376    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202    0.4718    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089   -1.8568    2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -2.0201    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -0.8531   -0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.4041   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    2.4965    4.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511    2.7899    5.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8 10  2  0  0  0  0
  5  4  3  0  0  0  0
  8  9  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  7  6  3  0  0  0  0
  2  1  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041075

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C#CC#CC([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H2,9,10)

> <INCHI_KEY>
NOLVHUDYFSBRFF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.166

> <EXACT_MASS>
135.068413914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
15.357551376428507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octa-2,4-diynamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.5744385373333332

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.308200073240076

> <JCHEM_PKA_STRONGEST_BASIC>
-2.127979900327249

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
40.872400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octa-2,4-diynamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.603  -0.011   1.278  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.003  -1.395   1.069  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.728  -1.373   0.227  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.396  -0.744   0.934  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.319  -0.233   1.508  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.501   0.423   2.243  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.421   0.936   2.819  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.522   1.551   3.510  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.199   2.344   4.567  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.674   1.360   3.153  0.00  0.00           O+0
HETATM   11  H   UNK     0      -3.541  -0.088   1.838  0.00  0.00           H+0
HETATM   12  H   UNK     0      -1.928   0.638   1.845  0.00  0.00           H+0
HETATM   13  H   UNK     0      -2.820   0.472   0.320  0.00  0.00           H+0
HETATM   14  H   UNK     0      -1.809  -1.857   2.044  0.00  0.00           H+0
HETATM   15  H   UNK     0      -2.748  -2.020   0.561  0.00  0.00           H+0
HETATM   16  H   UNK     0      -0.913  -0.853  -0.721  0.00  0.00           H+0
HETATM   17  H   UNK     0      -0.455  -2.404  -0.026  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.244   2.497   4.856  0.00  0.00           H+0
HETATM   19  H   UNK     0       4.951   2.790   5.072  0.00  0.00           H+0
CONECT    1    2   11   12   13                                             
CONECT    2    3    1   14   15                                             
CONECT    3    4    2   16   17                                             
CONECT    4    5    3                                                       
CONECT    5    6    4                                                       
CONECT    6    5    7                                                       
CONECT    7    8    6                                                       
CONECT    8    7   10    9                                                  
CONECT    9    8   18   19                                                  
CONECT   10    8                                                            
CONECT   11    1                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    2                                                            
CONECT   16    3                                                            
CONECT   17    3                                                            
CONECT   18    9                                                            
CONECT   19    9                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Value	Source
Octa-2,4-diynimidate	Generator

Chemical Formula

C₈H₉NO

Average Mass

135.1660 Da

Monoisotopic Mass

135.06841 Da

IUPAC Name

octa-2,4-diynamide

Traditional Name

octa-2,4-diynamide

CAS Registry Number

Not Available

SMILES

[H]N([H])C(=O)C#CC#CC([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C8H9NO/c1-2-3-4-5-6-7-8(9)10/h2-3H2,1H3,(H2,9,10)

InChI Key

NOLVHUDYFSBRFF-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agrocybe praecox	JEOL database	Fushimi, K., et al, Tetrahedron 68, 1262 (2012)

Chemical Taxonomy

Classification

Not classified

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	1.77	ALOGPS
logP	1.57	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.31	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.87 m³·mol⁻¹	ChemAxon
Polarizability	15.36 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

28289631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57328824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fushimi, K., et al. (2012). Fushimi, K., et al, Tetrahedron 68, 1262 (2012). Tetrahedron.

Showing NP-Card for agrocybyne A (NP0041075)

MOL for NP0041075 (agrocybyne A)

3D MOL for NP0041075 (agrocybyne A)

3D SDF for NP0041075 (agrocybyne A)

3D-SDF for NP0041075 (agrocybyne A)

PDB for NP0041075 (agrocybyne A)

3D PDB for NP0041075 (agrocybyne A)

SMILES for NP0041075 (agrocybyne A)

INCHI for NP0041075 (agrocybyne A)

Structure for NP0041075 (agrocybyne A)

3D Structure for NP0041075 (agrocybyne A)