NP-MRD: Showing NP-Card for 15-O-Ethyldysidealactam C (NP0331290)

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Record Information

Version

1.0

Created at

2022-12-22 09:08:55 UTC

Updated at

2024-04-19 09:35:50 UTC

NP-MRD ID

NP0331290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-O-Ethyldysidealactam C

Description

Based on a literature review very few articles have been published on CHEMBL4648712.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311162218572D          

 25 27  0  0  1  0            999 V2000
    1.7756   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0050   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -4.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -2.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849   -2.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5249   -0.9498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  1  6  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC3=C([C@@H](OCC)N(CC(O)=O)C3=O)[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO4/c1-5-24-17-15-12(16(23)20(17)11-14(21)22)7-8-13-18(2,3)9-6-10-19(13,15)4/h13,17H,5-11H2,1-4H3,(H,21,22)/t13-,17+,19-/m0/s1

> <INCHI_KEY>
RLSSSEMYLJXEIM-IRWQIABSSA-N

> <FORMULA>
C19H29NO4

> <MOLECULAR_WEIGHT>
335.444

> <EXACT_MASS>
335.209658418

$$$$

HEADER    PROTEIN                                 16-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-NOV-22         0                                  
HETATM    1  C   UNK     0       3.314  -5.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.042  -3.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.770  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959  -0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.420  -1.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.692  -2.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.503  -3.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.509  -4.885   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.876  -6.381   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.355  -6.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.722  -8.306   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.083  -4.303   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.226  -5.114   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.583  -4.386   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.892  -5.198   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.631  -2.847   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.196  -2.767   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.980  -1.773   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       5.582  -3.613   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       6.310  -2.256   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.995  -0.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.740  -1.684   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.121  -3.565   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.393  -4.922   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.854  -4.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   25                                             
CONECT    3    2    4   19   20                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    6   18                                                  
CONECT   18   17                                                            
CONECT   19    3                                                            
CONECT   20    3   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₉NO₄

Average Mass

335.4440 Da

Monoisotopic Mass

335.20966 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC3=C([C@@H](OCC)N(CC(O)=O)C3=O)[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C19H29NO4/c1-5-24-17-15-12(16(23)20(17)11-14(21)22)7-8-13-18(2,3)9-6-10-19(13,15)4/h13,17H,5-11H2,1-4H3,(H,21,22)/t13-,17+,19-/m0/s1

InChI Key

RLSSSEMYLJXEIM-IRWQIABSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	r.capon@imb.uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.91 MHz, CD₃OD, 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

Not Available

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

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

156020872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-O-Ethyldysidealactam C (NP0331290)

MOL for NP0331290 (15-O-Ethyldysidealactam C)

3D MOL for NP0331290 (15-O-Ethyldysidealactam C)

3D SDF for NP0331290 (15-O-Ethyldysidealactam C)

3D-SDF for NP0331290 (15-O-Ethyldysidealactam C)

PDB for NP0331290 (15-O-Ethyldysidealactam C)

3D PDB for NP0331290 (15-O-Ethyldysidealactam C)

SMILES for NP0331290 (15-O-Ethyldysidealactam C)

INCHI for NP0331290 (15-O-Ethyldysidealactam C)

Structure for NP0331290 (15-O-Ethyldysidealactam C)

3D Structure for NP0331290 (15-O-Ethyldysidealactam C)