NP-MRD: Showing NP-Card for Cacolide K (NP0331165)

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Record Information

Version

2.0

Created at

2022-11-21 17:55:43 UTC

Updated at

2024-09-03 04:14:47 UTC

NP-MRD ID

NP0331165

Natural Product DOI

https://doi.org/10.57994/0042

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cacolide K

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652311212218552D          

 35 36  0  0  1  0            999 V2000
   -5.2881   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -5.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -5.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -5.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -6.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -6.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -6.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1257   -6.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -5.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -5.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -4.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -4.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -6.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -3.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -3.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -3.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7335   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267   -4.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0392   -4.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8597   -4.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1952   -3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0157   -3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7103   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9622   -5.5984    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END


  Mrv1652311212218552D          

 35 36  0  0  1  0            999 V2000
   -5.2881   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8756   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1611   -4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -4.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -5.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -5.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -5.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177   -6.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -6.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -6.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1257   -6.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -5.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -5.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -4.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -4.4228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -6.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -4.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070   -4.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -3.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5901   -3.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -3.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7335   -3.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8197   -4.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6267   -4.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0392   -4.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8597   -4.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1952   -3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0157   -3.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7103   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4871   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9622   -5.5984    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 26 34  1  0  0  0  0
 28 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331165

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC\C(C)=C\CCC(C)(O)CCCC1=CC(=O)N(CC(O)=O)C1)CC1(O)OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO7/c1-19(8-5-9-20(2)15-27(34)16-21(3)25(32)35-27)10-6-12-26(4,33)13-7-11-22-14-23(29)28(17-22)18-24(30)31/h10,14,16,20,33-34H,5-9,11-13,15,17-18H2,1-4H3,(H,30,31)/b19-10+/t20-,26?,27?/m1/s1

> <INCHI_KEY>
PQTOFRXLUGMJLU-RVEHHAJRSA-N

> <FORMULA>
C27H41NO7

> <MOLECULAR_WEIGHT>
491.625

> <EXACT_MASS>
491.288302664

$$$$

HEADER    PROTEIN                                 21-NOV-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-22         0                                  
HETATM    1  C   UNK     0      -9.871  -8.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.101  -7.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.767  -7.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.434  -7.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.100  -7.962   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.100  -9.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.434 -10.272   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.766 -10.272   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.766 -11.812   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.433 -12.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.099 -11.812   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.235 -12.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.099 -10.272   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.235  -9.502   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.379  -8.471   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.671  -8.256   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.861 -10.909   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.393 -10.748   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.423 -11.892   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.713  -9.241   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.120  -8.615   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -8.331  -5.858   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.435  -6.422   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.768  -7.192   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.102  -6.422   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.436  -7.192   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -14.597  -8.723   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.103  -9.044   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -16.873  -7.710   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0     -18.405  -7.549   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -19.031  -6.142   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -20.563  -5.981   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -18.126  -4.896   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -15.843  -6.565   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -16.729 -10.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22   23                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    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   16   17                                             
CONECT   15   14   20                                                       
CONECT   16   14                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   15   21                                                  
CONECT   21   20                                                            
CONECT   22    2                                                            
CONECT   23    2   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   26                                                       
CONECT   35   28                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₁NO₇

Average Mass

491.6250 Da

Monoisotopic Mass

491.28830 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CCC\C(C)=C\CCC(C)(O)CCCC1=CC(=O)N(CC(O)=O)C1)CC1(O)OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C27H41NO7/c1-19(8-5-9-20(2)15-27(34)16-21(3)25(32)35-27)10-6-12-26(4,33)13-7-11-22-14-23(29)28(17-22)18-24(30)31/h10,14,16,20,33-34H,5-9,11-13,15,17-18H2,1-4H3,(H,30,31)/b19-10+/t20-,26?,27?/m1/s1

InChI Key

PQTOFRXLUGMJLU-RVEHHAJRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	a.salim@uq.edu.au	Not Available	Not Available	2022-11-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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

Not Available

References

General References

Not Available

Showing NP-Card for Cacolide K (NP0331165)

MOL for NP0331165 (Cacolide K)

3D MOL for NP0331165 (Cacolide K)

3D SDF for NP0331165 (Cacolide K)

3D-SDF for NP0331165 (Cacolide K)

PDB for NP0331165 (Cacolide K)

3D PDB for NP0331165 (Cacolide K)

SMILES for NP0331165 (Cacolide K)

INCHI for NP0331165 (Cacolide K)

Structure for NP0331165 (Cacolide K)

3D Structure for NP0331165 (Cacolide K)