NP-MRD: Showing NP-Card for Symphyocladin M (NP0331097)

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Record Information

Version

2.0

Created at

2022-10-24 20:18:55 UTC

Updated at

2024-09-03 04:15:26 UTC

NP-MRD ID

NP0331097

Natural Product DOI

https://doi.org/10.57994/0263

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Symphyocladin M

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310242222182D          

 28 28  0  0  0  0            999 V2000
   -1.8792    2.3352    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.0521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    1.0806    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    2.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  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
  7 11  2  0  0  0  0
  6 12  2  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
 13 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END


  Mrv1652310242222182D          

 28 28  0  0  0  0            999 V2000
   -1.8792    2.3352    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -0.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -0.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1704   -1.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792   -1.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8080    0.1922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607   -1.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449   -3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -3.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227   -2.2541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8270   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0860   -0.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3015    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826   -0.0521    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708    1.0806    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986    2.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2201    2.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911    3.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  1  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
  7 11  2  0  0  0  0
  6 12  2  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
 13 16  2  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331097

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C(=C\C(=O)OC)\C(CC1=C(Br)C(O)=C(O)C(Br)=C1Br)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H17Br3O8/c1-4-28-17(25)8(6-10(21)26-2)7(16(24)27-3)5-9-11(18)13(20)15(23)14(22)12(9)19/h6-7,22-23H,4-5H2,1-3H3/b8-6+

> <INCHI_KEY>
MRVHMGHYKLWMRT-SOFGYWHQSA-N

> <FORMULA>
C17H17Br3O8

> <MOLECULAR_WEIGHT>
589.027

> <EXACT_MASS>
585.847357

$$$$

HEADER    PROTEIN                                 24-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-OCT-22         0                                  
HETATM    1 Br   UNK     0      -3.508   4.359   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0      -4.717   3.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.793   1.779   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.276   1.045   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.940  -0.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.098  -1.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.639  -1.232   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.261  -1.503   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.785  -3.055   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.294  -3.359   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.242   0.359   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.780  -3.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.885  -4.545   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.190  -6.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.649  -6.574   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.282  -4.208   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.544  -1.460   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.160  -0.574   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.259  -1.349   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.400  -3.153   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.163   1.076   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      -7.434  -0.097   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0      -7.457   1.910   0.000  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -9.092   2.017   0.000  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -7.381   3.449   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.584   4.514   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.011   4.152   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.957   5.757   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7                                                            
CONECT   12    6   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    5   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17                                                            
CONECT   21    3   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    2   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈N₂O₄

Average Mass

396.4870 Da

Monoisotopic Mass

396.20491 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO\C=C(/[C@H]1C[C@H]2N(CCC3=C2NC2=CC=CC(OC)=C32)C[C@@H]1C=C)C(=O)OC

InChI Identifier

InChI=1S/C23H28N2O4/c1-5-14-12-25-10-9-15-21-18(7-6-8-20(21)28-3)24-22(15)19(25)11-16(14)17(13-27-2)23(26)29-4/h5-8,13-14,16,19,24H,1,9-12H2,2-4H3/b17-13+/t14-,16-,19+/m0/s1

InChI Key

JGZKIGWXPPFMRG-CGJCNEAHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 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
1D NMR	¹H NMR Spectrum (1D, 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 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
1D NMR	¹H NMR Spectrum (1D, 600 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

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

Showing NP-Card for Symphyocladin M (NP0331097)

MOL for NP0331097 (Symphyocladin M)

3D MOL for NP0331097 (Symphyocladin M)

3D SDF for NP0331097 (Symphyocladin M)

3D-SDF for NP0331097 (Symphyocladin M)

PDB for NP0331097 (Symphyocladin M)

3D PDB for NP0331097 (Symphyocladin M)

SMILES for NP0331097 (Symphyocladin M)

INCHI for NP0331097 (Symphyocladin M)

Structure for NP0331097 (Symphyocladin M)

3D Structure for NP0331097 (Symphyocladin M)