NP-MRD: Showing NP-Card for Symphyocladin P (NP0331095)

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Record Information

Version

2.0

Created at

2022-10-24 20:18:07 UTC

Updated at

2024-09-03 04:15:26 UTC

NP-MRD ID

NP0331095

Natural Product DOI

https://doi.org/10.57994/0261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Symphyocladin P

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652310242222182D          

 22 22  0  0  0  0            999 V2000
    0.9936   -1.9681    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2510   -1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -3.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7216   -1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9387   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077   -1.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -2.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    0.8292    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    1.1672    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0585   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6086   -1.6301    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
  7  9  2  0  0  0  0
  6 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC1=C(Br)C(O)=C(O)C(Br)=C1Br)C(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11Br3O6/c1-4(12(19)20)5(13(21)22-2)3-6-7(14)9(16)11(18)10(17)8(6)15/h5,17-18H,1,3H2,2H3,(H,19,20)

> <INCHI_KEY>
MJLPJEZHAGNGTC-UHFFFAOYSA-N

> <FORMULA>
C13H11Br3O6

> <MOLECULAR_WEIGHT>
502.937

> <EXACT_MASS>
499.810577

$$$$

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       1.855  -3.674   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0       2.335  -2.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.308  -1.063   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.199  -1.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.679  -2.841   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.187  -3.157   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.175  -4.935   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.641  -5.768   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.214  -2.009   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.347  -3.989   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.752  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.001  -3.719   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.133  -5.452   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.789   0.400   0.000  0.00  0.00           C+0
HETATM   16 Br   UNK     0       0.762   1.548   0.000  0.00  0.00          Br+0
HETATM   17  C   UNK     0       3.296   0.716   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       3.777   2.179   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       4.323  -0.432   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.830  -0.117   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.843  -1.895   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.869  -3.043   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6                                                            
CONECT   11    5   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
CONECT   15    3   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19    2   22                                                  
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆N₂O₅

Average Mass

398.4590 Da

Monoisotopic Mass

398.18417 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H]([C@@H](CN1CC[C@@]21C(=O)NC2=CC=CC(O)=C12)C=C)C(=C/OC)\C(=O)OC

InChI Identifier

InChI=1S/C22H26N2O5/c1-4-13-11-24-9-8-22(19-16(23-21(22)27)6-5-7-17(19)25)18(24)10-14(13)15(12-28-2)20(26)29-3/h4-7,12-14,18,25H,1,8-11H2,2-3H3,(H,23,27)/b15-12+/t13-,14+,18-,22-/m1/s1

InChI Key

ZAGQCSXJMXZCJN-UKBVIRROSA-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
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
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
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
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
1D NMR	¹³C NMR Spectrum (1D, 151 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

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 P (NP0331095)

MOL for NP0331095 (Symphyocladin P)

3D MOL for NP0331095 (Symphyocladin P)

3D SDF for NP0331095 (Symphyocladin P)

3D-SDF for NP0331095 (Symphyocladin P)

PDB for NP0331095 (Symphyocladin P)

3D PDB for NP0331095 (Symphyocladin P)

SMILES for NP0331095 (Symphyocladin P)

INCHI for NP0331095 (Symphyocladin P)

Structure for NP0331095 (Symphyocladin P)

3D Structure for NP0331095 (Symphyocladin P)