NP-MRD: Showing NP-Card for Methylpheophorbide A (NP0141319)

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Record Information

Version

2.0

Created at

2022-06-29 22:44:26 UTC

Updated at

2022-06-29 22:44:26 UTC

NP-MRD ID

NP0141319

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Methylpheophorbide A

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200442D          

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    6.7344    1.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7113    2.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5484    3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1070    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1339    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    3.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    5.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2828    5.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4630    6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    6.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0361    7.4732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    8.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    2.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    1.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219    4.8037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639    4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    2.7348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6644   -0.9624    0.0000 C   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  2  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
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  5  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 18 29  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 37  1  0  0  0  0
 11 37  1  0  0  0  0
 37 38  2  0  0  0  0
  9 38  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
 10 44  1  0  0  0  0
  4 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O)C(C(=O)OC)\C(=C4\NC(=CC5=NC(=C2)C(C=C)=C5C)C(C)C4CCC(=O)OC)C3=N1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/b25-13?,27-14?,28-15?,33-31-

> <INCHI_KEY>
HUXSMOZWPXDRTN-BXJXNATASA-N

> <FORMULA>
C36H38N4O5

> <MOLECULAR_WEIGHT>
606.723

> <EXACT_MASS>
606.28422034

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0      10.048  -3.713   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.156  -2.458   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.797  -1.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.307  -0.754   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.484   0.776   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.084   1.417   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.042   0.284   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.099   0.766   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.007   1.852   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.542   2.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.538   3.865   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.630   5.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.532   6.356   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.998   5.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.084   7.329   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.261   8.859   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.771   9.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.526   7.821   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.469   7.339   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.561   6.253   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.919   4.853   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      13.052   3.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.571   1.867   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.394   4.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.090   6.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.133   7.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.794   3.924   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.050   4.816   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       8.484   6.688   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.412  10.563   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.128   9.902   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.464  11.405   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.331  12.447   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.861  11.987   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.667  13.950   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.534  14.993   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.002   4.344   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       6.910   3.100   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.053   7.820   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.081   8.967   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.546   8.137   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.067   9.600   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.090   5.105   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.298   1.417   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.440  -1.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    3    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   44                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22    5                                                       
CONECT   24   22   25   27                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27                                                            
CONECT   29   18   15                                                       
CONECT   30   17                                                            
CONECT   31   16   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
CONECT   37   14   11   38                                                  
CONECT   38   37    9                                                       
CONECT   39   13   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   12                                                            
CONECT   44   10                                                            
CONECT   45    4                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈N₄O₅

Average Mass

606.7230 Da

Monoisotopic Mass

606.28422 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O)C(C(=O)OC)\C(=C4\NC(=CC5=NC(=C2)C(C=C)=C5C)C(C)C4CCC(=O)OC)C3=N1

InChI Identifier

InChI=1S/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,39,42H,1,10-12H2,2-8H3/b25-13?,27-14?,28-15?,33-31-

InChI Key

HUXSMOZWPXDRTN-BXJXNATASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 Methylpheophorbide A (NP0141319)

MOL for NP0141319 (Methylpheophorbide A)

3D MOL for NP0141319 (Methylpheophorbide A)

3D SDF for NP0141319 (Methylpheophorbide A)

3D-SDF for NP0141319 (Methylpheophorbide A)

PDB for NP0141319 (Methylpheophorbide A)

3D PDB for NP0141319 (Methylpheophorbide A)

SMILES for NP0141319 (Methylpheophorbide A)

INCHI for NP0141319 (Methylpheophorbide A)

Structure for NP0141319 (Methylpheophorbide A)

3D Structure for NP0141319 (Methylpheophorbide A)