NP-MRD: Showing NP-Card for 132(R)-hydroxypheophorbide-a ethyl ester (NP0332135)

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Record Information

Version

1.0

Created at

2023-11-23 12:07:12 UTC

Updated at

2024-05-11 00:25:54 UTC

NP-MRD ID

NP0332135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

132(R)-hydroxypheophorbide-a ethyl ester

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 11232312072D          

 47 52  0  0  1  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1565   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6268   -0.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6140   -3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391   -3.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -4.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5922   -2.5487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -4.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124   -4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4140   -3.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693   -4.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5872   -3.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0123   -2.7745    0.0000 N   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
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 31 30  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 31 36  1  1  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
  6 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 37 45  1  0  0  0  0
 45 46  2  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
M  END


  Mrv2104 11232312072D          

 47 52  0  0  1  0            999 V2000
   -0.2726   -3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -2.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -0.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7663    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7501   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8754   -1.9194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5098   -2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2838   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9182   -2.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6921   -2.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3265   -2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1005   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -3.5015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3391   -3.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -4.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7374   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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 10 11  2  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
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 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
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 32 33  1  0  0  0  0
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 32 35  2  0  0  0  0
 31 36  1  1  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
  6 39  2  0  0  0  0
 39 40  1  0  0  0  0
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 30 46  1  0  0  0  0
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 42 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)CC[C@H]1[C@H](C)C2=N\C\1=C1/C3=C(C(C)=C(N3)\C=C3/N=C(C=C4N\C(=C\2)C(C)=C4C=C)C(C)=C3CC)C(=O)[C@@]1(O)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N4O6/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)47-11-3)33(40-26)32-34-31(35(43)37(32,45)36(44)46-8)20(7)27(41-34)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,38,41,45H,1,10-13H2,2-8H3/b24-14+,25-15-,26-14-,27-16-,28-15+,29-16-,33-32+/t19-,23-,37+/m0/s1

> <INCHI_KEY>
QNCLLPOKTCYYFJ-DXVDJHNOSA-N

> <FORMULA>
C37H40N4O6

> <MOLECULAR_WEIGHT>
636.749

> <EXACT_MASS>
636.294785024

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
72.36276608046502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

> <JCHEM_LOGP>
6.939922434000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.819500958314999

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.749424015544905

> <JCHEM_PKA_STRONGEST_BASIC>
5.433277636205405

> <JCHEM_POLAR_SURFACE_AREA>
147.26000000000002

> <JCHEM_REFRACTIVITY>
178.22870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-NOV-23         0                                  
HETATM    1  C   UNK     0      -0.509  -5.806   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.570  -4.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.733  -3.445   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.833  -1.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.351  -0.924   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.325  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.297   0.221   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.631   0.992   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.010  -0.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.026  -1.685   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.559  -3.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.547  -0.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.369  -1.903   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.117   0.829   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.933   1.814   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.867  -0.142   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.637  -1.476   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.068  -2.046   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.370  -1.224   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.967  -3.583   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.152  -4.567   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.596  -4.034   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.781  -5.018   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.225  -4.485   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.410  -5.469   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.854  -4.936   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.520  -6.536   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       8.653  -2.660   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       9.475  -3.962   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.503  -5.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.167  -7.102   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.479  -6.297   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.833  -7.032   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.874  -8.571   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.439  -4.758   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      10.104  -8.324   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.050  -8.162   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.251  -9.689   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       3.147  -2.831   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       2.163  -4.015   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.933  -5.349   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.506  -6.239   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.169  -7.629   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.435  -8.983   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.696  -7.428   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.976  -5.914   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       5.623  -5.179   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   39                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14    8                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28   17   29                                                       
CONECT   29   28   20   30                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30   32   36   37                                             
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   31   38   45                                                  
CONECT   38   37                                                            
CONECT   39    6   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37   46                                                  
CONECT   46   45   30   47                                                  
CONECT   47   46   42                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀N₄O₆

Average Mass

636.7490 Da

Monoisotopic Mass

636.29479 Da

IUPAC Name

methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-3-hydroxy-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC[C@H]1[C@H](C)C2=N\C\1=C1/C3=C(C(C)=C(N3)\C=C3/N=C(C=C4N\C(=C\2)C(C)=C4C=C)C(C)=C3CC)C(=O)[C@@]1(O)C(=O)OC

InChI Identifier

InChI=1S/C37H40N4O6/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)47-11-3)33(40-26)32-34-31(35(43)37(32,45)36(44)46-8)20(7)27(41-34)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,38,41,45H,1,10-13H2,2-8H3/b24-14+,25-15-,26-14-,27-16-,28-15+,29-16-,33-32+/t19-,23-,37+/m0/s1

InChI Key

QNCLLPOKTCYYFJ-DXVDJHNOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCl3, experimental)	kdyang@163.com	Guangxi University	Kedi Yang	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
ptilosperma		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
logP	6.94	ChemAxon
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	5.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.23 m³·mol⁻¹	ChemAxon
Polarizability	72.36 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ma S, Weng M, Yang T, Ge L, Yang K: Triterpenes and Pheophorbides from Camellia ptilosperma and Their Cytotoxicity, Photocytotoxicity, and Photodynamic Antibacterial Activity. Molecules. 2023 Oct 12;28(20):7058. doi: 10.3390/molecules28207058. [PubMed:37894536 ]

Showing NP-Card for 132(R)-hydroxypheophorbide-a ethyl ester (NP0332135)

MOL for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

3D MOL for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

3D SDF for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

3D-SDF for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

PDB for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

3D PDB for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

SMILES for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

INCHI for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

Structure for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)

3D Structure for NP0332135 (132(R)-hydroxypheophorbide-a ethyl ester)