NP-MRD: Showing NP-Card for Musa cavendish Fluorescent chlorophyll catabolite 56 (NP0086271)

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Record Information

Version

2.0

Created at

2022-04-29 06:36:14 UTC

Updated at

2022-04-29 06:36:14 UTC

NP-MRD ID

NP0086271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Musa cavendish Fluorescent chlorophyll catabolite 56

Description

Musa cavendish Fluorescent chlorophyll catabolite 56 is found in Musa cavendish. Based on a literature review very few articles have been published on (2S,3R,4R)-3-[(3-{5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-2-[(5R,6R)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-4-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208362D          

 60 65  0  0  1  0            999 V2000
   -2.5812   -3.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0000   -2.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7144   -2.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4681   -2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -0.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7224   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1018    3.5955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6088    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7444    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0542   -0.6674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3869   -2.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  4  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
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 25 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
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  6  0  0  0
 22 37  2  0  0  0  0
 19 38  1  0  0  0  0
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 12 59  1  0  0  0  0
 10 60  1  0  0  0  0
  3 60  1  0  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0086271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@H]1[C@H](C2=C(CCC(=O)O[C@@H]3[C@H](O)C=C(O[C@@H]3C(O)=O)C(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O14/c1-7-20-16(2)24(46-39(20)52)12-23-18(4)22(8-9-30(50)60-37-28(49)14-29(40(53)54)59-38(37)41(55)56)34(44-23)32-33(42(57)58-6)36(51)31-19(5)25(45-35(31)32)13-26-21(10-11-47)17(3)27(15-48)43-26/h7,14-15,24,28,32-33,37-38,43-45,47,49H,1,8-13H2,2-6H3,(H,46,52)(H,53,54)(H,55,56)/t24?,28-,32-,33-,37-,38+/m1/s1

> <INCHI_KEY>
CMOYWBSQOBMGNL-RMXVNAFKSA-N

> <FORMULA>
C42H46N4O14

> <MOLECULAR_WEIGHT>
830.844

> <EXACT_MASS>
830.301052177

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07163338525078

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R)-3-[(3-{5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R,6R)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-4-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
1.338753573666667

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5491834618762765

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.880271615556347

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4436448346879676

> <JCHEM_POLAR_SURFACE_AREA>
287.5

> <JCHEM_REFRACTIVITY>
215.32360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R)-3-[(3-{5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R,6R)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-4-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -4.818  -7.454   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.572  -6.548   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.733  -5.017   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.067  -4.247   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.474  -4.873   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.747  -2.741   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.777  -1.596   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.284  -1.916   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.314  -0.772   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.215  -2.580   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.445  -1.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.905  -1.246   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.476  -3.956   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.929   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.405   1.465   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.500   2.711   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.960   2.711   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.190   4.044   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.960   5.378   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.190   6.712   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.350   6.712   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.120   8.045   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.350   9.379   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.120  10.713   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       0.190   9.379   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.660   8.045   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.430   6.712   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.970   6.712   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.740   8.045   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.740   5.378   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.660   5.378   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.120   5.378   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.350   4.044   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       2.500   5.378   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.405   3.956   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.405   5.496   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.870   3.481   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.116   4.386   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.523   3.759   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.856   4.529   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.017   6.061   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.001   3.499   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.507   3.819   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.537   2.675   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.374   2.092   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       7.843   2.253   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      10.144   0.758   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       4.870   1.941   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.374  -1.246   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.144  -2.580   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       7.684  -2.580   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.144   0.088   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.405  -3.956   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0      -0.000   0.000   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -2.589  -3.986   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   60                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    6   11   60                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   59                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   57                                                  
CONECT   16   15   17   59                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19   51                                                  
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35                                                       
CONECT   35   34   24   36                                                  
CONECT   36   35                                                            
CONECT   37   22                                                            
CONECT   38   19   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   51                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49   50                                                  
CONECT   49   48   42                                                       
CONECT   50   48                                                            
CONECT   51   40   18                                                       
CONECT   52   17   53   57                                                  
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53                                                            
CONECT   57   52   15   58                                                  
CONECT   58   57                                                            
CONECT   59   16   12                                                       
CONECT   60   10    3                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R)-3-[(3-{5-[(4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-yl)methyl]-2-[(5R,6R)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-4-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylate	Generator

Chemical Formula

C₄₂H₄₆N₄O₁₄

Average Mass

830.8440 Da

Monoisotopic Mass

830.30105 Da

IUPAC Name

(2S,3R,4R)-3-[(3-{5-[(4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)methyl]-2-[(5R,6R)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,4H,5H,6H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-4-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

Traditional Name

(2S,3R,4R)-3-[(3-{5-[(4-ethenyl-3-methyl-5-oxo-1,2-dihydropyrrol-2-yl)methyl]-2-[(5R,6R)-2-{[5-formyl-3-(2-hydroxyethyl)-4-methyl-1H-pyrrol-2-yl]methyl}-5-(methoxycarbonyl)-3-methyl-4-oxo-1H,5H,6H-cyclopenta[b]pyrrol-6-yl]-4-methyl-1H-pyrrol-3-yl}propanoyl)oxy]-4-hydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@H]1[C@H](C2=C(CCC(=O)O[C@@H]3[C@H](O)C=C(O[C@@H]3C(O)=O)C(O)=O)C(C)=C(CC3NC(=O)C(C=C)=C3C)N2)C2=C(C(C)=C(CC3=C(CCO)C(C)=C(N3)C=O)N2)C1=O

InChI Identifier

InChI=1S/C42H46N4O14/c1-7-20-16(2)24(46-39(20)52)12-23-18(4)22(8-9-30(50)60-37-28(49)14-29(40(53)54)59-38(37)41(55)56)34(44-23)32-33(42(57)58-6)36(51)31-19(5)25(45-35(31)32)13-26-21(10-11-47)17(3)27(15-48)43-26/h7,14-15,24,28,32-33,37-38,43-45,47,49H,1,8-13H2,2-6H3,(H,46,52)(H,53,54)(H,55,56)/t24?,28-,32-,33-,37-,38+/m1/s1

InChI Key

CMOYWBSQOBMGNL-RMXVNAFKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Musa cavendish	Plant	KNApSAcK

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	2.5	ALOGPS
logP	1.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	287.5 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	215.32 m³·mol⁻¹	ChemAxon
Polarizability	86.07 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056448

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163183940

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Musa cavendish Fluorescent chlorophyll catabolite 56 (NP0086271)

MOL for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

3D MOL for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

3D SDF for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

3D-SDF for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

PDB for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

3D PDB for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

SMILES for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

INCHI for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

Structure for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)

3D Structure for NP0086271 (Musa cavendish Fluorescent chlorophyll catabolite 56)