NP-MRD: Showing NP-Card for (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0278545)

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Record Information

Version

2.0

Created at

2022-09-09 03:36:36 UTC

Updated at

2022-09-09 03:36:36 UTC

NP-MRD ID

NP0278545

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Description

Isophyllocactin belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid is found in Hylocereus monacanthus. (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid was first documented in 2016 (PMID: 26920267). Based on a literature review a small amount of articles have been published on Isophyllocactin (PMID: 32666336) (PMID: 34818747).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092205362D          

 45 48  0  0  1  0            999 V2000
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3175   -4.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 42 43  1  6  0  0  0
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  9 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309092205362D          

 45 48  0  0  1  0            999 V2000
    5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4684   -6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7233   -7.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1713   -7.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4263   -8.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2332   -8.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -9.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3643   -7.7565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1094   -6.9718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3024   -6.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0475   -6.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504   -7.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6614   -6.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1380   -4.6057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5505   -5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3755   -5.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1380   -6.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4736   -3.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    0.4125    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 23 34  1  0  0  0  0
 20 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 15 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
  9 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0278545

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(C=C2O)N(\C=C\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@H](C3)C(O)=O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N2O16/c30-16-7-14-11(5-15(26(41)42)29(14)2-1-10-3-12(24(37)38)28-13(4-10)25(39)40)6-17(16)44-27-23(36)22(35)21(34)18(45-27)9-43-20(33)8-19(31)32/h1-3,6-7,13,15,18,21-23,27,30,34-36H,4-5,8-9H2,(H,31,32)(H,37,38)(H,39,40)(H,41,42)/b2-1+/t13-,15+,18+,21+,22-,23+,27+/m0/s1

> <INCHI_KEY>
RCMQSTDOCANJCT-GARCTXKRSA-N

> <FORMULA>
C27H28N2O16

> <MOLECULAR_WEIGHT>
636.519

> <EXACT_MASS>
636.14388283

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
58.98709425084694

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydro-1H-indol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_LOGP>
-1.1571265836853744

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2929647603157735

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2199316313374404

> <JCHEM_PKA_STRONGEST_BASIC>
2.852425383395847

> <JCHEM_POLAR_SURFACE_AREA>
290.47999999999996

> <JCHEM_REFRACTIVITY>
143.2344

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(E)-2-[(2R)-2-carboxy-5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      16.004  -1.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      22.993  -8.436   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      21.962  -9.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.438 -11.045   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.408 -12.190   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.884 -13.654   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.853 -14.799   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.329 -16.264   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.835 -16.584   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.299 -17.408   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      19.347 -14.479   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      18.871 -13.014   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.365 -12.694   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.889 -11.229   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.334 -13.838   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.901 -11.870   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.524  -8.597   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.294  -9.931   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.834  -9.931   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      24.524 -11.265   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      25.151  -7.190   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.673   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.005   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      17.338   0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   44                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   39                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   35                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
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   23                                                       
CONECT   35   20   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   15                                                       
CONECT   40   11   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    9   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₈N₂O₁₆

Average Mass

636.5190 Da

Monoisotopic Mass

636.14388 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(C=C2O)N(\C=C\C2=CC(=N[C@@H](C2)C(O)=O)C(O)=O)[C@H](C3)C(O)=O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C27H28N2O16/c30-16-7-14-11(5-15(26(41)42)29(14)2-1-10-3-12(24(37)38)28-13(4-10)25(39)40)6-17(16)44-27-23(36)22(35)21(34)18(45-27)9-43-20(33)8-19(31)32/h1-3,6-7,13,15,18,21-23,27,30,34-36H,4-5,8-9H2,(H,31,32)(H,37,38)(H,39,40)(H,41,42)/b2-1+/t13-,15+,18+,21+,22-,23+,27+/m0/s1

InChI Key

RCMQSTDOCANJCT-GARCTXKRSA-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

Species Name	Source	Reference
Selenicereus monacanthus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
O-glycosyl compound
Glycosyl compound
Alpha-amino acid
Alpha-amino acid or derivatives
D-alpha-amino acid
Dihydropyridinecarboxylic acid derivative
Indole or derivatives
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Aralkylamine
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Hydropyridine
Oxane
Amino acid
Tertiary amine
Carboxylic acid ester
Secondary alcohol
Ketimine
Amino acid or derivatives
Acetal
Carboxylic acid
Allylamine
Enamine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Amine
Organopnictogen compound
Imine
Carbonyl group
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

101168512

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mosquera N, Cejudo-Bastante MJ, Heredia FJ, Hurtado N: Identification of New Betalains in Separated Betacyanin and Betaxanthin Fractions from Ulluco (Ullucus tuberosus Caldas) by HPLC-DAD-ESI-MS. Plant Foods Hum Nutr. 2020 Sep;75(3):434-440. doi: 10.1007/s11130-020-00837-9. [PubMed:32666336 ]
Roriz CL, Heleno SA, Alves MJ, Oliveira MBPP, Pinela J, Dias MI, Calhelha RC, Morales P, Ferreira ICFR, Barros L: Red pitaya (Hylocereus costaricensis) peel as a source of valuable molecules: Extraction optimization to recover natural colouring agents. Food Chem. 2022 Mar 15;372:131344. doi: 10.1016/j.foodchem.2021.131344. Epub 2021 Oct 7. [PubMed:34818747 ]
Fathordoobady F, Mirhosseini H, Selamat J, Manap MY: Effect of solvent type and ratio on betacyanins and antioxidant activity of extracts from Hylocereus polyrhizus flesh and peel by supercritical fluid extraction and solvent extraction. Food Chem. 2016 Jul 1;202:70-80. doi: 10.1016/j.foodchem.2016.01.121. Epub 2016 Jan 28. [PubMed:26920267 ]
LOTUS database [Link]

Showing NP-Card for (2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid (NP0278545)

MOL for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D MOL for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D SDF for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D-SDF for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

PDB for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D PDB for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

SMILES for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

INCHI for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

Structure for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)

3D Structure for NP0278545 ((2s)-4-[(1e)-2-[(2r)-2-carboxy-5-{[(2s,3r,4s,5s,6r)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-2,3-dihydroindol-1-yl]ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid)