NP-MRD: Showing NP-Card for 4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid (NP0153101)

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Record Information

Version

2.0

Created at

2022-09-02 09:42:12 UTC

Updated at

2022-09-02 09:42:12 UTC

NP-MRD ID

NP0153101

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

Description

Neobetanin belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid is found in Beta vulgaris, Lepismium warmingianum and Opuntia ficus-indica. 4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid was first documented in 2019 (PMID: 31413395). Based on a literature review a small amount of articles have been published on Neobetanin (PMID: 35303651) (PMID: 35163170) (PMID: 31945132) (PMID: 31244196).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211422D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022211422D          

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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  2  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
  6 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 35 39  2  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153101

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+

> <INCHI_KEY>
JGRJFJIJVQCUMW-OWOJBTEDSA-N

> <FORMULA>
C24H24N2O13

> <MOLECULAR_WEIGHT>
548.457

> <EXACT_MASS>
548.127838841

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
52.422388653725285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(E)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.08707355200000047

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3770469314496863

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.732648404738295

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395365880349

> <JCHEM_POLAR_SURFACE_AREA>
247.64

> <JCHEM_REFRACTIVITY>
126.8045

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       0.777   8.411   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.253   6.946   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.759   6.626   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.333   3.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.591  -4.383   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.925  -5.153   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259  -7.463   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.592  -6.693   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.090   0.031   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.090  -2.637   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.821   5.297   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.297   6.762   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -4.852   4.153   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -1.284   6.122   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   10   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29    9   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    6   35                                                       
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35    4                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₄N₂O₁₃

Average Mass

548.4570 Da

Monoisotopic Mass

548.12784 Da

IUPAC Name

4-[(E)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-indol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

Traditional Name

4-[(E)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2=C(O)C=C3N(\C=C\C4=CC(=NC(=C4)C(O)=O)C(O)=O)C(CC3=C2)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C24H24N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-6-10-5-14(23(36)37)26(13(10)7-15(16)28)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-4,6-7,14,17-20,24,27-31H,5,8H2,(H,32,33)(H,34,35)(H,36,37)/b2-1+

InChI Key

JGRJFJIJVQCUMW-OWOJBTEDSA-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
Beta vulgaris	LOTUS Database	35616633
Lepismium warmingianum	LOTUS Database	35616633
Opuntia ficus-indica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Indolecarboxylic acid derivative
Indolecarboxylic acid
Hexose monosaccharide
O-glycosyl compound
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Indole or derivatives
Tertiary aliphatic/aromatic amine
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Pyridine
Oxane
Monosaccharide
Heteroaromatic compound
Amino acid
Tertiary amine
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Enamine
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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
logP	-0.15	ALOGPS
logP	-0.087	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	247.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	126.8 m³·mol⁻¹	ChemAxon
Polarizability	52.42 Å³	ChemAxon
Number of Rings	4	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

C00057514

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

131750867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fernando GSN, Sergeeva NN, Frutos MJ, Marshall LJ, Boesch C: Novel approach for purification of major betalains using flash chromatography and comparison of radical scavenging and antioxidant activities. Food Chem. 2022 Aug 15;385:132632. doi: 10.1016/j.foodchem.2022.132632. Epub 2022 Mar 5. [PubMed:35303651 ]
Sutor-Swiezy K, Antonik M, Proszek J, Nemzer B, Pietrzkowski Z, Popenda L, Swiergosz T, Wybraniec S: Dehydrogenation of Betacyanins in Heated Betalain-Rich Extracts of Red Beet (Beta vulgaris L.). Int J Mol Sci. 2022 Jan 23;23(3):1245. doi: 10.3390/ijms23031245. [PubMed:35163170 ]
Robert P, Vergara C, Silva-Weiss A, Osorio FA, Santander R, Saenz C, Gimenez B: Influence of gelation on the retention of purple cactus pear extract in microencapsulated double emulsions. PLoS One. 2020 Jan 16;15(1):e0227866. doi: 10.1371/journal.pone.0227866. eCollection 2020. [PubMed:31945132 ]
Aztatzi-Rugerio L, Granados-Balbuena SY, Zainos-Cuapio Y, Ocaranza-Sanchez E, Rojas-Lopez M: Analysis of the degradation of betanin obtained from beetroot using Fourier transform infrared spectroscopy. J Food Sci Technol. 2019 Aug;56(8):3677-3686. doi: 10.1007/s13197-019-03826-2. Epub 2019 Jun 11. [PubMed:31413395 ]
Kumorkiewicz A, Szmyr N, Popenda L, Pietrzkowski Z, Wybraniec S: Alternative Mechanisms of Betacyanin Oxidation by Complexation and Radical Generation. J Agric Food Chem. 2019 Jul 3;67(26):7455-7465. doi: 10.1021/acs.jafc.9b01168. Epub 2019 Jun 24. [PubMed:31244196 ]
LOTUS database [Link]

Showing NP-Card for 4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid (NP0153101)

MOL for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

3D MOL for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

3D SDF for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

3D-SDF for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

PDB for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

3D PDB for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

SMILES for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

INCHI for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

Structure for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)

3D Structure for NP0153101 (4-[(1e)-2-(2-carboxy-6-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydroindol-1-yl)ethenyl]pyridine-2,6-dicarboxylic acid)