NP-MRD: Showing NP-Card for 3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium (NP0191930)

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Record Information

Version

1.0

Created at

2022-09-04 09:01:50 UTC

Updated at

2022-09-04 09:01:50 UTC

NP-MRD ID

NP0191930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium

Description

Cyanidin 3-dimalonylglucoside belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. 3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium is found in Coleostephus myconis. It was first documented in 2020 (PMID: 32007815). Based on a literature review a significant number of articles have been published on Cyanidin 3-dimalonylglucoside (PMID: 36068077) (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073) (PMID: 36068066).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042211012D          

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M  CHG  1  25   1
M  END

     RDKit          3D

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M  CHG  1  25   1
M  END


  Mrv1652309042211012D          

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   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    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
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 15 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 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
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  CHG  1  25   1
M  END
> <DATABASE_ID>
NP0191930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@H](OC(=O)CC(O)=O)[C@H](OC(=O)CC(O)=O)[C@@H](O)[C@@H]1OC1=C([O+]=C2C=C(O)C=C(O)C2=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24O17/c28-9-18-25(23(39)26(43-21(37)7-19(33)34)27(42-18)44-22(38)8-20(35)36)41-17-6-12-14(31)4-11(29)5-16(12)40-24(17)10-1-2-13(30)15(32)3-10/h1-6,18,23,25-28,39H,7-9H2,(H5-,29,30,31,32,33,34,35,36)/p+1/t18-,23+,25-,26-,27-/m1/s1

> <INCHI_KEY>
NQDYTULZAXJYHZ-YWPGGSMESA-O

> <FORMULA>
C27H25O17

> <MOLECULAR_WEIGHT>
621.479

> <EXACT_MASS>
621.108625765

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.84036893115079

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(2R,3S,4S,5R,6R)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
0.9639999999999981

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.644647244752181

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.042064156407314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981745383324345

> <JCHEM_POLAR_SURFACE_AREA>
280.17999999999995

> <JCHEM_REFRACTIVITY>
147.24870000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2R,3S,4S,5R,6R)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+1
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.002   4.620   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   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   35                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   15   27                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
CONECT   35   13   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    8   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₅O₁₇

Average Mass

621.4790 Da

Monoisotopic Mass

621.10863 Da

IUPAC Name

3-{[(2R,3S,4S,5R,6R)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

Traditional Name

3-{[(2R,3S,4S,5R,6R)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@H](OC(=O)CC(O)=O)[C@H](OC(=O)CC(O)=O)[C@@H](O)[C@@H]1OC1=C([O+]=C2C=C(O)C=C(O)C2=C1)C1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C27H24O17/c28-9-18-25(23(39)26(43-21(37)7-19(33)34)27(42-18)44-22(38)8-20(35)36)41-17-6-12-14(31)4-11(29)5-16(12)40-24(17)10-1-2-13(30)15(32)3-10/h1-6,18,23,25-28,39H,7-9H2,(H5-,29,30,31,32,33,34,35,36)/p+1/t18-,23+,25-,26-,27-/m1/s1

InChI Key

NQDYTULZAXJYHZ-YWPGGSMESA-O

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
Coleostephus myconis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxyflavonoids. These are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Hydroxyflavonoids

Direct Parent

7-hydroxyflavonoids

Alternative Parents

Substituents

3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Tetracarboxylic acid or derivatives
Hexose monosaccharide
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
1,3-dicarbonyl compound
Monosaccharide
Oxane
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Primary alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic cation
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	0.96	ChemAxon
pKa (Strongest Acidic)	3.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	280.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	147.25 m³·mol⁻¹	ChemAxon
Polarizability	56.84 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

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

102318121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
Zhao L, Suo Z, He B, Huang Y, Liu Y, Wei M, Jin H: A fluorescent aptasensor based on nitrogen-doped carbon supported palladium and exonuclease III-assisted signal amplification for sensitive detection of AFB1. Anal Chim Acta. 2022 Sep 15;1226:340272. doi: 10.1016/j.aca.2022.340272. Epub 2022 Aug 18. [PubMed:36068066 ]
Men X, Wu CX, Zhang X, Wei X, Ye WQ, Chen ML, Yang T, Xu ZR, Wang JH: Tracking cellular transformation of As(III) in HepG2 cells by single-cell focusing/capillary electrophoresis coupled to ICP-MS. Anal Chim Acta. 2022 Sep 15;1226:340268. doi: 10.1016/j.aca.2022.340268. Epub 2022 Aug 17. [PubMed:36068064 ]
Ozkul C, Eldemir K, Eldemir S, Yildirim MS, Saygili F, Guclu-Gunduz A, Irkec C: Functional Performance, Leg Muscle Strength, and Core Muscle Endurance in Multiple Sclerosis Patients With Mild Disability: A Cross-Sectional Study. Motor Control. 2022 Sep 5;26(4):729-747. doi: 10.1123/mc.2021-0129. Print 2022 Oct 1. [PubMed:36068072 ]
Pugh CF, Beaven CM, Ferguson RA, Driller MW, Palmer CD, Paton CD: Critical Power, Work Capacity, and Recovery Characteristics of Team-Pursuit Cyclists. Int J Sports Physiol Perform. 2022 Sep 6:1-8. doi: 10.1123/ijspp.2021-0478. [PubMed:36068071 ]
Cruz JC, Rosa MA, Mores L, Carasek E, Crippa JAS, Figueiredo EC, Queiroz MEC: Magnetic restricted-access carbon nanotubes for SPME to determine cannabinoids in plasma samples by UHPLC-MS/MS. Anal Chim Acta. 2022 Sep 15;1226:340160. doi: 10.1016/j.aca.2022.340160. Epub 2022 Jul 20. [PubMed:36068070 ]
Mi L, Lin B, Jin J, Zhang H, Chen H, Cheng Z, Wu J, Liu H: Development of an activatable red emissive fluorescent probe for imaging hydrogen disulfide upregulation in living cells and zebrafish. Anal Chim Acta. 2022 Sep 15;1226:340288. doi: 10.1016/j.aca.2022.340288. Epub 2022 Aug 22. [PubMed:36068069 ]
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LOTUS database [Link]

Showing NP-Card for 3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium (NP0191930)

MOL for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D MOL for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D SDF for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D-SDF for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

PDB for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D PDB for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

SMILES for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

INCHI for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

Structure for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)

3D Structure for NP0191930 (3-{[(2r,3s,4s,5r,6r)-5,6-bis[(2-carboxyacetyl)oxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium)