NP-MRD: Showing NP-Card for Cyanidin-3-O-(6''-malonylglucoside) chloride (NP0140225)

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Record Information

Version

2.0

Created at

2022-06-29 21:15:10 UTC

Updated at

2022-06-29 21:15:10 UTC

NP-MRD ID

NP0140225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanidin-3-O-(6''-malonylglucoside) chloride

Description

Based on a literature review very few articles have been published on Cyanidin-3-O-(6''-malonylglucoside) chloride.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223152D          

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M  CHG  2   8   1  39  -1
M  END

     RDKit          3D

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M  CHG  2  23   1  39  -1
M  END


  Mrv1652306292223152D          

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M  CHG  2   8   1  39  -1
M  END
> <DATABASE_ID>
NP0140225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H22O14.ClH/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30;/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30);1H/t17-,20-,21+,22-,24-;/m1./s1

> <INCHI_KEY>
QCMBMEJGXIGLBJ-CVOPIXFLSA-N

> <FORMULA>
C24H23ClO14

> <MOLECULAR_WEIGHT>
570.88

> <EXACT_MASS>
570.0776331

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.12372743099477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.6754999999999987

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.388650021940776

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2947491819289443

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649103090718371

> <JCHEM_POLAR_SURFACE_AREA>
236.80999999999995

> <JCHEM_REFRACTIVITY>
131.75309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.45e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -2.106  -3.039   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.106  -4.579   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.439  -5.349   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.773  -4.579   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.773  -3.039   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.439  -2.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.439  -0.729   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.773   0.041   0.000  0.00  0.00           O+1
HETATM    9  C   UNK     0      -4.773   1.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.107   2.351   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.107   3.891   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.773   4.661   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.439   3.891   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.439   2.351   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.106   1.581   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.106   0.041   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.772  -0.729   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.562   0.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.562   1.581   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.895   2.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.229   1.581   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.229   0.041   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.895  -0.729   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.563  -0.729   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.896   0.041   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.230  -0.729   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.230  -2.269   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.564   0.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.897  -0.729   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.231   0.041   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.897  -2.269   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.563   2.351   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.895   3.891   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.772   2.351   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -2.106   4.661   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -7.441   4.661   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -6.107  -5.349   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.439  -6.889   0.000  0.00  0.00           O+0
HETATM   39 Cl   UNK     0      15.631   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5   37                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   36                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   34                                                  
CONECT   20   19   21   33                                                  
CONECT   21   20   22   32                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   21                                                            
CONECT   33   20                                                            
CONECT   34   19                                                            
CONECT   35   13                                                            
CONECT   36   11                                                            
CONECT   37    4                                                            
CONECT   38    3                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₃ClO₁₄

Average Mass

570.8800 Da

Monoisotopic Mass

570.07763 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[Cl-].O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC(O)=C(O)C=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C24H22O14.ClH/c25-10-4-13(27)11-6-16(23(36-15(11)5-10)9-1-2-12(26)14(28)3-9)37-24-22(34)21(33)20(32)17(38-24)8-35-19(31)7-18(29)30;/h1-6,17,20-22,24,32-34H,7-8H2,(H4-,25,26,27,28,29,30);1H/t17-,20-,21+,22-,24-;/m1./s1

InChI Key

QCMBMEJGXIGLBJ-CVOPIXFLSA-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

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

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

81422657

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13845961

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyanidin-3-O-(6''-malonylglucoside) chloride (NP0140225)

MOL for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

3D MOL for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

3D SDF for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

3D-SDF for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

PDB for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

3D PDB for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

SMILES for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

INCHI for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

Structure for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)

3D Structure for NP0140225 (Cyanidin-3-O-(6''-malonylglucoside) chloride)