NP-MRD: Showing NP-Card for Peonidin-3-O-rutinoside chloride (NP0140622)

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Record Information

Version

2.0

Created at

2022-06-29 21:43:33 UTC

Updated at

2022-06-29 21:43:33 UTC

NP-MRD ID

NP0140622

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Peonidin-3-O-rutinoside chloride

Description

Peonidin-3-O-rutinoside chloride belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Based on a literature review very few articles have been published on Peonidin-3-O-rutinoside chloride.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223432D          

 44 47  0  0  1  0            999 V2000
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M  CHG  2  25   1  44  -1
M  END

     RDKit          3D

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M  CHG  2   7   1  44  -1
M  END


  Mrv1652306292223432D          

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   -0.4819   -3.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -3.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -2.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -2.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9108   -3.6741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -4.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -2.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    0.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    1.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2326    2.5134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963    4.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    4.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542    4.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8766    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  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
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 22 36  1  0  0  0  0
 20 37  1  0  0  0  0
 13 38  1  1  0  0  0
 12 39  1  6  0  0  0
 11 40  1  1  0  0  0
  5 41  1  1  0  0  0
  4 42  1  1  0  0  0
  3 43  1  6  0  0  0
M  CHG  2  25   1  44  -1
M  END
> <DATABASE_ID>
NP0140622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Cl-].COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O15.ClH/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2;/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31);1H/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+;/m0./s1

> <INCHI_KEY>
KDFHRPXMWKFYPK-DCFICEFQSA-N

> <FORMULA>
C28H33ClO15

> <MOLECULAR_WEIGHT>
645.01

> <EXACT_MASS>
644.1507981

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
59.34040457128238

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium chloride

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
-0.6123999999999983

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.538787108639914

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.39552464605778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686059572438

> <JCHEM_POLAR_SURFACE_AREA>
241.35999999999996

> <JCHEM_REFRACTIVITY>
151.6094000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-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      -7.568   4.692   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.234   5.462   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.234   7.002   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.900   7.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.567   7.002   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.567   5.462   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.900   4.692   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.233   4.692   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.233   3.152   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.899   2.382   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.434   3.152   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.768   2.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.768   0.842   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.434   0.072   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.899   0.842   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.434  -1.468   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.768  -2.238   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.102  -1.468   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.435  -2.238   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.769  -1.468   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.103  -2.238   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.103  -3.778   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.769  -4.548   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.435  -3.778   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.102  -4.548   0.000  0.00  0.00           O+1
HETATM   26  C   UNK     0       1.768  -3.778   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.434  -4.548   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.434  -6.088   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.899  -6.858   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.233  -6.088   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.233  -4.548   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.899  -3.778   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.567  -6.858   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.899  -8.398   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.233  -9.168   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.436  -4.548   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.769   0.072   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.102   0.072   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.102   3.152   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.434   4.692   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.233   7.772   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.900   9.312   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.568   7.772   0.000  0.00  0.00           O+0
HETATM   44 Cl   UNK     0      12.836   0.000   0.000  0.00  0.00          Cl-1
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
CONECT   33   30                                                            
CONECT   34   29   35                                                       
CONECT   35   34                                                            
CONECT   36   22                                                            
CONECT   37   20                                                            
CONECT   38   13                                                            
CONECT   39   12                                                            
CONECT   40   11                                                            
CONECT   41    5                                                            
CONECT   42    4                                                            
CONECT   43    3                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₃₃ClO₁₅

Average Mass

645.0100 Da

Monoisotopic Mass

644.15080 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[Cl-].COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C28H32O15.ClH/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2;/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31);1H/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+;/m0./s1

InChI Key

KDFHRPXMWKFYPK-DCFICEFQSA-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

Description

Belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Anthocyanidin-3-O-glycosides

Alternative Parents

Substituents

Anthocyanidin-3-o-glycoside
Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
Hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Anthocyanidin
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Polyol
Ether
Organic salt
Organic oxygen compound
Alcohol
Organic zwitterion
Organic chloride salt
Organooxygen compound
Hydrocarbon derivative
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

26323796

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90470731

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Peonidin-3-O-rutinoside chloride (NP0140622)

MOL for NP0140622 (Peonidin-3-O-rutinoside chloride)

3D MOL for NP0140622 (Peonidin-3-O-rutinoside chloride)

3D SDF for NP0140622 (Peonidin-3-O-rutinoside chloride)

3D-SDF for NP0140622 (Peonidin-3-O-rutinoside chloride)

PDB for NP0140622 (Peonidin-3-O-rutinoside chloride)

3D PDB for NP0140622 (Peonidin-3-O-rutinoside chloride)

SMILES for NP0140622 (Peonidin-3-O-rutinoside chloride)

INCHI for NP0140622 (Peonidin-3-O-rutinoside chloride)

Structure for NP0140622 (Peonidin-3-O-rutinoside chloride)

3D Structure for NP0140622 (Peonidin-3-O-rutinoside chloride)