NP-MRD: Showing NP-Card for Rhamnetin 3'-glucuronide-3,5,4'-trisulfate (NP0054021)

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Record Information

Version

2.0

Created at

2022-04-28 00:30:27 UTC

Updated at

2022-04-28 00:30:27 UTC

NP-MRD ID

NP0054021

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhamnetin 3'-glucuronide-3,5,4'-trisulfate

Description

Rhamnetin 3'-glucuronide-3,5,4'-trisulfate belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. Rhamnetin 3'-glucuronide-3,5,4'-trisulfate is found in Tamarix aphylla . Based on a literature review very few articles have been published on Rhamnetin 3'-glucuronide-3,5,4'-trisulfate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282202302D          

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M  END

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M  END


  Mrv1652304282202302D          

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    6.1283    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
  8 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
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  1  0  0  0
 26 34  1  6  0  0  0
 25 35  1  1  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
  1 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0054021

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OS(O)(=O)=O)=C2C(OC(C3=CC=C(OS(O)(=O)=O)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)=C(OS(O)(=O)=O)C2=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O22S3/c1-38-8-5-11-13(12(6-8)43-46(32,33)34)14(23)19(44-47(35,36)37)18(39-11)7-2-3-9(42-45(29,30)31)10(4-7)40-22-17(26)15(24)16(25)20(41-22)21(27)28/h2-6,15-17,20,22,24-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t15-,16-,17+,20-,22+/m0/s1

> <INCHI_KEY>
BDLZZWXHVPQDMW-NTKSAMNMSA-N

> <FORMULA>
C22H20O22S3

> <MOLECULAR_WEIGHT>
732.56

> <EXACT_MASS>
731.960835806

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
61.81375894011556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{5-[7-methoxy-4-oxo-3,5-bis(sulfooxy)-4H-chromen-2-yl]-2-(sulfooxy)phenoxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-8.279647291873228

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-2.647803912775987

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.155796968051077

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827983524857

> <JCHEM_POLAR_SURFACE_AREA>
342.78

> <JCHEM_REFRACTIVITY>
143.33169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{5-[7-methoxy-4-oxo-3,5-bis(sulfooxy)chromen-2-yl]-2-(sulfooxy)phenoxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0       5.335  -4.620   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       6.875  -4.620   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.795  -4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   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  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   37  S   UNK     0      10.669   1.540   0.000  0.00  0.00           S+0
HETATM   38  O   UNK     0      11.439   2.874   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       9.899   0.206   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.003   0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   42  S   UNK     0      -1.334  -5.390   0.000  0.00  0.00           S+0
HETATM   43  O   UNK     0      -0.564  -6.724   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -2.104  -4.056   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   17                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    8   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   36                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27                                                            
CONECT   34   26                                                            
CONECT   35   25                                                            
CONECT   36   20   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46    1   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
Rhamnetin 3'-glucuronide-3,5,4'-trisulfuric acid	Generator
Rhamnetin 3'-glucuronide-3,5,4'-trisulphate	Generator
Rhamnetin 3'-glucuronide-3,5,4'-trisulphuric acid	Generator

Chemical Formula

C₂₂H₂₀O₂₂S₃

Average Mass

732.5600 Da

Monoisotopic Mass

731.96084 Da

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{5-[7-methoxy-4-oxo-3,5-bis(sulfooxy)-4H-chromen-2-yl]-2-(sulfooxy)phenoxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{5-[7-methoxy-4-oxo-3,5-bis(sulfooxy)chromen-2-yl]-2-(sulfooxy)phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(OS(O)(=O)=O)=C2C(OC(C3=CC=C(OS(O)(=O)=O)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C3)=C(OS(O)(=O)=O)C2=O)=C1

InChI Identifier

InChI=1S/C22H20O22S3/c1-38-8-5-11-13(12(6-8)43-46(32,33)34)14(23)19(44-47(35,36)37)18(39-11)7-2-3-9(42-45(29,30)31)10(4-7)40-22-17(26)15(24)16(25)20(41-22)21(27)28/h2-6,15-17,20,22,24-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t15-,16-,17+,20-,22+/m0/s1

InChI Key

BDLZZWXHVPQDMW-NTKSAMNMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Tamarix aphylla	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid O-glucuronides

Alternative Parents

Substituents

Flavonoid-3p-o-glucuronide
3-sulfated flavonoid
7-methoxyflavonoid-skeleton
Flavone
Phenolic glycoside
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
Phenylsulfate
O-glycosyl compound
Glycosyl compound
Chromone
Arylsulfate
1-benzopyran
Benzopyran
Phenoxy compound
Phenol ether
Anisole
Pyranone
Beta-hydroxy acid
Alkyl aryl ether
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Pyran
Oxane
Monosaccharide
Hydroxy acid
Monocyclic benzene moiety
Heteroaromatic compound
Organic sulfuric acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	-1.4	ALOGPS
logP	-8.3	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-3.2	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	342.78 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	143.33 m³·mol⁻¹	ChemAxon
Polarizability	61.81 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

C00006071

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

162821207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Rhamnetin 3'-glucuronide-3,5,4'-trisulfate (NP0054021)

MOL for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

3D MOL for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

3D SDF for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

3D-SDF for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

PDB for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

3D PDB for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

SMILES for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

INCHI for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

Structure for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)

3D Structure for NP0054021 (Rhamnetin 3'-glucuronide-3,5,4'-trisulfate)