NP-MRD: Showing NP-Card for Paniculoside I (NP0141046)

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Record Information

Version

2.0

Created at

2022-06-29 22:08:23 UTC

Updated at

2022-06-29 22:08:23 UTC

NP-MRD ID

NP0141046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Paniculoside I

Description

Paniculoside I belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety. Paniculoside I is found in Stevia ovata. Based on a literature review very few articles have been published on Paniculoside I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200082D          

 34 38  0  0  1  0            999 V2000
    3.4675   -1.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -0.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0712   -0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    0.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9549    0.4163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4013    1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306302200082D          

 34 38  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0141046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@H]3O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O8/c1-13-14-5-6-17-24(2)8-4-9-25(3,16(24)7-10-26(17,11-14)21(13)31)23(32)34-22-20(30)19(29)18(28)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-,21-,22+,24-,25-,26-/m1/s1

> <INCHI_KEY>
RSQGPCRWQCUQBR-HLTNFVLASA-N

> <FORMULA>
C26H40O8

> <MOLECULAR_WEIGHT>
480.598

> <EXACT_MASS>
480.272318248

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       6.473  -2.165   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.921  -0.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.963  -1.826   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.466  -1.491   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.927  -0.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.886   1.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.383   0.777   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.349   1.942   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.839   1.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.272   0.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.393  -1.060   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.939  -2.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.361  -2.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.313  -1.709   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.387  -0.838   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.599  -0.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.081  -0.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.759   0.870   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.502   2.388   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.983   2.193   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.603   2.626   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.151   3.138   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.773   3.628   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.490   5.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.038   5.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.755   7.168   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.925   8.169   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.377   7.657   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.660   6.143   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.547   8.659   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      11.264  10.173   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.642   9.683   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.303   7.680   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.868   4.652   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   21                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   18                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18                                                            
CONECT   20    6                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27                                                            
CONECT   33   26                                                            
CONECT   34   25                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₈

Average Mass

480.5980 Da

Monoisotopic Mass

480.27232 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]12CCC[C@](C)([C@H]1CC[C@@]13C[C@@H](CC[C@@H]21)C(=C)[C@H]3O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C26H40O8/c1-13-14-5-6-17-24(2)8-4-9-25(3,16(24)7-10-26(17,11-14)21(13)31)23(32)34-22-20(30)19(29)18(28)15(12-27)33-22/h14-22,27-31H,1,4-12H2,2-3H3/t14-,15-,16+,17+,18-,19+,20-,21-,22+,24-,25-,26-/m1/s1

InChI Key

RSQGPCRWQCUQBR-HLTNFVLASA-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
Stevia ovata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steviol glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically linked to a steviol (a diterpenoid based on a 13-Hydroxykaur-16-en-18-oic acid) moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Steviol glycosides

Alternative Parents

Substituents

Steviol glycoside
Diterpenoid
Kaurane diterpenoid
Hexose monosaccharide
Monosaccharide
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

C00033287

Chemspider ID

16738261

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14396747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Paniculoside I (NP0141046)

MOL for NP0141046 (Paniculoside I)

3D MOL for NP0141046 (Paniculoside I)

3D SDF for NP0141046 (Paniculoside I)

3D-SDF for NP0141046 (Paniculoside I)

PDB for NP0141046 (Paniculoside I)

3D PDB for NP0141046 (Paniculoside I)

SMILES for NP0141046 (Paniculoside I)

INCHI for NP0141046 (Paniculoside I)

Structure for NP0141046 (Paniculoside I)

3D Structure for NP0141046 (Paniculoside I)