NP-MRD: Showing NP-Card for Pueroside A (NP0140632)

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Record Information

Version

2.0

Created at

2022-06-29 21:44:02 UTC

Updated at

2022-06-29 21:44:02 UTC

NP-MRD ID

NP0140632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pueroside A

Description

Based on a literature review very few articles have been published on Pueroside A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223442D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292223442D          

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    4.6716    1.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5415   -0.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.2298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2161   -2.7542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -4.9332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -6.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -6.6729    0.0000 O   0  0  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  1  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
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 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  END
> <DATABASE_ID>
NP0140632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4=C(OC(=O)\C=C3\C3=CC=C(O)C=C3)C=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(40-12)39-11-20-23(34)25(36)27(38)29(43-20)42-19-8-14-4-7-16(31)9-18(14)41-21(32)10-17(19)13-2-5-15(30)6-3-13/h2-7,9-10,12,19-20,22-31,33-38H,8,11H2,1H3/b17-10-/t12-,19?,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

> <INCHI_KEY>
LRFHJRYHICUNML-WAHMGNLFSA-N

> <FORMULA>
C29H34O14

> <MOLECULAR_WEIGHT>
606.577

> <EXACT_MASS>
606.194855775

$$$$

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       6.752 -10.013   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.225  -9.812   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.288 -11.033   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.761 -10.832   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.171  -9.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.109  -8.188   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.636  -8.389   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.520  -6.765   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.457  -5.543   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.868  -4.120   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.341  -3.919   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.752  -2.497   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.689  -1.275   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.216  -1.476   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.805  -2.899   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.153  -0.254   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.564   1.169   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.024   1.169   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.935   2.258   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.935   3.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.399   4.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.732   3.798   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.732   2.258   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.399   1.488   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.066   4.568   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.024   4.886   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.564   4.886   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.153   6.309   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.653   3.798   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.653   2.258   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.076   1.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.298   2.606   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.720   2.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.921   0.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.700  -0.448   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.277   0.141   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.344  -0.100   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.100   0.148   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.775  -2.296   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.403  -5.141   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.645  -9.209   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       1.823 -12.054   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.877 -12.456   0.000  0.00  0.00           O+0
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   30                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   20   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   17   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   34                                                            
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   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₄O₁₄

Average Mass

606.5770 Da

Monoisotopic Mass

606.19486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC4=C(OC(=O)\C=C3\C3=CC=C(O)C=C3)C=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C29H34O14/c1-12-22(33)24(35)26(37)28(40-12)39-11-20-23(34)25(36)27(38)29(43-20)42-19-8-14-4-7-16(31)9-18(14)41-21(32)10-17(19)13-2-5-15(30)6-3-13/h2-7,9-10,12,19-20,22-31,33-38H,8,11H2,1H3/b17-10-/t12-,19?,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1

InChI Key

LRFHJRYHICUNML-WAHMGNLFSA-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

82827036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145874208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Pueroside A (NP0140632)

MOL for NP0140632 (Pueroside A)

3D MOL for NP0140632 (Pueroside A)

3D SDF for NP0140632 (Pueroside A)

3D-SDF for NP0140632 (Pueroside A)

PDB for NP0140632 (Pueroside A)

3D PDB for NP0140632 (Pueroside A)

SMILES for NP0140632 (Pueroside A)

INCHI for NP0140632 (Pueroside A)

Structure for NP0140632 (Pueroside A)

3D Structure for NP0140632 (Pueroside A)