NP-MRD: Showing NP-Card for Tenuifoliside F (NP0331281)

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Record Information

Version

1.0

Created at

2022-12-22 08:23:13 UTC

Updated at

2024-04-19 09:35:23 UTC

NP-MRD ID

NP0331281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tenuifoliside F

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312222209232D          

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M  END


  Mrv1652312222209232D          

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    5.5057   -5.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0331281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)36)3-8-21(35)44-27-23(37)19(11-31)46-30(27,13-33)47-29-25(39)24(38)26(20(12-32)43-29)45-28(40)15-4-6-16(34)7-5-15/h3-10,19-20,23-27,29,31-34,36-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25-,26-,27+,29-,30+/m1/s1

> <INCHI_KEY>
MWQWMPBYCNQSJY-ZZTNRKKVSA-N

> <FORMULA>
C30H36O17

> <MOLECULAR_WEIGHT>
668.601

> <EXACT_MASS>
668.195249699

$$$$

HEADER    PROTEIN                                 22-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-DEC-22         0                                  
HETATM    1  O   UNK     0      11.784 -11.173   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.277 -10.853   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.801  -9.388   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.295  -9.068   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.819  -7.603   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.313  -7.283   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.282  -8.428   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.252  -7.283   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.746  -7.603   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.528  -9.333   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.052 -10.797   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.958 -12.043   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.331 -13.450   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.512 -10.797   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.607 -12.043   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.037  -9.333   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.572  -8.857   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.427  -9.887   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.037  -9.412   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.182 -10.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.646  -9.966   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.791 -10.997   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.255 -10.521   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.400 -11.551   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.864 -11.075   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.575  -9.014   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.040  -8.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.431  -7.984   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.751  -6.478   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.607  -5.447   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.966  -8.460   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.748 -11.394   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.850  -6.459   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.374  -4.994   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.356  -6.779   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.386  -5.635   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.832  -8.244   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.338  -8.564   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.369  -7.419   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.875  -7.740   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.906  -6.595   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.412  -6.915   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.888  -8.380   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      19.394  -8.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.857  -9.524   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.351  -9.204   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.893  -5.955   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10   16                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   21                                                       
CONECT   32   18                                                            
CONECT   33    5   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   40                                                       
CONECT   47   39                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₁₇

Average Mass

668.6010 Da

Monoisotopic Mass

668.19525 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](OC(=O)C3=CC=C(O)C=C3)[C@H](O)[C@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C30H36O17/c1-41-17-9-14(10-18(42-2)22(17)36)3-8-21(35)44-27-23(37)19(11-31)46-30(27,13-33)47-29-25(39)24(38)26(20(12-32)43-29)45-28(40)15-4-6-16(34)7-5-15/h3-10,19-20,23-27,29,31-34,36-39H,11-13H2,1-2H3/b8-3+/t19-,20-,23-,24-,25-,26-,27+,29-,30+/m1/s1

InChI Key

MWQWMPBYCNQSJY-ZZTNRKKVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	1163454741@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	1163454741@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, CD3OD, experimental)	1163454741@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	1163454741@qq.com	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.13 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.62 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

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

Not Available

References

General References

Not Available

Showing NP-Card for Tenuifoliside F (NP0331281)

MOL for NP0331281 (Tenuifoliside F)

3D MOL for NP0331281 (Tenuifoliside F)

3D SDF for NP0331281 (Tenuifoliside F)

3D-SDF for NP0331281 (Tenuifoliside F)

PDB for NP0331281 (Tenuifoliside F)

3D PDB for NP0331281 (Tenuifoliside F)

SMILES for NP0331281 (Tenuifoliside F)

INCHI for NP0331281 (Tenuifoliside F)

Structure for NP0331281 (Tenuifoliside F)

3D Structure for NP0331281 (Tenuifoliside F)