NP-MRD: Showing NP-Card for Astramalabaricoside C (NP0331236)

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Record Information

Version

1.0

Created at

2022-12-21 20:40:57 UTC

Updated at

2024-04-19 09:33:37 UTC

NP-MRD ID

NP0331236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astramalabaricoside C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312212221402D          

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M  END


  Mrv1652312212221402D          

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 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
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 26 34  1  0  0  0  0
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 88 91  1  0  0  0  0
 87 92  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@H](O)[C@@]([H])([C@](C)(O)CC\C=C(/C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/b24-12+/t25-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58-,59+,60+/m0/s1

> <INCHI_KEY>
PHXBXHJKJIBTPI-JXKDWVKMSA-N

> <FORMULA>
C60H103NO28

> <MOLECULAR_WEIGHT>
1286.463

> <EXACT_MASS>
1285.666661681

$$$$

HEADER    PROTEIN                                 21-DEC-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-DEC-22         0                                  
HETATM    1  C   UNK     0      10.270  -1.159   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.840  -0.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.525  -2.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.651   0.722   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.191   0.674   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.002   1.983   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.274   3.340   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.085   4.649   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.357   6.006   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.818   6.054   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.090   7.411   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.551   7.459   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.823   8.816   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.634  10.125   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.906  11.482   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.173  10.077   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.985  11.386   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.901   8.720   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.441   8.672   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.624   4.601   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.436   5.910   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.352   3.244   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.892   3.196   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.541   1.935   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.269   0.578   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.808   0.530   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.620   1.839   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.159   1.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.970   3.099   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.887   0.433   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      20.426   0.385   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.076  -0.876   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.804  -2.233   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.536  -0.828   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.725  -2.137   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.453  -3.494   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.992  -3.542   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      18.720  -4.899   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.260  -4.947   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.988  -6.304   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.909  -6.208   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.637  -7.565   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.370  -6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.558  -7.469   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      16.286  -8.826   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      17.826  -8.874   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.554 -10.231   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.742 -11.540   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      18.470 -12.897   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      16.203 -11.492   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      15.392 -12.801   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.475 -10.135   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.936 -10.087   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.642  -4.803   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      14.103  -4.754   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      13.291  -6.063   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.019  -7.421   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.752  -6.015   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       8.029  -1.896   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.279  -1.660   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       5.762  -0.491   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       1.305   2.271   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0       1.307   0.521   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.556   0.106   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       2.545  -2.246   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0       0.375  -2.064   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -1.074  -1.543   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -2.250  -2.537   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -3.700  -2.016   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -3.973  -0.500   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -4.876  -3.010   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -4.603  -4.525   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -3.154  -5.047   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -5.779  -5.520   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -7.228  -4.998   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -8.677  -4.477   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      -6.706  -3.549   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      -7.749  -6.447   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -5.506  -7.035   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   63                                             
CONECT    3    2                                                            
CONECT    4    2    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18                                                            
CONECT   20    8   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    6   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   54                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   54                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   45   53                                                  
CONECT   53   52                                                            
CONECT   54   43   36   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59    4   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63   69                                             
CONECT   62   61                                                            
CONECT   63   61    2   64   65                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69   74                                             
CONECT   68   67                                                            
CONECT   69   67   61   70   71                                             
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   67   75   76                                             
CONECT   75   74                                                            
CONECT   76   74   77   78   79                                             
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   76   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   92                                                  
CONECT   88   87   89   90   91                                             
CONECT   89   88                                                            
CONECT   90   88                                                            
CONECT   91   88                                                            
CONECT   92   87                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₁₀₃NO₂₈

Average Mass

1286.4630 Da

Monoisotopic Mass

1285.66666 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@H](O)[C@@]([H])([C@](C)(O)CC\C=C(/C)C[C@H](O)[C@H](O)C(C)(C)O)[C@]1(C)CC[C@@]1([H])C(C)(C)[C@H](CC[C@]21C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O

InChI Identifier

InChI=1S/C60H103NO28/c1-24(18-28(65)50(77)57(6,7)78)12-11-15-60(10,79)49-27(64)19-34-58(8)17-14-35(56(4,5)33(58)13-16-59(34,49)9)86-55-48(43(74)40(71)32(85-55)23-82-52-44(75)38(69)29(66)21-80-52)89-54-47(42(73)37(68)25(2)83-54)88-51-36(61-26(3)63)46(41(72)31(20-62)84-51)87-53-45(76)39(70)30(67)22-81-53/h12,25,27-55,62,64-79H,11,13-23H2,1-10H3,(H,61,63)/b24-12+/t25-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41+,42+,43-,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,54-,55-,58-,59+,60+/m0/s1

InChI Key

PHXBXHJKJIBTPI-JXKDWVKMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C5D5N, experimental)	tzhouzq@jnu.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	tzhouzq@jnu.edu.cn	Not Available	Not Available	2022-12-21	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 Astramalabaricoside C (NP0331236)

MOL for NP0331236 (Astramalabaricoside C)

3D MOL for NP0331236 (Astramalabaricoside C)

3D SDF for NP0331236 (Astramalabaricoside C)

3D-SDF for NP0331236 (Astramalabaricoside C)

PDB for NP0331236 (Astramalabaricoside C)

3D PDB for NP0331236 (Astramalabaricoside C)

SMILES for NP0331236 (Astramalabaricoside C)

INCHI for NP0331236 (Astramalabaricoside C)

Structure for NP0331236 (Astramalabaricoside C)

3D Structure for NP0331236 (Astramalabaricoside C)