NP-MRD: Showing NP-Card for Astramalabaricoside I (NP0331239)

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Record Information

Version

2.0

Created at

2022-12-21 20:51:21 UTC

Updated at

2024-09-03 04:15:00 UTC

NP-MRD ID

NP0331239

Natural Product DOI

https://doi.org/10.57994/0120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astramalabaricoside I

Description

Astramalabaricoside I was first documented in 2022 (PMID: 36137221).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312212221512D          

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M  END


  Mrv1652312212221512D          

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   -2.1281   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6119   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882   -1.3331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5345   -0.5212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -1.8657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.5708   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2008   -1.8397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152   -0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 21 22  1  0  0  0  0
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 82 86  1  1  0  0  0
 81 87  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0331239

> <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)(O)CO)[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](OC(C)=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]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C57H97NO26/c1-24(18-29(64)48(73)57(10,75)23-60)12-11-15-56(9,74)47-28(63)19-34-54(7)17-14-35(53(5,6)33(54)13-16-55(34,47)8)82-52-46(43(72)44(79-27(4)62)32(81-52)22-77-50-42(71)38(67)30(65)21-76-50)84-51-45(41(70)37(66)25(2)78-51)83-49-36(58-26(3)61)40(69)39(68)31(20-59)80-49/h12,25,28-52,59-60,63-75H,11,13-23H2,1-10H3,(H,58,61)/b24-12+/t25-,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-,54-,55+,56+,57-/m0/s1

> <INCHI_KEY>
NWCNZPHEOAGLMT-KLXDPWAXSA-N

> <FORMULA>
C57H97NO26

> <MOLECULAR_WEIGHT>
1212.384

> <EXACT_MASS>
1211.629882247

$$$$

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      13.708   7.267   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.168   7.315   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.519   8.576   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.352   3.244   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.892   3.196   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.541   1.935   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.269   0.578   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      15.808   0.530   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.620   1.839   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.159   1.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.970   3.099   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.887   0.433   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      20.426   0.385   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.076  -0.876   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.804  -2.233   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.536  -0.828   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.725  -2.137   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.453  -3.494   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.992  -3.542   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.720  -4.899   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.260  -4.947   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.988  -6.304   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.909  -6.208   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.637  -7.565   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.370  -6.160   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.558  -7.469   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      15.642  -4.803   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      14.103  -4.754   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      13.291  -6.063   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.019  -7.421   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.752  -6.015   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   58  H   UNK     0       8.029  -1.896   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.279  -1.660   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   64  H   UNK     0       5.762  -0.491   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.305   2.271   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   69  H   UNK     0       1.307   0.521   0.000  0.00  0.00           H+0
HETATM   70  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.556   0.106   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.545  -2.246   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       0.375  -2.064   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -1.074  -1.543   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -2.250  -2.537   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.700  -2.016   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -3.973  -0.500   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.876  -3.010   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.325  -2.488   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -6.598  -0.973   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -7.501  -3.483   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -8.950  -2.961   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -10.399  -2.440   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0     -11.575  -3.434   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -8.428  -1.512   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      -9.471  -4.410   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -7.228  -4.998   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   57                                             
CONECT    3    2                                                            
CONECT    4    2    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
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   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25    6   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   29   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    4   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57   63                                             
CONECT   56   55                                                            
CONECT   57   55    2   58   59                                             
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63   68                                             
CONECT   62   61                                                            
CONECT   63   61   55   64   65                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   61   69   70                                             
CONECT   69   68                                                            
CONECT   70   68   71   72   73                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   70   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   87                                                  
CONECT   82   81   83   85   86                                             
CONECT   83   82   84                                                       
CONECT   84   83                                                            
CONECT   85   82                                                            
CONECT   86   82                                                            
CONECT   87   81                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  186    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₇NO₂₆

Average Mass

1212.3840 Da

Monoisotopic Mass

1211.62988 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)(O)CO)[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](OC(C)=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]1NC(C)=O

InChI Identifier

InChI=1S/C57H97NO26/c1-24(18-29(64)48(73)57(10,75)23-60)12-11-15-56(9,74)47-28(63)19-34-54(7)17-14-35(53(5,6)33(54)13-16-55(34,47)8)82-52-46(43(72)44(79-27(4)62)32(81-52)22-77-50-42(71)38(67)30(65)21-76-50)84-51-45(41(70)37(66)25(2)78-51)83-49-36(58-26(3)61)40(69)39(68)31(20-59)80-49/h12,25,28-52,59-60,63-75H,11,13-23H2,1-10H3,(H,58,61)/b24-12+/t25-,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-,54-,55+,56+,57-/m0/s1

InChI Key

NWCNZPHEOAGLMT-KLXDPWAXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	tzhouzq@jnu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	tzhouzq@jnu.edu.cn	Not Available	Not Available	2024-05-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	tzhouzq@jnu.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 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

Species Name	Source	Reference
membranaceus var. mongholicus		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 I (NP0331239)

MOL for NP0331239 (Astramalabaricoside I)

3D MOL for NP0331239 (Astramalabaricoside I)

3D SDF for NP0331239 (Astramalabaricoside I)

3D-SDF for NP0331239 (Astramalabaricoside I)

PDB for NP0331239 (Astramalabaricoside I)

3D PDB for NP0331239 (Astramalabaricoside I)

SMILES for NP0331239 (Astramalabaricoside I)

INCHI for NP0331239 (Astramalabaricoside I)

Structure for NP0331239 (Astramalabaricoside I)

3D Structure for NP0331239 (Astramalabaricoside I)