NP-MRD: Showing NP-Card for Astramalabaricoside B (NP0331235)

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Record Information

Version

2.0

Created at

2022-12-21 20:37:27 UTC

Updated at

2024-09-03 04:14:59 UTC

NP-MRD ID

NP0331235

Natural Product DOI

https://doi.org/10.57994/0116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Astramalabaricoside B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312212221372D          

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M  END


  Mrv1652312212221372D          

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   -3.0957   -2.9570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9495   -3.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8720   -2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6483   -2.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5927   -1.9014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1513   -3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  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  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
  8 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
  4 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
  2 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  0  0  0  0
 52 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  6  0  0  0
 63 65  1  0  0  0  0
 58 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  6  0  0  0
 67 68  1  1  0  0  0
 67 69  1  1  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  6  0  0  0
 77 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 79 82  1  0  0  0  0
 76 83  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331235

> <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]1NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H95NO24/c1-23(18-27(60)46(70)52(6,7)71)12-11-15-55(10,72)45-26(59)19-32-53(8)17-14-33(51(4,5)31(53)13-16-54(32,45)9)78-50-44(41(68)38(65)30(77-50)22-74-48-42(69)36(63)28(61)21-73-48)80-49-43(40(67)35(62)24(2)75-49)79-47-34(56-25(3)58)39(66)37(64)29(20-57)76-47/h12,24,26-50,57,59-72H,11,13-22H2,1-10H3,(H,56,58)/b23-12+/t24-,26+,27-,28+,29+,30+,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,53-,54+,55+/m0/s1

> <INCHI_KEY>
PPPFQUCYTQLDCH-DJNMQBLPSA-N

> <FORMULA>
C55H95NO24

> <MOLECULAR_WEIGHT>
1154.348

> <EXACT_MASS>
1153.624402943

$$$$

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      15.642  -4.803   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      14.103  -4.754   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      13.291  -6.063   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.019  -7.421   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.752  -6.015   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.923   2.079   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.384   2.127   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.573   0.818   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.845   2.175   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.301  -0.539   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0       8.029  -1.896   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0       6.490  -1.848   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.950  -1.800   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.222  -0.443   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.279  -1.660   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.034   0.866   0.000  0.00  0.00           C+0
HETATM   61  H   UNK     0       5.762  -0.491   0.000  0.00  0.00           H+0
HETATM   62  C   UNK     0       4.039   2.042   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.614   1.460   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.305   2.271   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.727  -0.076   0.000  0.00  0.00           C+0
HETATM   66  H   UNK     0       1.307   0.521   0.000  0.00  0.00           H+0
HETATM   67  C   UNK     0       1.551  -1.070   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.556   0.106   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.545  -2.246   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       0.375  -2.064   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.074  -1.543   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.250  -2.537   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -3.700  -2.016   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -3.973  -0.500   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -4.876  -3.010   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -4.603  -4.525   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -5.779  -5.520   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -5.506  -7.035   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      -7.228  -4.998   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -8.677  -4.477   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -6.706  -3.549   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -7.749  -6.447   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -3.154  -5.047   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   54                                             
CONECT    3    2                                                            
CONECT    4    2    5   50                                                  
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   45                                                  
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   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50    4   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54   60                                             
CONECT   53   52                                                            
CONECT   54   52    2   55   56                                             
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60   65                                             
CONECT   59   58                                                            
CONECT   60   58   52   61   62                                             
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   58   66   67                                             
CONECT   66   65                                                            
CONECT   67   65   68   69   70                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   67   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76                                                       
CONECT   76   75   77   83                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77   80   81   82                                             
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   79                                                            
CONECT   83   76                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  178    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₅NO₂₄

Average Mass

1154.3480 Da

Monoisotopic Mass

1153.62440 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]1NC(C)=O

InChI Identifier

InChI=1S/C55H95NO24/c1-23(18-27(60)46(70)52(6,7)71)12-11-15-55(10,72)45-26(59)19-32-53(8)17-14-33(51(4,5)31(53)13-16-54(32,45)9)78-50-44(41(68)38(65)30(77-50)22-74-48-42(69)36(63)28(61)21-73-48)80-49-43(40(67)35(62)24(2)75-49)79-47-34(56-25(3)58)39(66)37(64)29(20-57)76-47/h12,24,26-50,57,59-72H,11,13-22H2,1-10H3,(H,56,58)/b23-12+/t24-,26+,27-,28+,29+,30+,31-,32+,33-,34+,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47-,48-,49-,50-,53-,54+,55+/m0/s1

InChI Key

PPPFQUCYTQLDCH-DJNMQBLPSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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 B (NP0331235)

MOL for NP0331235 (Astramalabaricoside B)

3D MOL for NP0331235 (Astramalabaricoside B)

3D SDF for NP0331235 (Astramalabaricoside B)

3D-SDF for NP0331235 (Astramalabaricoside B)

PDB for NP0331235 (Astramalabaricoside B)

3D PDB for NP0331235 (Astramalabaricoside B)

SMILES for NP0331235 (Astramalabaricoside B)

INCHI for NP0331235 (Astramalabaricoside B)

Structure for NP0331235 (Astramalabaricoside B)

3D Structure for NP0331235 (Astramalabaricoside B)