NP-MRD: Showing NP-Card for Massularoside J (NP0352139)

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Record Information

Version

2.0

Created at

2026-01-21 20:32:26 UTC

Updated at

2026-05-24 03:35:59 UTC

NP-MRD ID

NP0352139

Natural Product DOI

https://doi.org/10.57994/5222

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Massularoside J

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02192317472D          

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M  END
> <DATABASE_ID>
NP0352139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)64-38-32(53)26(21-50)62-41(37(38)58)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,18-16-46(23,47)7)42(59)65-40-36(57)34(55)31(52)25(20-49)61-40/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24?,25+,26+,27?,28?,29-,30-,31+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1

> <INCHI_KEY>
SWWMLYKYRCDJFW-MFFYULPRSA-N

> <FORMULA>
C48H78O17

> <MOLECULAR_WEIGHT>
927.135

> <EXACT_MASS>
926.523901052

$$$$

HEADER    PROTEIN                                 19-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-FEB-23         0                                  
HETATM    1  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.026   0.151   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.796   1.485   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336   1.485   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.026   2.818   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.796   4.152   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.486   2.818   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.716   4.152   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.716   1.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.176   1.485   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.406   2.818   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       5.486   0.151   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.887  -0.985   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      22.426  -5.184   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.966  -5.184   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      24.736  -3.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      24.736  -6.517   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      26.276  -6.517   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      27.046  -7.851   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.586  -7.851   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.356  -6.517   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      29.356  -9.185   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      30.896  -9.185   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      28.586 -10.518   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      29.356 -11.852   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      27.046 -10.518   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.276 -11.852   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.276  -9.185   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      23.966  -7.851   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      24.736  -9.185   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      22.426  -7.851   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      20.116  -9.185   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.656  -6.517   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   65                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   21   64                                             
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16    9                                                       
CONECT   20    7                                                            
CONECT   21    6   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   63                                             
CONECT   24   23                                                            
CONECT   25   23   26   27   60                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   58                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   55                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40                                                       
CONECT   50   38   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53                                                            
CONECT   55   52   35                                                       
CONECT   56   33   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   29   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   25   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   23   64                                                  
CONECT   64   63    6   65                                                  
CONECT   65   64    2                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₈O₁₇

Average Mass

927.1350 Da

Monoisotopic Mass

926.52390 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)64-38-32(53)26(21-50)62-41(37(38)58)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,18-16-46(23,47)7)42(59)65-40-36(57)34(55)31(52)25(20-49)61-40/h9,22,24-41,49-58H,10-21H2,1-8H3/t22-,24?,25+,26+,27?,28?,29-,30-,31+,32+,33+,34-,35+,36+,37+,38-,39-,40-,41-,45-,46+,47+,48-/m0/s1

InChI Key

SWWMLYKYRCDJFW-MFFYULPRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C5D5N, experimental)	[email protected]	Not Available	Zulfiqar Ali	2026-01-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	[email protected]	Not Available	Zulfiqar Ali	2026-01-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	[email protected]	Not Available	Zulfiqar Ali	2026-01-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C5D5N, experimental)	[email protected]	Not Available	Zulfiqar Ali	2026-01-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C5D5N, experimental)	[email protected]	Not Available	Zulfiqar Ali	2026-01-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Massularia acuminata		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

Showing NP-Card for Massularoside J (NP0352139)

MOL for NP0352139 (Massularoside J)

3D MOL for NP0352139 (Massularoside J)

3D SDF for NP0352139 (Massularoside J)

3D-SDF for NP0352139 (Massularoside J)

PDB for NP0352139 (Massularoside J)

3D PDB for NP0352139 (Massularoside J)

SMILES for NP0352139 (Massularoside J)

INCHI for NP0352139 (Massularoside J)

Structure for NP0352139 (Massularoside J)

3D Structure for NP0352139 (Massularoside J)