NP-MRD: Showing NP-Card for Malahupinoside A (NP0331245)

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Record Information

Version

2.0

Created at

2022-12-21 21:09:56 UTC

Updated at

2024-09-03 04:15:02 UTC

NP-MRD ID

NP0331245

Natural Product DOI

https://doi.org/10.57994/0133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malahupinoside A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652312212222092D          

 43 45  0  0  1  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 31 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END


  Mrv1652312212222092D          

 43 45  0  0  1  0            999 V2000
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
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  6  7  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 17 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331245

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(=C/CC[C@@](C)(O)C=C)C(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O12/c1-4-31(3,40)13-5-6-17(2)29(39)41-16-24-26(36)27(37)28(38)30(43-24)42-23-15-20(33)14-22(35)25(23)21(34)12-9-18-7-10-19(32)11-8-18/h4,6-8,10-11,14-15,24,26-28,30,32-33,35-38,40H,1,5,9,12-13,16H2,2-3H3/b17-6+/t24-,26-,27+,28-,30-,31+/m1/s1

> <INCHI_KEY>
CMSDXHIPGKRUON-KNVMSICZSA-N

> <FORMULA>
C31H38O12

> <MOLECULAR_WEIGHT>
602.633

> <EXACT_MASS>
602.236326664

$$$$

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      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438   0.976   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.898   3.644   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   17   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   15   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₁₂

Average Mass

602.6330 Da

Monoisotopic Mass

602.23633 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C(=C/CC[C@@](C)(O)C=C)C(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C31H38O12/c1-4-31(3,40)13-5-6-17(2)29(39)41-16-24-26(36)27(37)28(38)30(43-24)42-23-15-20(33)14-22(35)25(23)21(34)12-9-18-7-10-19(32)11-8-18/h4,6-8,10-11,14-15,24,26-28,30,32-33,35-38,40H,1,5,9,12-13,16H2,2-3H3/b17-6+/t24-,26-,27+,28-,30-,31+/m1/s1

InChI Key

CMSDXHIPGKRUON-KNVMSICZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.edu.cn	Not Available	Not Available	2022-12-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	chenhp@mail.scuec.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

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 Malahupinoside A (NP0331245)

MOL for NP0331245 (Malahupinoside A)

3D MOL for NP0331245 (Malahupinoside A)

3D SDF for NP0331245 (Malahupinoside A)

3D-SDF for NP0331245 (Malahupinoside A)

PDB for NP0331245 (Malahupinoside A)

3D PDB for NP0331245 (Malahupinoside A)

SMILES for NP0331245 (Malahupinoside A)

INCHI for NP0331245 (Malahupinoside A)

Structure for NP0331245 (Malahupinoside A)

3D Structure for NP0331245 (Malahupinoside A)