NP-MRD: Showing NP-Card for Glyclauxin D (NP0331553)

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Record Information

Version

1.0

Created at

2023-03-17 17:54:19 UTC

Updated at

2024-04-19 09:45:29 UTC

NP-MRD ID

NP0331553

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glyclauxin D

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303172318542D          

 49 56  0  0  1  0            999 V2000
    2.3638    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -0.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2167   -0.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3442    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2962   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4961   -0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.0233    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
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 11 10  1  6  0  0  0
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 21 22  2  0  0  0  0
  7 22  1  0  0  0  0
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 28 35  2  0  0  0  0
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 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 38  1  1  0  0  0
 24 39  1  0  0  0  0
  6 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  1  0  0  0
 42 45  1  1  0  0  0
 42 46  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  2  0  0  0  0
 23 48  2  0  0  0  0
  9 49  2  0  0  0  0
M  END


  Mrv1652303172318542D          

 49 56  0  0  1  0            999 V2000
    2.3638    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    2.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    1.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471   -0.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2167   -0.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3442    0.5054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8589   -0.8277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6285   -0.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7314   -1.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3736   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461   -2.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9618   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3196   -1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3932    0.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814    0.3526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1104    0.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3369   -0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020   -1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    1.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1242   -0.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -0.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0106   -1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -1.7582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3396    1.5996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1765    0.8843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3618    1.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    2.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867    1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    2.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.9804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.0233    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  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  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 29 46  1  0  0  0  0
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 23 48  2  0  0  0  0
  9 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)[C@@]1([H])C(=O)C3=CN([C@H]4CO[C@H](CO)[C@@H](O)[C@@H]4O)C(=O)C4=C3C(=C(C)C=C4O)[C@@]21OC

> <INCHI_IDENTIFIER>
InChI=1S/C33H31NO13/c1-10-4-15(37)20-22-17(10)27(41)23-29(42)32(22,9-47-31(20)44)28-24(38)12-6-34(13-8-46-16(7-35)26(40)25(13)39)30(43)19-14(36)5-11(2)21(18(12)19)33(23,28)45-3/h4-6,13,16,23,25-26,28-29,35-37,39-40,42H,7-9H2,1-3H3/t13-,16+,23-,25+,26+,28+,29-,32-,33+/m0/s1

> <INCHI_KEY>
QQMHVDJCYZDZOA-ZAQPXTLMSA-N

> <FORMULA>
C33H31NO13

> <MOLECULAR_WEIGHT>
649.605

> <EXACT_MASS>
649.179540062

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  C   UNK     0       4.412   5.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.611   4.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.048   4.811   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.246   3.844   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.683   4.398   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.373   2.734   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.572   1.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.008   2.322   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.207   1.355   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       8.969  -0.166   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.168  -1.133   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.605  -0.578   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.842   0.943   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.803  -1.545   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.240  -0.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.565  -3.067   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.764  -4.033   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.526  -5.555   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      11.129  -3.621   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.930  -2.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.533  -0.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.334   0.246   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.897  -0.309   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.699   0.658   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.073   0.307   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.496  -1.218   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.497  -2.397   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.431   0.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.196   2.082   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.766   2.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.388   3.641   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.698   0.991   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.098  -0.436   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -3.034  -1.659   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.553  -0.642   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.020  -2.109   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.017  -3.282   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.135   1.213   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0       3.937   2.180   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.047   3.716   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.771   4.579   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.501   2.986   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.196   1.651   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.675   1.893   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       1.620   4.249   0.000  0.00  0.00           H+0
HETATM   46  C   UNK     0       0.908   3.284   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.422   4.745   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.659  -1.830   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      10.644   1.910   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4                                                            
CONECT    6    2    7   39                                                  
CONECT    7    6    8   22                                                  
CONECT    8    7    4    9                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   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   20                                                       
CONECT   20   19   11                                                       
CONECT   21   10   22                                                       
CONECT   22   21    7   23                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   38   39                                             
CONECT   25   24   26   28   43                                             
CONECT   26   25   27                                                       
CONECT   27   26   36                                                       
CONECT   28   25   29   35                                                  
CONECT   29   28   30   46                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   28   33   36                                                  
CONECT   36   35   27   37                                                  
CONECT   37   36                                                            
CONECT   38   24                                                            
CONECT   39   24    6   40   42                                             
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   45   46                                             
CONECT   43   42   25   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   42   29   47                                                  
CONECT   47   46                                                            
CONECT   48   23                                                            
CONECT   49    9                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₁NO₁₃

Average Mass

649.6050 Da

Monoisotopic Mass

649.17954 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12[C@H](O)[C@]3(COC(=O)C4=C3C(=C(C)C=C4O)C1=O)[C@@]1([H])C(=O)C3=CN([C@H]4CO[C@H](CO)[C@@H](O)[C@@H]4O)C(=O)C4=C3C(=C(C)C=C4O)[C@@]21OC

InChI Identifier

InChI=1S/C33H31NO13/c1-10-4-15(37)20-22-17(10)27(41)23-29(42)32(22,9-47-31(20)44)28-24(38)12-6-34(13-8-46-16(7-35)26(40)25(13)39)30(43)19-14(36)5-11(2)21(18(12)19)33(23,28)45-3/h4-6,13,16,23,25-26,28-29,35-37,39-40,42H,7-9H2,1-3H3/t13-,16+,23-,25+,26+,28+,29-,32-,33+/m0/s1

InChI Key

QQMHVDJCYZDZOA-ZAQPXTLMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 151 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	taizong.wu@uq.edu.au	Not Available	Not Available	2023-03-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.91 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600.08 MHz, C2D6OS, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	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 Glyclauxin D (NP0331553)

MOL for NP0331553 (Glyclauxin D)

3D MOL for NP0331553 (Glyclauxin D)

3D SDF for NP0331553 (Glyclauxin D)

3D-SDF for NP0331553 (Glyclauxin D)

PDB for NP0331553 (Glyclauxin D)

3D PDB for NP0331553 (Glyclauxin D)

SMILES for NP0331553 (Glyclauxin D)

INCHI for NP0331553 (Glyclauxin D)

Structure for NP0331553 (Glyclauxin D)

3D Structure for NP0331553 (Glyclauxin D)