NP-MRD: Showing NP-Card for drymariamide H (NP0332782)

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Record Information

Version

1.0

Created at

2024-04-20 01:02:44 UTC

Updated at

2024-04-28 18:20:22 UTC

NP-MRD ID

NP0332782

Secondary Accession Numbers

None

Natural Product Identification

Common Name

drymariamide H

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022303392D          

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M  END


  Mrv2104 01022303392D          

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M  END
> <DATABASE_ID>
NP0332782

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H55N7O8/c1-25(2)22-30-36(51)45-31(24-28-15-17-29(50)18-16-28)41(56)48-20-8-12-33(48)37(52)43-26(3)40(55)47-19-7-13-34(47)39(54)46-32(23-27-10-5-4-6-11-27)42(57)49-21-9-14-35(49)38(53)44-30/h4-6,10-11,15-18,25-26,30-35,50H,7-9,12-14,19-24H2,1-3H3,(H,43,52)(H,44,53)(H,45,51)(H,46,54)/t26-,30-,31-,32-,33-,34-,35-/m0/s1

> <INCHI_KEY>
IFNXZZUSKGSJEG-OLPQHFNPSA-N

> <FORMULA>
C42H55N7O8

> <MOLECULAR_WEIGHT>
785.943

> <EXACT_MASS>
785.411211759

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  O   UNK     0      17.738   0.810   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.597  -0.225   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      15.131   0.245   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      15.033   1.782   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.315   2.636   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.792   2.053   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.371   1.612   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      11.108   2.494   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.556   3.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.096   3.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.599   2.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.713   1.841   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.581   0.306   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.105  -0.131   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.988   0.928   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.511   0.491   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.152  -1.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.675  -1.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.558  -0.385   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.917   1.113   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.394   1.551   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.158  -1.490   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.206  -1.589   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.451   2.722   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      14.034   3.958   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.924  -1.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.260  -2.495   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.946  -4.002   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.828  -4.030   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      15.783  -2.765   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      16.330  -4.205   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.357  -5.398   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.903  -6.838   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.424  -7.084   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.397  -5.890   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.917  -6.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.464  -7.576   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.984  -7.823   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.491  -8.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.970  -8.523   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      13.837  -5.152   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      13.052  -6.477   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.512  -6.460   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.727  -7.785   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.483  -9.127   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.023  -9.144   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.698 -10.452   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      10.757  -5.118   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       9.231  -5.330   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.285  -4.116   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       8.863  -2.689   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       7.684  -1.698   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.377  -2.512   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.748  -4.007   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.653  -6.758   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.807  -7.819   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      17.700  -4.908   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    8   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   14   23   51                                                  
CONECT   23   22                                                            
CONECT   24   12                                                            
CONECT   25    6                                                            
CONECT   26    2   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   26   29   31                                                  
CONECT   31   30   32   57                                                  
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   32   42                                                       
CONECT   42   41   43   56                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51   54                                                  
CONECT   51   50   22   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   50                                                       
CONECT   55   49                                                            
CONECT   56   42                                                            
CONECT   57   31                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₅N₇O₈

Average Mass

785.9430 Da

Monoisotopic Mass

785.41121 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O

InChI Identifier

InChI=1S/C42H55N7O8/c1-25(2)22-30-36(51)45-31(24-28-15-17-29(50)18-16-28)41(56)48-20-8-12-33(48)37(52)43-26(3)40(55)47-19-7-13-34(47)39(54)46-32(23-27-10-5-4-6-11-27)42(57)49-21-9-14-35(49)38(53)44-30/h4-6,10-11,15-18,25-26,30-35,50H,7-9,12-14,19-24H2,1-3H3,(H,43,52)(H,44,53)(H,45,51)(H,46,54)/t26-,30-,31-,32-,33-,34-,35-/m0/s1

InChI Key

IFNXZZUSKGSJEG-OLPQHFNPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C5D5N, experimental)	s19-zhangzongyi@simm.ac.cn	SIMM, CAS	zzy970618	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 599.634184926 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.793668479 MHz, C₅D₅N, 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

Species Name	Source	Reference
Drymaria cordata		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 drymariamide H (NP0332782)

MOL for NP0332782 (drymariamide H)

3D MOL for NP0332782 (drymariamide H)

3D SDF for NP0332782 (drymariamide H)

3D-SDF for NP0332782 (drymariamide H)

PDB for NP0332782 (drymariamide H)

3D PDB for NP0332782 (drymariamide H)

SMILES for NP0332782 (drymariamide H)

INCHI for NP0332782 (drymariamide H)

Structure for NP0332782 (drymariamide H)

3D Structure for NP0332782 (drymariamide H)