NP-MRD: Showing NP-Card for Megalochelin (NP0331566)

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Record Information

Version

1.0

Created at

2023-03-20 16:00:18 UTC

Updated at

2024-04-19 09:46:01 UTC

NP-MRD ID

NP0331566

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Megalochelin

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303202317002D          

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M  END


  Mrv1652303202317002D          

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M  END
> <DATABASE_ID>
NP0331566

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)C2=C(O)C(O)=CC=C2C2=C(C[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN(O)C=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O)N=CN2)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C60H90N18O24/c1-26(2)17-35-52(92)76-47(29(6)83)59(99)72-36(18-34-48(66-24-65-34)30-11-13-39(84)49(89)44(30)56(96)64-19-41(86)62-20-43(88)74-46(28(5)82)58(98)73-38(23-80)55(95)71-35)53(93)75-45(27(3)4)57(97)69-32(12-14-40(61)85)51(91)68-31(9-7-15-77(101)25-81)50(90)63-21-42(87)67-37(22-79)54(94)70-33-10-8-16-78(102)60(33)100/h11,13,24-29,31-33,35-38,45-47,79-80,82-84,89,101-102H,7-10,12,14-23H2,1-6H3,(H2,61,85)(H,62,86)(H,63,90)(H,64,96)(H,65,66)(H,67,87)(H,68,91)(H,69,97)(H,70,94)(H,71,95)(H,72,99)(H,73,98)(H,74,88)(H,75,93)(H,76,92)/t28-,29-,31-,32-,33-,35-,36-,37-,38-,45+,46+,47+/m1/s1

> <INCHI_KEY>
OHOXURSLAIDZLM-JXPPTWCPSA-N

> <FORMULA>
C60H90N18O24

> <MOLECULAR_WEIGHT>
1447.482

> <EXACT_MASS>
1446.63753585

$$$$

HEADER    PROTEIN                                 20-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-23         0                                  
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HETATM   23  C   UNK     0      12.259   0.032   0.000  0.00  0.00           C+0
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HETATM   35  C   UNK     0      19.535   4.504   0.000  0.00  0.00           C+0
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HETATM   45  C   UNK     0      24.869   7.584   0.000  0.00  0.00           C+0
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HETATM   48  O   UNK     0      27.537   9.124   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      26.203  11.434   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      27.537  12.204   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      24.869   4.504   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      26.203   5.274   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      27.537   4.504   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.870   5.274   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      30.204   4.504   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0      31.538   5.274   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.538   6.814   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      32.871   7.584   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      32.871   4.504   0.000  0.00  0.00           C+0
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HETATM   62  C   UNK     0      36.872   5.274   0.000  0.00  0.00           C+0
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HETATM   94  O   UNK     0      -0.141   6.324   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       4.729   9.135   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      10.238   8.010   0.000  0.00  0.00           O+0
HETATM   97  N   UNK     0      13.881   1.923   0.000  0.00  0.00           N+0
HETATM   98  C   UNK     0      14.683   0.609   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0      13.681  -0.560   0.000  0.00  0.00           N+0
HETATM  100  O   UNK     0      10.337  -5.254   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       5.362  -6.593   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       0.283  -4.182   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    7                                                  
CONECT    5    4    6   93                                                  
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9  102                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12  101                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15  100                                                  
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   24   99                                                  
CONECT   24   23   25   97                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   75                                                  
CONECT   27   26   28   74                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   73                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   35   42   72                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   43   52   71                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   70                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   59                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   56   60   69                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   67                                                  
CONECT   62   61   63   68                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   61                                                       
CONECT   68   62                                                            
CONECT   69   59                                                            
CONECT   70   54                                                            
CONECT   71   51                                                            
CONECT   72   41                                                            
CONECT   73   33                                                            
CONECT   74   27                                                            
CONECT   75   26   76                                                       
CONECT   76   75   77   96                                                  
CONECT   77   76   78   81                                                  
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   77   82                                                       
CONECT   82   81   83   95                                                  
CONECT   83   82   84   88                                                  
CONECT   84   83   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   83   89                                                       
CONECT   89   88   90   94                                                  
CONECT   90   89   91   93                                                  
CONECT   91   90   92                                                       
CONECT   92   91                                                            
CONECT   93   90    5                                                       
CONECT   94   89                                                            
CONECT   95   82                                                            
CONECT   96   76                                                            
CONECT   97   24   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98   23                                                       
CONECT  100   14                                                            
CONECT  101   11                                                            
CONECT  102    8                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₀N₁₈O₂₄

Average Mass

1447.4820 Da

Monoisotopic Mass

1446.63754 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H]1NC(=O)[C@@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)C2=C(O)C(O)=CC=C2C2=C(C[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCN(O)C=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O)N=CN2)[C@@H](C)O

InChI Identifier

InChI=1S/C60H90N18O24/c1-26(2)17-35-52(92)76-47(29(6)83)59(99)72-36(18-34-48(66-24-65-34)30-11-13-39(84)49(89)44(30)56(96)64-19-41(86)62-20-43(88)74-46(28(5)82)58(98)73-38(23-80)55(95)71-35)53(93)75-45(27(3)4)57(97)69-32(12-14-40(61)85)51(91)68-31(9-7-15-77(101)25-81)50(90)63-21-42(87)67-37(22-79)54(94)70-33-10-8-16-78(102)60(33)100/h11,13,24-29,31-33,35-38,45-47,79-80,82-84,89,101-102H,7-10,12,14-23H2,1-6H3,(H2,61,85)(H,62,86)(H,63,90)(H,64,96)(H,65,66)(H,67,87)(H,68,91)(H,69,97)(H,70,94)(H,71,95)(H,72,99)(H,73,98)(H,74,88)(H,75,93)(H,76,92)/t28-,29-,31-,32-,33-,35-,36-,37-,38-,45+,46+,47+/m1/s1

InChI Key

OHOXURSLAIDZLM-JXPPTWCPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 300 MHz, CD3OD, experimental)	miorio@naicons.com	Not Available	Not Available	2023-03-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300.13 MHz, CD₃OD, 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 Megalochelin (NP0331566)

MOL for NP0331566 (Megalochelin)

3D MOL for NP0331566 (Megalochelin)

3D SDF for NP0331566 (Megalochelin)

3D-SDF for NP0331566 (Megalochelin)

PDB for NP0331566 (Megalochelin)

3D PDB for NP0331566 (Megalochelin)

SMILES for NP0331566 (Megalochelin)

INCHI for NP0331566 (Megalochelin)

Structure for NP0331566 (Megalochelin)

3D Structure for NP0331566 (Megalochelin)