NP-MRD: Showing NP-Card for megapolipeptin B (NP0332798)

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Record Information

Version

2.0

Created at

2024-04-20 01:45:01 UTC

Updated at

2024-09-16 20:05:47 UTC

NP-MRD ID

NP0332798

Natural Product DOI

https://doi.org/10.57994/2069

Secondary Accession Numbers

None

Natural Product Identification

Common Name

megapolipeptin B

Description

Based on a literature review very few articles have been published on megapolipeptin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022304212D          

 69 68  0  0  0  0            999 V2000
    9.1855    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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M  END


  Mrv2104 01022304212D          

 69 68  0  0  0  0            999 V2000
    9.1855    6.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0332798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C(=O)NC(CC(O)CC\C=C\CC\C=C\CC\C=C\CCCC(C)OC(CC(=O)CCC(O)=O)C(O)=O)CC(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(O)CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1/C47H77N5O17/c1-28(2)43(63)46(66)49-32(24-39(60)51-41(30(4)54)45(65)52-42(31(5)55)44(64)50-35(27-53)36(58)26-38(48)59)23-33(56)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(3)69-37(47(67)68)25-34(57)21-22-40(61)62/h6,8,11,13-14,16,28-33,35-37,41-42,53-56,58H,7,9-10,12,15,17-27H2,1-5H3,(H2,48,59)(H,49,66)(H,50,64)(H,51,60)(H,52,65)(H,61,62)(H,67,68)/b8-6+,13-11+,16-14+

> <INCHI_KEY>
CMEYWLNNTWMAAL-ONAJXFQVNA-N

> <FORMULA>
C47H77N5O17

> <MOLECULAR_WEIGHT>
984.151

> <EXACT_MASS>
983.531446039

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
105.90235048918068

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(6E,10E,14E)-21-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-18-hydroxy-20-(3-methyl-2-oxobutanamido)henicosa-6,10,14-trien-2-yl]oxy}-4-oxoheptanedioic acid

> <JCHEM_LOGP>
-0.1390999256666685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.347092894333742

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6226543204005606

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371141640492135

> <JCHEM_POLAR_SURFACE_AREA>
378.6099999999999

> <JCHEM_REFRACTIVITY>
252.1554000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6E,10E,14E)-21-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-18-hydroxy-20-(3-methyl-2-oxobutanamido)henicosa-6,10,14-trien-2-yl]oxy}-4-oxoheptanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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  N   UNK     0      17.146  12.979   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.814  12.979   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.147   9.129   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.814   8.359   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      22.481  11.439   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.148  12.979   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      26.482  13.749   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      23.815  13.749   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      26.482  10.669   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.149   9.129   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      30.483   8.359   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      27.816   8.359   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      30.483  11.439   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      34.484   9.129   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      35.818   8.359   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.818   6.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.152   6.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      38.485   6.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      37.152   4.509   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.484   6.049   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      37.152   9.129   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      38.057   9.424   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.821  10.669   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      54.489  11.439   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      54.489  12.979   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      55.823  13.749   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.823  15.289   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      54.489  16.059   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      57.157  16.059   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      57.157  17.599   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      55.823  18.369   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      55.823  19.909   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      54.489  17.599   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      58.490  18.369   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      58.490  19.909   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      59.824  20.679   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      59.824  22.219   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      61.158  22.989   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      61.158  24.529   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      62.491  22.219   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      57.157  20.679   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      31.817   9.129   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      27.816  12.979   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      23.815   9.129   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      15.813  10.669   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   69                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   68                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   67                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   66                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27                                                            
CONECT   32   26                                                            
CONECT   33   24   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   54   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   59                                                            
CONECT   66   22                                                            
CONECT   67   16                                                            
CONECT   68   10                                                            
CONECT   69    2                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₇N₅O₁₇

Average Mass

984.1510 Da

Monoisotopic Mass

983.53145 Da

IUPAC Name

2-{[(6E,10E,14E)-21-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-18-hydroxy-20-(3-methyl-2-oxobutanamido)henicosa-6,10,14-trien-2-yl]oxy}-4-oxoheptanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C(=O)NC(CC(O)CC\C=C\CC\C=C\CC\C=C\CCCC(C)OC(CC(=O)CCC(O)=O)C(O)=O)CC(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(O)CC(N)=O

InChI Identifier

InChI=1/C47H77N5O17/c1-28(2)43(63)46(66)49-32(24-39(60)51-41(30(4)54)45(65)52-42(31(5)55)44(64)50-35(27-53)36(58)26-38(48)59)23-33(56)20-18-16-14-12-10-8-6-7-9-11-13-15-17-19-29(3)69-37(47(67)68)25-34(57)21-22-40(61)62/h6,8,11,13-14,16,28-33,35-37,41-42,53-56,58H,7,9-10,12,15,17-27H2,1-5H3,(H2,48,59)(H,49,66)(H,50,64)(H,51,60)(H,52,65)(H,61,62)(H,67,68)/b8-6+,13-11+,16-14+

InChI Key

CMEYWLNNTWMAAL-ONAJXFQVNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	michael_recchia@sfu.ca	Simon Fraser University	Michael Recchia	2024-04-20	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	michael_recchia@sfu.ca	Simon Fraser University	Michael Recchia	2024-04-20	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	michael_recchia@sfu.ca	Simon Fraser University	Michael Recchia	2024-04-20	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, C2D6OS, experimental)	michael_recchia@sfu.ca	Simon Fraser University	Michael Recchia	2024-04-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	michael_recchia@sfu.ca	Simon Fraser University	Michael Recchia	2024-04-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 601 MHz, C2D6OS, experimental)	michael_recchia@sfu.ca	Simon Fraser University	Michael Recchia	2024-04-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
megapolitana FERM BP-3421		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
logP	-0.14	ChemAxon
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	378.61 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	252.16 m³·mol⁻¹	ChemAxon
Polarizability	105.9 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for megapolipeptin B (NP0332798)

MOL for NP0332798 (megapolipeptin B)

3D MOL for NP0332798 (megapolipeptin B)

3D SDF for NP0332798 (megapolipeptin B)

3D-SDF for NP0332798 (megapolipeptin B)

PDB for NP0332798 (megapolipeptin B)

3D PDB for NP0332798 (megapolipeptin B)

SMILES for NP0332798 (megapolipeptin B)

INCHI for NP0332798 (megapolipeptin B)

Structure for NP0332798 (megapolipeptin B)

3D Structure for NP0332798 (megapolipeptin B)