NP-MRD: Showing NP-Card for megapolipeptin A (NP0332797)

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Record Information

Version

2.0

Created at

2024-04-20 01:38:17 UTC

Updated at

2024-11-01 00:17:04 UTC

NP-MRD ID

NP0332797

Natural Product DOI

https://doi.org/10.57994/2068

Secondary Accession Numbers

None

Natural Product Identification

Common Name

megapolipeptin A

Description

Megapolipeptin A belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on megapolipeptin A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022304152D          

 67 66  0  0  0  0            999 V2000
   10.4230    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6250    5.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   11.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   10.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572   11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572   12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716   13.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716   13.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861   12.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   11.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  2  0  0  0  0
 26 32  2  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 52 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 57 63  2  0  0  0  0
 22 64  2  0  0  0  0
 16 65  2  0  0  0  0
 10 66  2  0  0  0  0
  2 67  2  0  0  0  0
M  END


  Mrv2104 01022304152D          

 67 66  0  0  0  0            999 V2000
   10.4230    7.6677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    3.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6250    5.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    9.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137   11.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   10.1427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427   10.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427   11.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572   11.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572   12.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716   13.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716   13.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861   12.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282   11.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 53 55  2  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 57 63  2  0  0  0  0
 22 64  2  0  0  0  0
 16 65  2  0  0  0  0
 10 66  2  0  0  0  0
  2 67  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)C(=O)NC(CC(O)CCCC\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/C45H75N5O17/c1-26(2)41(61)44(64)47-30(22-37(58)49-39(28(4)52)43(63)50-40(29(5)53)42(62)48-33(25-51)34(56)24-36(46)57)21-31(54)18-16-14-12-10-8-6-7-9-11-13-15-17-27(3)67-35(45(65)66)23-32(55)19-20-38(59)60/h8-11,26-31,33-35,39-40,51-54,56H,6-7,12-25H2,1-5H3,(H2,46,57)(H,47,64)(H,48,62)(H,49,58)(H,50,63)(H,59,60)(H,65,66)/b10-8+,11-9+

> <INCHI_KEY>
ZELDEKGXLSTJLM-GFULKKFKNA-N

> <FORMULA>
C45H75N5O17

> <MOLECULAR_WEIGHT>
958.113

> <EXACT_MASS>
957.515795975

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
102.38538229682229

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(6E,10E)-19-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-16-hydroxy-18-(3-methyl-2-oxobutanamido)nonadeca-6,10-dien-2-yl]oxy}-4-oxoheptanedioic acid

> <JCHEM_LOGP>
-0.6663155990000017

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.347092894629825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6226543204693855

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9371141640492135

> <JCHEM_POLAR_SURFACE_AREA>
378.6099999999999

> <JCHEM_REFRACTIVITY>
241.8368000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6E,10E)-19-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-16-hydroxy-18-(3-methyl-2-oxobutanamido)nonadeca-6,10-dien-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      19.456  14.313   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      22.124  14.313   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.457  10.463   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      22.124   9.693   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      24.791  12.773   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.458  14.313   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      28.792  15.083   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      26.125  15.083   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      28.792  12.003   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.459  10.463   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.793   9.693   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      30.126   9.693   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      32.793  12.773   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      36.794  10.463   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      38.128   9.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      38.128   8.153   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      39.462   7.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.795   8.153   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.462   5.843   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      36.794   7.383   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      39.462  10.463   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      40.367  10.757   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      48.797  12.773   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      51.465  12.773   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      52.798  12.003   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      54.132  12.773   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      54.132  14.313   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      55.466  15.083   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      55.466  16.623   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      54.132  17.393   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      56.799  17.393   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      56.799  18.933   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      55.466  19.703   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      55.466  21.243   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      54.132  18.933   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      58.133  19.703   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      58.133  21.243   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      59.467  22.013   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      59.467  23.553   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      60.800  24.323   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      60.800  25.863   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      62.134  23.553   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      56.799  22.013   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      34.127  10.463   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      30.126  14.313   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      26.125  10.463   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      18.123  12.003   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   67                                                  
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   66                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   65                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22                                                       
CONECT   22   21   23   64                                                  
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   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   52   57                                                       
CONECT   57   56   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   57                                                            
CONECT   64   22                                                            
CONECT   65   16                                                            
CONECT   66   10                                                            
CONECT   67    2                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₅N₅O₁₇

Average Mass

958.1130 Da

Monoisotopic Mass

957.51580 Da

IUPAC Name

2-{[(6E,10E)-19-{[1-({1-[(4-carbamoyl-1,3-dihydroxybutan-2-yl)carbamoyl]-2-hydroxypropyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-16-hydroxy-18-(3-methyl-2-oxobutanamido)nonadeca-6,10-dien-2-yl]oxy}-4-oxoheptanedioic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C(=O)NC(CC(O)CCCC\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/C45H75N5O17/c1-26(2)41(61)44(64)47-30(22-37(58)49-39(28(4)52)43(63)50-40(29(5)53)42(62)48-33(25-51)34(56)24-36(46)57)21-31(54)18-16-14-12-10-8-6-7-9-11-13-15-17-27(3)67-35(45(65)66)23-32(55)19-20-38(59)60/h8-11,26-31,33-35,39-40,51-54,56H,6-7,12-25H2,1-5H3,(H2,46,57)(H,47,64)(H,48,62)(H,49,58)(H,50,63)(H,59,60)(H,65,66)/b10-8+,11-9+

InChI Key

ZELDEKGXLSTJLM-GFULKKFKNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] 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
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
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, C3D6O, 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

Description

This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Gamma-keto acid
Short-chain keto acid
Hydroxy fatty acid
Branched fatty acid
Fatty acyl
N-acyl-amine
Keto acid
Fatty amide
Dicarboxylic acid or derivatives
Secondary alcohol
Ketone
Carboxamide group
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	-0.67	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	38	ChemAxon
Refractivity	241.84 m³·mol⁻¹	ChemAxon
Polarizability	102.39 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

Not Available

Showing NP-Card for megapolipeptin A (NP0332797)

MOL for NP0332797 (megapolipeptin A)

3D MOL for NP0332797 (megapolipeptin A)

3D SDF for NP0332797 (megapolipeptin A)

3D-SDF for NP0332797 (megapolipeptin A)

PDB for NP0332797 (megapolipeptin A)

3D PDB for NP0332797 (megapolipeptin A)

SMILES for NP0332797 (megapolipeptin A)

INCHI for NP0332797 (megapolipeptin A)

Structure for NP0332797 (megapolipeptin A)

3D Structure for NP0332797 (megapolipeptin A)