NP-MRD: Showing NP-Card for Bokeelamide C (NP0341804)

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Record Information

Version

2.0

Created at

2024-09-15 19:49:45 UTC

Updated at

2024-10-21 15:35:08 UTC

NP-MRD ID

NP0341804

Natural Product DOI

https://doi.org/10.57994/3290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bokeelamide C

Description

Bokeelamide C belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Bokeelamide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05302322212D          

 57 57  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 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  1  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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37 51  2  0  0  0  0
 26 52  2  0  0  0  0
 18 53  2  0  0  0  0
 13 54  2  0  0  0  0
  8 55  2  0  0  0  0
  6 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END


  Mrv2104 05302322212D          

 57 57  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 27 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  1  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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 37 51  2  0  0  0  0
 26 52  2  0  0  0  0
 18 53  2  0  0  0  0
 13 54  2  0  0  0  0
  8 55  2  0  0  0  0
  6 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0341804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)NC(CCCN(O)C(C)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C36H63N7O14/c1-3-4-5-6-7-8-9-10-11-12-13-18-28(47)37-24(16-14-19-42(56)23(2)46)31(49)41-29(30(48)36(54)55)34(52)40-27(22-45)33(51)39-26(21-44)32(50)38-25-17-15-20-43(57)35(25)53/h24-27,29-30,44-45,48,56-57H,3-22H2,1-2H3,(H,37,47)(H,38,50)(H,39,51)(H,40,52)(H,41,49)(H,54,55)

> <INCHI_KEY>
AGYYXHNRSAWMIR-UHFFFAOYNA-N

> <FORMULA>
C36H63N7O14

> <MOLECULAR_WEIGHT>
817.935

> <EXACT_MASS>
817.443299737

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
84.71579129997032

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-[5-(N-hydroxyacetamido)-2-tetradecanamidopentanamido]propanoic acid

> <JCHEM_LOGP>
-2.064203084

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.032162388755083

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4764847814402082

> <JCHEM_PKA_STRONGEST_BASIC>
-4.154697846644688

> <JCHEM_POLAR_SURFACE_AREA>
324.57

> <JCHEM_REFRACTIVITY>
200.02510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-[5-(N-hydroxyacetamido)-2-tetradecanamidopentanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-23         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      20.005   2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      24.006   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.340   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.675   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.008   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      33.342   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      37.343   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      38.677   2.310   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.338   3.850   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   55                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   54                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   19   53                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   52                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38   51                                                  
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                                                            
CONECT   51   37                                                            
CONECT   52   26                                                            
CONECT   53   18                                                            
CONECT   54   13                                                            
CONECT   55    8                                                            
CONECT   56    6    2   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₃N₇O₁₄

Average Mass

817.9350 Da

Monoisotopic Mass

817.44330 Da

IUPAC Name

2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-[5-(N-hydroxyacetamido)-2-tetradecanamidopentanamido]propanoic acid

Traditional Name

2-hydroxy-3-{[2-hydroxy-1-({2-hydroxy-1-[(1-hydroxy-2-oxopiperidin-3-yl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-[5-(N-hydroxyacetamido)-2-tetradecanamidopentanamido]propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)NC(CCCN(O)C(C)=O)C(=O)NC(C(O)C(O)=O)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O

InChI Identifier

InChI=1/C36H63N7O14/c1-3-4-5-6-7-8-9-10-11-12-13-18-28(47)37-24(16-14-19-42(56)23(2)46)31(49)41-29(30(48)36(54)55)34(52)40-27(22-45)33(51)39-26(21-44)32(50)38-25-17-15-20-43(57)35(25)53/h24-27,29-30,44-45,48,56-57H,3-22H2,1-2H3,(H,37,47)(H,38,50)(H,39,51)(H,40,52)(H,41,49)(H,54,55)

InChI Key

AGYYXHNRSAWMIR-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	rosen8@vt.edu	Virginia Tech	Rose Campbell	2024-09-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	rosen8@vt.edu	Virginia Tech	Rose Campbell	2024-09-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	rosen8@vt.edu	Virginia Tech	Rose Campbell	2024-09-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	rosen8@vt.edu	Virginia Tech	Rose Campbell	2024-09-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	rosen8@vt.edu	Virginia Tech	Rose Campbell	2024-09-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	rosen8@vt.edu	Virginia Tech	Rose Campbell	2024-09-15	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
khazarica		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Aspartic acid or derivatives
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Piperidinone
Hydroxy fatty acid
Heterocyclic fatty acid
Delta-lactam
Fatty acyl
Fatty acid
Piperidine
N-acyl-amine
Monosaccharide
Hydroxy acid
Fatty amide
Alpha-hydroxy acid
Acetohydroxamic acid
Acetamide
Secondary alcohol
Carboxamide group
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-2.1	ChemAxon
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	324.57 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	200.03 m³·mol⁻¹	ChemAxon
Polarizability	84.72 Å³	ChemAxon
Number of Rings	1	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 Bokeelamide C (NP0341804)

MOL for NP0341804 (Bokeelamide C)

3D MOL for NP0341804 (Bokeelamide C)

3D SDF for NP0341804 (Bokeelamide C)

3D-SDF for NP0341804 (Bokeelamide C)

PDB for NP0341804 (Bokeelamide C)

3D PDB for NP0341804 (Bokeelamide C)

SMILES for NP0341804 (Bokeelamide C)

INCHI for NP0341804 (Bokeelamide C)

Structure for NP0341804 (Bokeelamide C)

3D Structure for NP0341804 (Bokeelamide C)