NP-MRD: Showing NP-Card for Pompanopeptin B (NP0082079)

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Record Information

Version

2.0

Created at

2022-04-29 03:08:24 UTC

Updated at

2022-04-29 03:08:24 UTC

NP-MRD ID

NP0082079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pompanopeptin B

Description

Pompanopeptin B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Pompanopeptin B is found in Lyngbya confervoides. Based on a literature review very few articles have been published on Pompanopeptin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205082D          

 69 72  0  0  1  0            999 V2000
    0.0470    4.1974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020    4.9820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    4.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    4.1974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 N   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
    1.9139   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    4.1094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   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
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    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 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0342    4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5620    6.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507    7.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    7.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0348    6.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    7.5406    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  1  0  0  0
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 28 29  1  0  0  0  0
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 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 17 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
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 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
  9 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 50 49  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
  5 58  1  1  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
  1 61  1  1  0  0  0
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 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
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 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 63 68  1  0  0  0  0
 66 69  1  0  0  0  0
M  END

     RDKit          3D

140143  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292205082D          

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M  END
> <DATABASE_ID>
NP0082079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C51H71N7O11/c1-6-32(4)44(50(67)68)57-51(69)55-39-12-9-10-30-52-45(62)40(28-20-34-16-24-37(60)25-17-34)53-47(64)42(13-8-7-11-33-14-22-36(59)23-15-33)58(5)49(66)41(29-21-35-18-26-38(61)27-19-35)54-48(65)43(31(2)3)56-46(39)63/h14-19,22-27,31-32,39-44,59-61H,6-13,20-21,28-30H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,56,63)(H,67,68)(H2,55,57,69)/t32-,39+,40-,41-,42-,43-,44-/m0/s1

> <INCHI_KEY>
CQFDBEAGHPQKOL-IBPDFIATSA-N

> <FORMULA>
C51H71N7O11

> <MOLECULAR_WEIGHT>
958.167

> <EXACT_MASS>
957.521156134

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
101.60875626043983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-({[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
5.665590646999999

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.170741016188547

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.877652708647693

> <JCHEM_PKA_STRONGEST_BASIC>
-5.440784643600016

> <JCHEM_POLAR_SURFACE_AREA>
275.83

> <JCHEM_REFRACTIVITY>
257.68850000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-({[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       0.088   7.835   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.564   9.300   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.104   9.300   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.009  10.546   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.580   7.835   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.001   6.930   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.001   0.770   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.573  -1.246   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.626   1.673   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.684   7.671   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.797   8.778   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.222   8.195   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.589  10.304   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.130   8.778   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.922  10.304   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.140  11.247   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.565  10.664   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.782  11.607   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.575  13.133   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.149  13.716   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -1.932  12.773   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -5.792  14.076   0.000  0.00  0.00           O+0
CONECT    1    2   23   61                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22    1   24                                                  
CONECT   24   23                                                            
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33                                                            
CONECT   37   17   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   42                                                            
CONECT   46    9   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   50   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58    5   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61    1   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67   63                                                       
CONECT   69   66                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₇₁N₇O₁₁

Average Mass

958.1670 Da

Monoisotopic Mass

957.52116 Da

IUPAC Name

(2S,3S)-2-({[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

Traditional Name

(2S,3S)-2-({[(3S,6S,9S,12S,15R)-6-[4-(4-hydroxyphenyl)butyl]-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](NC1=O)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C51H71N7O11/c1-6-32(4)44(50(67)68)57-51(69)55-39-12-9-10-30-52-45(62)40(28-20-34-16-24-37(60)25-17-34)53-47(64)42(13-8-7-11-33-14-22-36(59)23-15-33)58(5)49(66)41(29-21-35-18-26-38(61)27-19-35)54-48(65)43(31(2)3)56-46(39)63/h14-19,22-27,31-32,39-44,59-61H,6-13,20-21,28-30H2,1-5H3,(H,52,62)(H,53,64)(H,54,65)(H,56,63)(H,67,68)(H2,55,57,69)/t32-,39+,40-,41-,42-,43-,44-/m0/s1

InChI Key

CQFDBEAGHPQKOL-IBPDFIATSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya confervoides	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Isoleucine or derivatives
Macrolactam
N-carbamoyl-alpha-amino acid
N-carbamoyl-alpha-amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Urea
Secondary carboxylic acid amide
Lactam
Carbonic acid derivative
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	3	ALOGPS
logP	5.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	275.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	257.69 m³·mol⁻¹	ChemAxon
Polarizability	101.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00048828

Chemspider ID

27023336

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24829364

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pompanopeptin B (NP0082079)

MOL for NP0082079 (Pompanopeptin B)

3D MOL for NP0082079 (Pompanopeptin B)

3D SDF for NP0082079 (Pompanopeptin B)

3D-SDF for NP0082079 (Pompanopeptin B)

PDB for NP0082079 (Pompanopeptin B)

3D PDB for NP0082079 (Pompanopeptin B)

SMILES for NP0082079 (Pompanopeptin B)

INCHI for NP0082079 (Pompanopeptin B)

Structure for NP0082079 (Pompanopeptin B)

3D Structure for NP0082079 (Pompanopeptin B)