NP-MRD: Showing NP-Card for Aeruginopeptin 95-A (NP0071944)

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Record Information

Version

2.0

Created at

2022-04-28 17:20:06 UTC

Updated at

2022-04-28 17:20:06 UTC

NP-MRD ID

NP0071944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginopeptin 95-A

Description

Aeruginopeptin 95A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Aeruginopeptin 95-A is found in Microcystis aeruginosa M228 and Microcystis aeruginosa TAC95. Based on a literature review very few articles have been published on Aeruginopeptin 95A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219202D          

 82 86  0  0  1  0            999 V2000
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M  END

     RDKit          3D

157161  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282219202D          

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   -0.1619   -3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6781   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0992   -4.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393   -5.2824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0672   -5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -5.3004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612   -5.9881    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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  1  1  1  0  0  0
 26 27  1  0  0  0  0
  4 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 18 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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  2  0  0  0  0
 43 45  1  0  0  0  0
 40 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
 49 50  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
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  0  0  0  0
 53 62  1  6  0  0  0
 49 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  1  0  0  0
 17 66  1  6  0  0  0
 13 67  1  6  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 67 70  1  6  0  0  0
  9 71  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 72 77  1  0  0  0  0
  8 78  1  0  0  0  0
  5 79  1  1  0  0  0
 79 80  1  0  0  0  0
 79 81  1  1  0  0  0
  3 82  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0071944

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)CC3=CC=C(O)C=C3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1

> <INCHI_KEY>
BIEZHRIRLVWXFT-FDAUJORUSA-N

> <FORMULA>
C56H75N9O17

> <MOLECULAR_WEIGHT>
1146.262

> <EXACT_MASS>
1145.528091991

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
115.16425867415009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S,3R)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]butanamido]pentanediamide

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
-1.5532799350000006

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.792456135089843

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.197628048136544

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759713

> <JCHEM_POLAR_SURFACE_AREA>
405.99

> <JCHEM_REFRACTIVITY>
289.3684000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S,3R)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]butanamido]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.154  -8.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.384  -9.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.844  -9.844   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       9.074  -8.510   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.534  -8.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.629  -7.089   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.572  -5.871   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.164  -6.613   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       5.164  -5.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.629  -4.597   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.902  -5.464   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       7.534  -3.176   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       9.074  -3.176   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.844  -1.842   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.074  -0.508   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      11.384  -1.842   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.154  -0.508   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.694  -0.508   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.464  -1.842   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.004  -1.842   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      13.694  -3.176   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      14.464  -4.509   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.694  -5.843   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      14.464  -7.177   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      12.154  -5.843   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      11.384  -7.177   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.844  -7.177   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.074  -5.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004  -4.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.774  -5.843   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.314  -5.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.084  -7.177   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.314  -8.510   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.774  -8.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.004  -7.177   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      19.084  -9.844   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      14.464   0.825   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      16.004   0.825   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.774  -0.508   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.774   2.159   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.004   3.493   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.774   4.826   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      14.464   6.160   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      16.774   7.494   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      18.314   2.159   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      19.084   3.493   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      18.314   4.826   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      20.624   3.493   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      21.394   4.826   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      22.934   4.826   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      23.704   3.493   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      23.704   6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.244   6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.014   7.494   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.244   8.827   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.014  10.161   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      27.554  10.161   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.324   8.827   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.554   7.494   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      28.324  11.495   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      22.934   7.494   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      21.394   2.159   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      22.934   2.159   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      20.624   0.825   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.384   0.825   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.304  -1.842   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.764  -1.842   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.994  -0.508   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.143  -0.311   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       3.918  -4.168   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.512  -4.794   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.351  -6.326   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.944  -6.952   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.302  -6.047   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -0.141  -4.515   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.266  -3.889   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       3.918  -7.518   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       6.793  -9.861   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       7.592 -11.177   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       5.254  -9.894   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       9.074 -11.178   0.000  0.00  0.00           O+0
CONECT    1    2   26                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   82                                                  
CONECT    4    3    5   27                                                  
CONECT    5    4    6   79                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   78                                                  
CONECT    9    8   10   71                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   67                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   66                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25    1   27                                                  
CONECT   27   26    4   28                                                  
CONECT   28   27                                                            
CONECT   29   22   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   18   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   63                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   62                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   53                                                            
CONECT   63   49   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63                                                            
CONECT   66   17                                                            
CONECT   67   13   68   70                                                  
CONECT   68   67   69                                                       
CONECT   69   68                                                            
CONECT   70   67                                                            
CONECT   71    9   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   72                                                       
CONECT   78    8                                                            
CONECT   79    5   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82    3                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₇₅N₉O₁₇

Average Mass

1146.2620 Da

Monoisotopic Mass

1145.52809 Da

IUPAC Name

(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-[(2S,3R)-3-hydroxy-2-[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanamido]butanamido]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]([C@@H](C)O)N2[C@H](O)CC[C@H](NC(=O)[C@H](CC3=CC=C(O)C=C3)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](O)CC3=CC=C(O)C=C3)[C@@H](C)O)[C@@H](C)OC1=O)C2=O

InChI Identifier

InChI=1S/C56H75N9O17/c1-7-28(2)44-56(81)82-31(5)46(63-48(73)37(21-23-42(57)71)58-52(77)45(29(3)66)62-51(76)41(70)27-34-15-19-36(69)20-16-34)53(78)60-39(25-33-13-17-35(68)18-14-33)49(74)59-38-22-24-43(72)65(54(38)79)47(30(4)67)55(80)64(6)40(50(75)61-44)26-32-11-9-8-10-12-32/h8-20,28-31,37-41,43-47,66-70,72H,7,21-27H2,1-6H3,(H2,57,71)(H,58,77)(H,59,74)(H,60,78)(H,61,75)(H,62,76)(H,63,73)/t28-,29+,30+,31+,37-,38-,39-,40-,41+,43+,44-,45-,46-,47-/m0/s1

InChI Key

BIEZHRIRLVWXFT-FDAUJORUSA-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
Microcystis aeruginosa M228	-	KNApSAcK
Microcystis aeruginosa TAC95	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Glutamine or derivatives
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Delta-lactam
Phenol
Piperidinone
Monocyclic benzene moiety
Fatty amide
Fatty acyl
N-acyl-amine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactone
Lactam
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Azacycle
Alkanolamine
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

cyclodepsipeptide (CHEBI:80072 )

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	1.08	ALOGPS
logP	-1.6	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	405.99 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	289.37 m³·mol⁻¹	ChemAxon
Polarizability	115.16 Å³	ChemAxon
Number of Rings	5	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

Not Available

Chemspider ID

30792048

KEGG Compound ID

C15744

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724559

PDB ID

Not Available

ChEBI ID

80072

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Aeruginopeptin 95-A (NP0071944)

MOL for NP0071944 (Aeruginopeptin 95-A)

3D MOL for NP0071944 (Aeruginopeptin 95-A)

3D SDF for NP0071944 (Aeruginopeptin 95-A)

3D-SDF for NP0071944 (Aeruginopeptin 95-A)

PDB for NP0071944 (Aeruginopeptin 95-A)

3D PDB for NP0071944 (Aeruginopeptin 95-A)

SMILES for NP0071944 (Aeruginopeptin 95-A)

INCHI for NP0071944 (Aeruginopeptin 95-A)

Structure for NP0071944 (Aeruginopeptin 95-A)

3D Structure for NP0071944 (Aeruginopeptin 95-A)