NP-MRD: Showing NP-Card for Aerucyclamide B (NP0007826)

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Record Information

Version

2.0

Created at

2020-12-09 05:20:50 UTC

Updated at

2021-07-15 16:58:39 UTC

NP-MRD ID

NP0007826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aerucyclamide B

Provided By

NPAtlas

Description

Aerucyclamide B belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Aerucyclamide B is found in Microcystis aeruginosa PCC 7806. Aerucyclamide B was first documented in 2008 (PMID: 18558743). Based on a literature review very few articles have been published on aerucyclamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106043D          

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M  END

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M  END


  Mrv1652306242106043D          

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    3.9194    0.2591    1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2650   -1.4371    3.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -1.1899    2.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -2.5570    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840   -0.4846   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -2.0378   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -2.1400    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2259   -2.8631    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808   -1.1879    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.2515   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3615    4.9961   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5070    2.3557    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    5.3232    0.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8899    2.7135   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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 13  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0007826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]2([H])N=C(O[C@]2([H])C([H])([H])[H])[C@@]([H])(N([H])C(=O)C2=C([H])SC(=N2)[C@]([H])(N([H])C(=O)C2=C([H])SC(=N2)C1([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9-13,17-19H,6-8H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,17-,18+,19-/m0/s1

> <INCHI_KEY>
JFWABYMXSVHLEW-ZUDVWZRRSA-N

> <FORMULA>
C24H32N6O4S2

> <MOLECULAR_WEIGHT>
532.68

> <EXACT_MASS>
532.192645882

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
55.62037861744629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.813725734

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.973600406872151

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.131995621159811

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5221148846471689

> <JCHEM_POLAR_SURFACE_AREA>
134.67000000000002

> <JCHEM_REFRACTIVITY>
134.7582

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
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 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 33  5  1  0
 13  9  1  0
 26 22  1  0
 35 31  1  0
  1 37  1  0
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  2 40  1  0
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  3 42  1  1
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  5 46  1  6
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 31 64  1  6
 35 65  1  1
 36 66  1  0
 36 67  1  0
 36 68  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.524  -4.477   0.086  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.807  -3.362  -0.907  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.508  -2.007  -0.309  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.389  -1.805   0.926  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.796  -0.866  -1.227  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.056  -0.853  -2.459  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.980  -1.664  -2.843  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.043  -2.251  -3.981  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.251  -1.915  -2.043  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.846  -3.157  -1.911  0.00  0.00           C+0
HETATM   11  S   UNK     0       2.183  -2.808  -0.901  0.00  0.00           S+0
HETATM   12  C   UNK     0       1.924  -1.135  -0.702  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.834  -0.935  -1.415  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.603   0.005   0.031  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.513  -0.620   1.063  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.767  -1.484   2.026  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.695  -1.262   0.421  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.625  -1.899   1.443  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.376   0.740  -0.922  0.00  0.00           N+0
HETATM   20  C   UNK     0       3.865   2.058  -0.781  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.057   2.328  -1.122  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.051   3.189  -0.241  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.402   4.522  -0.115  0.00  0.00           C+0
HETATM   24  S   UNK     0       1.990   5.194   0.567  0.00  0.00           S+0
HETATM   25  C   UNK     0       1.043   3.776   0.655  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.855   2.868   0.161  0.00  0.00           N+0
HETATM   27  C   UNK     0      -0.351   3.424   1.127  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.253   4.297   0.421  0.00  0.00           N+0
HETATM   29  C   UNK     0      -2.170   3.880  -0.579  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.319   4.641  -1.579  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.918   2.623  -0.468  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.238   1.494  -1.087  0.00  0.00           N+0
HETATM   33  C   UNK     0      -2.615   0.407  -0.484  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.763   0.789   0.860  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.151   2.149   0.927  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.661   2.244   1.199  0.00  0.00           C+0
HETATM   37  H   UNK     0      -3.398  -4.705   0.724  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.364  -5.407  -0.532  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.599  -4.319   0.648  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.123  -3.527  -1.753  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.871  -3.469  -1.184  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.469  -1.932   0.057  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.225  -1.108   0.709  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.855  -2.772   1.187  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.820  -1.363   1.768  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.915  -0.959  -1.447  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.396  -0.122  -3.160  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.562  -4.133  -2.334  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.768   0.550   0.496  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.919   0.259   1.664  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.265  -1.437   3.025  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.708  -1.190   2.124  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.774  -2.557   1.736  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.284  -0.485  -0.138  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.474  -2.038  -0.319  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.572  -2.140   0.893  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.226  -2.863   1.808  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.881  -1.188   2.250  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.626   0.252  -1.841  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.362   4.996  -0.395  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.448   3.512   2.211  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.507   2.356   0.827  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.201   5.323   0.696  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.890   2.713  -1.039  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.684   2.723   1.724  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.958   1.586   2.030  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.183   1.993   0.260  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.851   3.319   1.470  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   40   41                                             
CONECT    3    2    4    5   42                                             
CONECT    4    3   43   44   45                                             
CONECT    5    3    6   33   46                                             
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    9                                                       
CONECT   14   12   15   19   49                                             
CONECT   15   14   16   17   50                                             
CONECT   16   15   51   52   53                                             
CONECT   17   15   18   54   55                                             
CONECT   18   17   56   57   58                                             
CONECT   19   14   20   59                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   22                                                       
CONECT   27   25   28   61   62                                             
CONECT   28   27   29   63                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35   64                                             
CONECT   32   31   33                                                       
CONECT   33   32   34    5                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   31   65                                             
CONECT   36   35   66   67   68                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48   10                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   23                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   31                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   36                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
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   -3.3890   -1.8047    0.9264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956   -0.8662   -1.2274 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2514   -1.9150   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459   -3.1567   -1.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9237   -1.1353   -0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -0.9345   -1.4148 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    0.0049    0.0306 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5131   -0.6196    1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7669   -1.4843    2.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951   -1.2622    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0573    2.3275   -1.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0513    3.1887   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    4.5224   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8515    3.3194    1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
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 26 22  1  0
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  1 37  1  0
  1 38  1  0
  1 39  1  0
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  3 42  1  1
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 36 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂N₆O₄S₂

Average Mass

532.6800 Da

Monoisotopic Mass

532.19265 Da

IUPAC Name

(4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

Traditional Name

(4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1^{5,8}.1^{12,15}]tetracosa-1(21),5(24),12(23),14,19(22)-pentaene-2,9,16-trione

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)C2=CSC(=N2)[C@H](NC(=O)C2=CSC(CNC(=O)[C@H]3N=C1O[C@@H]3C)=N2)[C@@H](C)CC

InChI Identifier

InChI=1S/C24H32N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9-13,17-19H,6-8H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,17-,18+,19-/m0/s1

InChI Key

JFWABYMXSVHLEW-ZUDVWZRRSA-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 PCC 7806	NPAtlas	18558743

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxylic acid or derivatives
Azole
Heteroaromatic compound
Oxazoline
Thiazole
Carboxamide group
Imido ester
Lactam
Secondary carboxylic acid amide
Oxacycle
Azacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.8	ALOGPS
logP	2.81	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	134.76 m³·mol⁻¹	ChemAxon
Polarizability	55.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016056

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23342274

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24970831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Portmann C, Blom JF, Gademann K, Juttner F: Aerucyclamides A and B: isolation and synthesis of toxic ribosomal heterocyclic peptides from the cyanobacterium Microcystis aeruginosa PCC 7806. J Nat Prod. 2008 Jul;71(7):1193-6. doi: 10.1021/np800118g. Epub 2008 Jun 18. [PubMed:18558743 ]

Showing NP-Card for Aerucyclamide B (NP0007826)

MOL for NP0007826 (Aerucyclamide B)

3D MOL for NP0007826 (Aerucyclamide B)

3D SDF for NP0007826 (Aerucyclamide B)

3D-SDF for NP0007826 (Aerucyclamide B)

PDB for NP0007826 (Aerucyclamide B)

3D PDB for NP0007826 (Aerucyclamide B)

SMILES for NP0007826 (Aerucyclamide B)

INCHI for NP0007826 (Aerucyclamide B)

Structure for NP0007826 (Aerucyclamide B)

3D Structure for NP0007826 (Aerucyclamide B)