NP-MRD: Showing NP-Card for Microcystin-bHtry-bHtyr-[Glu(OMe)] (NP0333533)

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Record Information

Version

2.0

Created at

2024-06-27 00:52:09 UTC

Updated at

2025-07-30 21:53:25 UTC

NP-MRD ID

NP0333533

Natural Product DOI

https://doi.org/10.57994/2989

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microcystin-bHtry-bHtyr-[Glu(OMe)]

Description

Microcystin-bHtyr-bHtyr-[Glu(OMe)] 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 Microcystin-bHtyr-bHtyr-[Glu(OMe)].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03102323202D          

 81 84  0  0  1  0            999 V2000
   -9.3288   10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5275    9.8652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4412    9.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7267    8.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7267    7.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    7.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    7.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    6.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    6.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2978    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0123    4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 03102323202D          

 81 84  0  0  1  0            999 V2000
   -9.3288   10.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5275    9.8652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4412    9.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.7267    7.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    7.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    7.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    6.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2978    6.1572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2978    5.3322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0123    4.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0123    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3477   14.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1381   13.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1146   14.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5928   11.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2808    9.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6002   10.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
  9 20  1  6  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  6  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  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 48 54  1  0  0  0  0
 44 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 66  1  0  0  0  0
 67 68  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 68 71  2  0  0  0  0
 67 72  1  6  0  0  0
 72 73  1  0  0  0  0
  2 73  1  0  0  0  0
 73 74  2  0  0  0  0
 64 75  2  0  0  0  0
 61 76  2  0  0  0  0
 60 77  2  0  0  0  0
 56 78  2  0  0  0  0
 43 79  2  0  0  0  0
 35 80  2  0  0  0  0
 22 81  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H79N7O14/c1-35(33-36(2)50(80-8)34-43-15-11-10-12-16-43)21-30-46-37(3)53(71)65-49(60(79)81-9)31-32-51(70)67(7)40(6)56(74)61-39(5)55(73)64-48(20-14-18-42-24-28-45(69)29-25-42)58(76)66-52(59(77)78)38(4)54(72)63-47(57(75)62-46)19-13-17-41-22-26-44(68)27-23-41/h10-12,15-16,21-30,33,36-39,46-50,52,68-69H,6,13-14,17-20,31-32,34H2,1-5,7-9H3,(H,61,74)(H,62,75)(H,63,72)(H,64,73)(H,65,71)(H,66,76)(H,77,78)/b30-21+,35-33+/t36-,37-,38-,39+,46-,47-,48-,49?,50-,52+/m0/s1

> <INCHI_KEY>
JIEITCJLULFLOV-IHQXSJENSA-N

> <FORMULA>
C60H79N7O14

> <MOLECULAR_WEIGHT>
1122.327

> <EXACT_MASS>
1121.568500252

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
160

> <JCHEM_AVERAGE_POLARIZABILITY>
120.52378764168556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid

> <JCHEM_LOGP>
4.849931946666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.997733107343834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7736444398185607

> <JCHEM_PKA_STRONGEST_BASIC>
-5.44081714495076

> <JCHEM_POLAR_SURFACE_AREA>
308.19999999999993

> <JCHEM_REFRACTIVITY>
302.8480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-23         0                                  
HETATM    1  C   UNK     0     -17.414  18.781   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -15.918  18.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.757  16.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.423  16.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.423  14.574   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.090  13.804   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.756  14.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.090  12.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.756  11.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.756   9.954   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -13.090   9.184   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -13.090   7.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.422   9.184   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.422   7.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.089   6.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.089   5.334   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.422   4.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.756   5.334   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.756   6.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.422  12.264   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -17.164  16.257   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -18.194  17.402   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.861  17.650   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.793  16.424   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.197  15.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.670  14.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -18.074  13.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -16.546  13.196   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.951  11.776   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.883  10.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -16.287   9.130   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -18.410  10.744   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.006  12.164   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -20.487  19.057   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -22.019  19.218   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -22.645  20.625   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.740  21.871   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -24.177  20.786   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.082  19.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -26.614  19.701   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -24.456  18.133   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0     -24.803  22.193   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0     -26.335  22.354   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -26.961  23.761   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -28.493  23.922   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -29.398  22.676   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -28.772  21.269   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -29.677  20.023   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -29.050  18.616   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -29.956  17.370   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -31.487  17.531   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -32.392  16.286   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0     -32.113  18.938   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -31.208  20.184   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0     -26.056  25.007   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0     -26.682  26.414   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -25.777  27.659   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -26.403  29.066   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0     -24.246  27.498   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0     -23.619  26.092   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -22.088  25.931   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0     -21.461  24.524   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0     -22.366  23.278   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -19.930  24.363   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -19.303  22.956   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -17.772  22.795   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -17.145  21.388   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -16.240  22.634   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0     -14.709  22.473   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -14.082  21.066   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -16.867  24.041   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0     -15.614  21.227   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0     -14.987  19.820   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -13.453  19.692   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -19.024  25.609   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -21.182  27.176   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -24.524  24.846   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0     -28.214  26.575   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -27.240  21.108   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -22.924  17.972   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -17.920  18.917   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   73                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    9                                                            
CONECT   21    3   22                                                       
CONECT   22   21   23   81                                                  
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   23   35                                                       
CONECT   35   34   36   80                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42   44   79                                                  
CONECT   44   43   45   55                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   48                                                       
CONECT   55   44   56                                                       
CONECT   56   55   57   78                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   77                                                  
CONECT   61   60   62   76                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   75                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   68                                                            
CONECT   72   67   73                                                       
CONECT   73   72    2   74                                                  
CONECT   74   73                                                            
CONECT   75   64                                                            
CONECT   76   61                                                            
CONECT   77   60                                                            
CONECT   78   56                                                            
CONECT   79   43                                                            
CONECT   80   35                                                            
CONECT   81   22                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₇₉N₇O₁₄

Average Mass

1122.3270 Da

Monoisotopic Mass

1121.56850 Da

IUPAC Name

(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(4-hydroxyphenyl)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-22-(methoxycarbonyl)-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)OC)C(O)=O

InChI Identifier

InChI=1S/C60H79N7O14/c1-35(33-36(2)50(80-8)34-43-15-11-10-12-16-43)21-30-46-37(3)53(71)65-49(60(79)81-9)31-32-51(70)67(7)40(6)56(74)61-39(5)55(73)64-48(20-14-18-42-24-28-45(69)29-25-42)58(76)66-52(59(77)78)38(4)54(72)63-47(57(75)62-46)19-13-17-41-22-26-44(68)27-23-41/h10-12,15-16,21-30,33,36-39,46-50,52,68-69H,6,13-14,17-20,31-32,34H2,1-5,7-9H3,(H,61,74)(H,62,75)(H,63,72)(H,64,73)(H,65,71)(H,66,76)(H,77,78)/b30-21+,35-33+/t36-,37-,38-,39+,46-,47-,48-,49?,50-,52+/m0/s1

InChI Key

JIEITCJLULFLOV-IHQXSJENSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
MLEV NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2024-06-27	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2024-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	mbertin@uri.edu	Case Western Reserve University	Matt Bertin	2024-06-27	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
Moorena sp.		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
Cyclic alpha peptide
Glutamine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid ester
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Fatty acyl
Benzenoid
N-acyl-amine
Fatty amide
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Methyl ester
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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	4.85	ChemAxon
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	308.2 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	302.85 m³·mol⁻¹	ChemAxon
Polarizability	120.52 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

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 Microcystin-bHtry-bHtyr-[Glu(OMe)] (NP0333533)

MOL for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

3D MOL for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

3D SDF for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

3D-SDF for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

PDB for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

3D PDB for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

SMILES for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

INCHI for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

Structure for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])

3D Structure for NP0333533 (Microcystin-bHtry-bHtyr-[Glu(OMe)])