NP-MRD: Showing NP-Card for Triculamin (NP0333191)

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Record Information

Version

2.0

Created at

2024-05-12 06:46:29 UTC

Updated at

2024-09-03 04:21:32 UTC

NP-MRD ID

NP0333191

Natural Product DOI

https://doi.org/10.57994/2516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Triculamin

Description

Triculamin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Triculamin was first documented in 2022 (PMID: 35748039). Based on a literature review very few articles have been published on Triculamin.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01242309222D          

120121  0  0  1  0            999 V2000
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   -1.8966   -3.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171   -3.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0392   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 01242309222D          

120121  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0333191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(NC(=O)CNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C72H129N27O21/c1-5-40(4)58(69(119)94-42(21-14-28-81-71(77)78)60(110)83-32-52(103)88-41(17-6-10-24-73)59(109)84-34-54(105)97-57(39(2)3)68(118)93-43(22-15-29-82-72(79)80)61(111)87-36-56(107)108)98-55(106)35-85-62(112)47-31-51(102)90-48(37-100)65(115)92-44(18-7-11-25-74)63(113)91-45(19-8-12-26-75)64(114)96-49(38-101)66(116)95-46(20-9-13-27-76)70(120)99-30-16-23-50(99)67(117)86-33-53(104)89-47/h39-50,57-58,100-101H,5-38,73-76H2,1-4H3,(H,83,110)(H,84,109)(H,85,112)(H,86,117)(H,87,111)(H,88,103)(H,89,104)(H,90,102)(H,91,113)(H,92,115)(H,93,118)(H,94,119)(H,95,116)(H,96,114)(H,97,105)(H,98,106)(H,107,108)(H4,77,78,81)(H4,79,80,82)/t40-,41-,42-,43-,44-,45?,46-,47?,48-,49-,50-,57-,58?/m0/s1

> <INCHI_KEY>
ICDIBSXJAWASKP-AXCQTOEDSA-N

> <FORMULA>
C72H129N27O21

> <MOLECULAR_WEIGHT>
1708.992

> <EXACT_MASS>
1707.985634282

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
179.51258413024243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
29

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(3S)-2-(2-{[(6S,10S,13S,16S,19S,22S,27aS)-13,16,22-tris(4-aminobutyl)-10,19-bis(hydroxymethyl)-1,4,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-f]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl]formamido}acetamido)-3-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}-6-aminohexanamido]acetamido}-3-methylbutanamido]-5-carbamimidamidopentanamido]acetic acid

> <JCHEM_LOGP>
-16.52532020476973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3016830677866236

> <JCHEM_PKA_STRONGEST_BASIC>
12.23768497527767

> <JCHEM_POLAR_SURFACE_AREA>
791.5500000000003

> <JCHEM_REFRACTIVITY>
447.0908000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(3S)-2-(2-{[(6S,10S,13S,16S,19S,22S,27aS)-13,16,22-tris(4-aminobutyl)-10,19-bis(hydroxymethyl)-1,4,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-f]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl]formamido}acetamido)-3-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}-6-aminohexanamido]acetamido}-3-methylbutanamido]-5-carbamimidamidopentanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JAN-23         0                                  
HETATM    1  O   UNK     0       1.381  -5.396   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.173  -6.922   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.334  -7.242   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.104  -5.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.635  -5.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.540  -6.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.072  -6.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.977  -8.078   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.509  -7.917   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.073  -4.764   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.001   3.850   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.667  10.780   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       8.322   6.126   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.854   6.287   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.480   4.880   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       8.002   1.540   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.463  -4.878   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.701  -9.240   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.051  -9.980   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       8.002  -3.080   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.670  -3.850   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      16.004  -3.080   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      14.670  -8.470   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      16.004 -10.780   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      13.337 -10.780   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0      20.005  -3.850   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      24.006  -3.080   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      28.007  -8.470   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0      28.007 -10.010   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM   87  N   UNK     0      28.007  -3.850   0.000  0.00  0.00           N+0
HETATM   88  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   90  N   UNK     0      32.008  -3.080   0.000  0.00  0.00           N+0
HETATM   91  C   UNK     0      33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      34.676  -6.160   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      34.676  -3.080   0.000  0.00  0.00           C+0
HETATM   96  N   UNK     0      36.009  -3.850   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      37.343  -3.080   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      38.677  -3.850   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      40.010  -3.080   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      41.344  -3.850   0.000  0.00  0.00           C+0
HETATM  101  N   UNK     0      42.678  -3.080   0.000  0.00  0.00           N+0
HETATM  102  C   UNK     0      44.011  -3.850   0.000  0.00  0.00           C+0
HETATM  103  N   UNK     0      45.345  -3.080   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      44.011  -5.390   0.000  0.00  0.00           N+0
HETATM  105  C   UNK     0      37.343  -1.540   0.000  0.00  0.00           C+0
HETATM  106  N   UNK     0      36.009  -0.770   0.000  0.00  0.00           N+0
HETATM  107  C   UNK     0      36.009   0.770   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      34.676   1.540   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0      33.342   0.770   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      34.676   3.080   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      38.677  -0.770   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      34.676  -1.540   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      30.675  -5.390   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      26.674  -1.540   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      22.673  -5.390   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      18.672  -1.540   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      10.669  -1.540   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    4   11   47                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19   46                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   45                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   25   32   44                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   37                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   54                                                       
CONECT   42   40                                                            
CONECT   43   37                                                            
CONECT   44   31                                                            
CONECT   45   23                                                            
CONECT   46   18                                                            
CONECT   47   10                                                            
CONECT   48    2   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53  120                                                  
CONECT   53   52   54                                                       
CONECT   54   53   41   55                                                  
CONECT   55   54   56  119                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59  118                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62   64                                                  
CONECT   62   61   63                                                       
CONECT   63   62                                                            
CONECT   64   61                                                            
CONECT   65   60   66  117                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   75                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   67   76  116                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79  115                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   86                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   80   87  114                                                  
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   90  113                                                  
CONECT   90   89   91                                                       
CONECT   91   90   92   95                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   91   96  112                                                  
CONECT   96   95   97                                                       
CONECT   97   96   98  105                                                  
CONECT   98   97   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   97  106  111                                                  
CONECT  106  105  107                                                       
CONECT  107  106  108                                                       
CONECT  108  107  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111  105                                                            
CONECT  112   95                                                            
CONECT  113   89                                                            
CONECT  114   86                                                            
CONECT  115   78                                                            
CONECT  116   75                                                            
CONECT  117   65                                                            
CONECT  118   58                                                            
CONECT  119   55                                                            
CONECT  120   52                                                            
MASTER        0    0    0    0    0    0    0    0  120    0  242    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₂H₁₂₉N₂₇O₂₁

Average Mass

1708.9920 Da

Monoisotopic Mass

1707.98563 Da

IUPAC Name

2-[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(3S)-2-(2-{[(6S,10S,13S,16S,19S,22S,27aS)-13,16,22-tris(4-aminobutyl)-10,19-bis(hydroxymethyl)-1,4,8,11,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[2,1-f]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl]formamido}acetamido)-3-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}-6-aminohexanamido]acetamido}-3-methylbutanamido]-5-carbamimidamidopentanamido]acetic acid

Traditional Name

[(2S)-2-[(2S)-2-{2-[(2S)-2-{2-[(2S)-2-[(3S)-2-(2-{[(6S,10S,13S,16S,19S,22S,27aS)-13,16,22-tris(4-aminobutyl)-10,19-bis(hydroxymethyl)-1,4,8,11,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[2,1-f]1,4,7,10,13,16,19,22-octaazacyclopentacosan-6-yl]formamido}acetamido)-3-methylpentanamido]-5-carbamimidamidopentanamido]acetamido}-6-aminohexanamido]acetamido}-3-methylbutanamido]-5-carbamimidamidopentanamido]acetic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(NC(=O)CNC(=O)[C@@H]1CC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C72H129N27O21/c1-5-40(4)58(69(119)94-42(21-14-28-81-71(77)78)60(110)83-32-52(103)88-41(17-6-10-24-73)59(109)84-34-54(105)97-57(39(2)3)68(118)93-43(22-15-29-82-72(79)80)61(111)87-36-56(107)108)98-55(106)35-85-62(112)47-31-51(102)90-48(37-100)65(115)92-44(18-7-11-25-74)63(113)91-45(19-8-12-26-75)64(114)96-49(38-101)66(116)95-46(20-9-13-27-76)70(120)99-30-16-23-50(99)67(117)86-33-53(104)89-47/h39-50,57-58,100-101H,5-38,73-76H2,1-4H3,(H,83,110)(H,84,109)(H,85,112)(H,86,117)(H,87,111)(H,88,103)(H,89,104)(H,90,102)(H,91,113)(H,92,115)(H,93,118)(H,94,119)(H,95,116)(H,96,114)(H,97,105)(H,98,106)(H,107,108)(H4,77,78,81)(H4,79,80,82)/t40-,41-,42-,43-,44-,45?,46-,47?,48-,49-,50-,57-,58?/m0/s1

InChI Key

ICDIBSXJAWASKP-AXCQTOEDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 950 MHz, D2O, experimental)	thomast@bce.au.dk	Not Available	Not Available	2024-05-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces triculaminicus JCM 4242		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Arginine or derivatives
Isoleucine or derivatives
Asparagine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Serine or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
N-acyl-amine
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-17	ChemAxon
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	12.24	ChemAxon
Physiological Charge	5	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	29	ChemAxon
Polar Surface Area	791.55 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	447.09 m³·mol⁻¹	ChemAxon
Polarizability	179.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Andersen FD, Pedersen KD, Wilkens Juhl D, Mygind T, Chopin P, B Svenningsen E, Poulsen TB, Braad Lund M, Schramm A, Gotfredsen CH, Torring T: Triculamin: An Unusual Lasso Peptide with Potent Antimycobacterial Activity. J Nat Prod. 2022 Jun 24;85(6):1514-1521. doi: 10.1021/acs.jnatprod.2c00065. Epub 2022 Jun 15. [PubMed:35748039 ]
DOI: 10.1021/acs.jnatprod.2c00065

Showing NP-Card for Triculamin (NP0333191)

MOL for NP0333191 (Triculamin)

3D MOL for NP0333191 (Triculamin)

3D SDF for NP0333191 (Triculamin)

3D-SDF for NP0333191 (Triculamin)

PDB for NP0333191 (Triculamin)

3D PDB for NP0333191 (Triculamin)

SMILES for NP0333191 (Triculamin)

INCHI for NP0333191 (Triculamin)

Structure for NP0333191 (Triculamin)

3D Structure for NP0333191 (Triculamin)