NP-MRD: Showing NP-Card for (2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid (NP0164966)

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Record Information

Version

2.0

Created at

2022-09-02 23:57:36 UTC

Updated at

2022-09-02 23:57:36 UTC

NP-MRD ID

NP0164966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201572D          

 58 59  0  0  1  0            999 V2000
    1.3025    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    3.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    3.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    5.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964    3.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7486    4.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373    5.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    3.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1073    0.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233    3.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  4  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  4  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  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  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  4  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  6  0  0  0
 42 43  1  0  0  0  0
 26 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  4  0  0  0
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 49 50  1  6  0  0  0
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 53 54  1  0  0  0  0
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 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

116117  0  0  0  0  0  0  0  0999 V2000
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   -0.8773    7.5669   -0.4492 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4065    0.3168   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2051   -0.0286   -0.4262 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032201572D          

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  7  8  1  6  0  0  0
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 44 46  1  0  0  0  0
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 55 57  1  0  0  0  0
  3 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164966

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58N8O10/c1-7-31-37(53)47-30(39(56)57)22-33(49)44-28(14-11-19-43-40(41)42)36(52)45-27(25(4)35(51)46-29(38(54)55)17-18-34(50)48(31)5)16-15-23(2)20-24(3)32(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,24-25,27-30,32H,11,14,17-19,21-22H2,1-6H3,(H,44,49)(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,23-20+,31-7-/t24-,25-,27-,28-,29+,30+,32-/m0/s1

> <INCHI_KEY>
XCXOONWZLHJQJA-RKKFSPRGSA-N

> <FORMULA>
C40H58N8O10

> <MOLECULAR_WEIGHT>
810.95

> <EXACT_MASS>
810.4275901

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.64338713960586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,5R,9S,12S,13S,16R)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.5665889720320463

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.467427214240515

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.948323560645616

> <JCHEM_PKA_STRONGEST_BASIC>
11.958143854391254

> <JCHEM_POLAR_SURFACE_AREA>
296.4

> <JCHEM_REFRACTIVITY>
228.49190000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,5R,9S,12S,13S,16R)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.431   4.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.639   6.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.421   7.065   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897   8.530   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.992   9.776   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.437   8.530   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.913   7.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.131   8.008   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.923   9.534   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.556   7.425   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       6.668   3.850   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      12.003   2.310   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      13.337   4.620   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      14.670   2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.534   1.379   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       8.002   0.000   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   48  N   UNK     0       2.667  -0.000   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.000   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0      -0.000   6.160   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      -1.350   6.901   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   15   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43                                                       
CONECT   43   42                                                            
CONECT   44   26   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈N₈O₁₀

Average Mass

810.9500 Da

Monoisotopic Mass

810.42759 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1N=C(O)[C@H](CCCNC(N)=N)N=C(O)C[C@@H](N=C(O)\C(=C\C)N(C)C(=O)CC[C@@H](N=C(O)[C@H]1C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C40H58N8O10/c1-7-31-37(53)47-30(39(56)57)22-33(49)44-28(14-11-19-43-40(41)42)36(52)45-27(25(4)35(51)46-29(38(54)55)17-18-34(50)48(31)5)16-15-23(2)20-24(3)32(58-6)21-26-12-9-8-10-13-26/h7-10,12-13,15-16,20,24-25,27-30,32H,11,14,17-19,21-22H2,1-6H3,(H,44,49)(H,45,52)(H,46,51)(H,47,53)(H,54,55)(H,56,57)(H4,41,42,43)/b16-15+,23-20+,31-7-/t24-,25-,27-,28-,29+,30+,32-/m0/s1

InChI Key

XCXOONWZLHJQJA-RKKFSPRGSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Gamma-glutamyl alpha peptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Guanidine
Lactam
Secondary carboxylic acid amide
Carboxylic acid
Dialkyl ether
Azacycle
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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

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

78442775

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10056208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid (NP0164966)

MOL for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D MOL for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D SDF for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D-SDF for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

PDB for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D PDB for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

SMILES for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

INCHI for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

Structure for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)

3D Structure for NP0164966 ((2z,5r,9s,12s,13s,16r)-9-(3-carbamimidamidopropyl)-2-ethylidene-3,7,10,14-tetrahydroxy-12-[(1e,3e,5s,6s)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,13-dimethyl-19-oxo-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylic acid)