NP-MRD: Showing NP-Card for Motuporin (NP0076878)

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Record Information

Version

2.0

Created at

2022-04-28 22:04:09 UTC

Updated at

2022-04-28 22:04:10 UTC

NP-MRD ID

NP0076878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Motuporin

Description

Motuporin 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. Motuporin is found in Theonella swinhoei. Motuporin is a moderately basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305311723122D          

 67 68  0  0  1  0            999 V2000
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   16.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   13.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  2  0  0  0  0
 19 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 23 20  2  0  0  0  0
 24  5  1  6  0  0  0
 24 20  1  0  0  0  0
 25  6  1  6  0  0  0
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 27 14  2  0  0  0  0
 27 15  1  0  0  0  0
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 29 64  1  1  0  0  0
 31 65  1  1  0  0  0
 33 66  1  1  0  0  0
 34 67  1  1  0  0  0
M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
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    0.3640   -0.5143   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    0.6118   -2.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063   -0.0463   -1.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660    2.5804    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.6978   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    4.3407   -3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3008    4.0939   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731    3.5421   -2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5720    1.3816   -0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    2.6446    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0659    0.9764   -2.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322   -0.6306   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7367   -0.1112   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
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 40 96  1  0
 40 97  1  0
 40 98  1  0
 49105  1  0
M  END


  Mrv1652305311723122D          

 67 68  0  0  1  0            999 V2000
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    2.1434    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   13.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   12.3750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0405   14.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   16.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7066   13.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   14.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8979   15.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    9.1855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
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 22  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
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 24 20  1  0  0  0  0
 25  6  1  6  0  0  0
 26  7  1  1  0  0  0
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 27 15  1  0  0  0  0
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 36 26  1  0  0  0  0
 37 30  1  0  0  0  0
 38 33  1  0  0  0  0
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 41 28  1  0  0  0  0
 41 38  2  0  0  0  0
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 45  8  1  0  0  0  0
 45 30  1  0  0  0  0
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 46 32  2  0  0  0  0
 35 47  1  4  0  0  0
 36 48  1  4  0  0  0
 37 49  1  4  0  0  0
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 51 39  2  0  0  0  0
 52 39  1  0  0  0  0
 53 40  2  0  0  0  0
 54 40  1  0  0  0  0
 55  9  1  0  0  0  0
 31 55  1  1  0  0  0
 56 10  1  0  0  0  0
 57 16  1  0  0  0  0
 58 17  1  0  0  0  0
 59 20  1  0  0  0  0
 24 60  1  1  0  0  0
 25 61  1  1  0  0  0
 26 62  1  6  0  0  0
 28 63  1  1  0  0  0
 29 64  1  1  0  0  0
 31 65  1  1  0  0  0
 33 66  1  1  0  0  0
 34 67  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0076878

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(C)=C1N(C)C(=O)CC[C@@]([H])(N=C(O)[C@@]([H])(C)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(C)[C@@]([H])(N=C1O)C(O)=O)C(C)C)C([H])=C([H])C(\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1

> <INCHI_KEY>
GIRIHYQVGVTBIP-NJYUBDSESA-N

> <FORMULA>
C40H57N5O10

> <MOLECULAR_WEIGHT>
767.921

> <EXACT_MASS>
767.410543055

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
81.07955400820546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
5.236272203765162

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.894436747733804

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4194356293619594

> <JCHEM_PKA_STRONGEST_BASIC>
2.0831092496886705

> <JCHEM_POLAR_SURFACE_AREA>
234.49999999999994

> <JCHEM_REFRACTIVITY>
208.63620000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-17         0                                  
HETATM    1  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  17.710   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  22.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  26.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.669  29.572   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.163  29.252   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.439  28.238   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  27.720   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.667  24.640   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.971  28.077   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       6.668  22.330   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0       9.409  27.094   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       4.001  20.790   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       4.001  25.410   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       5.335  29.260   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0       6.635  31.570   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.652  24.611   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.335  23.100   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.667  27.720   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       8.002  20.020   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.597  26.670   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.876  29.323   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.334  26.950   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.000  24.640   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   56  H   UNK     0       8.002  26.180   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      10.669  23.100   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.899  17.146   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.003  19.250   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.668  23.870   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.334  23.870   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       8.002  21.560   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      10.991  26.800   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      13.337  16.940   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.001  19.250   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.667  26.180   0.000  0.00  0.00           H+0
CONECT    1   10                                                            
CONECT    2   22                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   45                                                            
CONECT    9   55                                                            
CONECT   10    1   30   56                                                  
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   27                                                       
CONECT   15   13   27                                                       
CONECT   16   17   23   57                                                  
CONECT   17   16   28   58                                                  
CONECT   18   19   29                                                       
CONECT   19   18   32                                                       
CONECT   20   23   24   59                                                  
CONECT   21   27   31                                                       
CONECT   22    2    3   33                                                  
CONECT   23    4   16   20                                                  
CONECT   24    5   20   31   60                                             
CONECT   25    6   28   35   61                                             
CONECT   26    7   34   36   62                                             
CONECT   27   14   15   21                                                  
CONECT   28   17   25   41   63                                             
CONECT   29   18   39   42   64                                             
CONECT   30   10   37   45                                                  
CONECT   31   21   24   55   65                                             
CONECT   32   19   45   46                                                  
CONECT   33   22   38   43   66                                             
CONECT   34   26   40   44   67                                             
CONECT   35   25   42   47                                                  
CONECT   36   26   43   48                                                  
CONECT   37   30   44   49                                                  
CONECT   38   33   41   50                                                  
CONECT   39   29   51   52                                                  
CONECT   40   34   53   54                                                  
CONECT   41   28   38                                                       
CONECT   42   29   35                                                       
CONECT   43   33   36                                                       
CONECT   44   34   37                                                       
CONECT   45    8   30   32                                                  
CONECT   46   32                                                            
CONECT   47   35                                                            
CONECT   48   36                                                            
CONECT   49   37                                                            
CONECT   50   38                                                            
CONECT   51   39                                                            
CONECT   52   39                                                            
CONECT   53   40                                                            
CONECT   54   40                                                            
CONECT   55    9   31                                                       
CONECT   56   10                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
CONECT   65   31                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  136    0
END

View in JSmol

Synonyms

Value	Source
(5R,6S,9S,12S,13S,16R)-2-Ethylidene-3,7,10,14-tetrahydroxy-12-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,6,13-trimethyl-19-oxo-9-(propan-2-yl)-1,4,8,11,15-pentaazacyclononadeca-3,7,10,14-tetraene-5,16-dicarboxylate	Generator

Chemical Formula

C₄₀H₅₇N₅O₁₀

Average Mass

767.9210 Da

Monoisotopic Mass

767.41054 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]C(C)=C1N(C)C(=O)CC[C@@]([H])(N=C(O)[C@@]([H])(C)[C@@]([H])(N=C(O)[C@@]([H])(N=C(O)[C@@]([H])(C)[C@@]([H])(N=C1O)C(O)=O)C(C)C)C([H])=C([H])C(\C)=C(/[H])[C@]([H])(C)[C@]([H])(CC1=CC=CC=C1)OC)C(O)=O

InChI Identifier

InChI=1S/C40H57N5O10/c1-10-30-37(49)44-34(40(53)54)26(7)36(48)43-33(22(2)3)38(50)41-28(25(6)35(47)42-29(39(51)52)18-19-32(46)45(30)8)17-16-23(4)20-24(5)31(55-9)21-27-14-12-11-13-15-27/h10-17,20,22,24-26,28-29,31,33-34H,18-19,21H2,1-9H3,(H,41,50)(H,42,47)(H,43,48)(H,44,49)(H,51,52)(H,53,54)/b17-16+,23-20+,30-10-/t24-,25-,26-,28-,29+,31-,33-,34+/m0/s1

InChI Key

GIRIHYQVGVTBIP-NJYUBDSESA-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
Theonella swinhoei	-	KNApSAcK

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
Secondary carboxylic acid amide
Lactam
Carboxylic acid
Dialkyl ether
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
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	2.97	ALOGPS
logP	5.24	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.42	ChemAxon
pKa (Strongest Basic)	2.08	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	234.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	208.64 m³·mol⁻¹	ChemAxon
Polarizability	81.08 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

DB04738

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

4369034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Motuporin (NP0076878)

MOL for NP0076878 (Motuporin)

3D MOL for NP0076878 (Motuporin)

3D SDF for NP0076878 (Motuporin)

3D-SDF for NP0076878 (Motuporin)

PDB for NP0076878 (Motuporin)

3D PDB for NP0076878 (Motuporin)

SMILES for NP0076878 (Motuporin)

INCHI for NP0076878 (Motuporin)

Structure for NP0076878 (Motuporin)

3D Structure for NP0076878 (Motuporin)