Np mrd loader

Showing NP-Card for [D‐Asp³,DMAdda5]MC-LA (NP0007328)

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Record Information
Version2.0
Created at2020-12-09 04:09:31 UTC
Updated at2021-07-15 16:57:17 UTC
NP-MRD IDNP0007328
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D‐Asp³,DMAdda5]MC-LA
Provided ByNPAtlasNPAtlas Logo
Description[D-Asp(3),DMAdda5]MC-LA 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. [D‐Asp³,DMAdda5]MC-LA is found in Hapalosiphon. Based on a literature review very few articles have been published on [D-Asp(3),DMAdda5]MC-LA.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)


  Mrv1652307012119513D          

126127  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
   -6.7026   -4.3884    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7453   -3.6615    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -2.2372    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -1.9018   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -1.1990    1.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.8440    2.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0733   -1.6902    2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    0.5741    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)


  Mrv1652307012119513D          

126127  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H63N7O12/c1-23(2)19-33-42(59)50-34(44(62)63)22-36(53)45-27(6)39(56)47-31(16-15-24(3)20-25(4)35(52)21-30-13-11-10-12-14-30)26(5)38(55)48-32(43(60)61)17-18-37(54)51(9)29(8)41(58)46-28(7)40(57)49-33/h10-16,20,23,25-28,31-35,52H,8,17-19,21-22H2,1-7,9H3,(H,45,53)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,60,61)(H,62,63)/b16-15+,24-20+/t25-,26-,27-,28+,31-,32+,33-,34+,35-/m0/s1

> <INCHI_KEY>
YEECPBMSOJOCFK-BSBXEUFZSA-N

> <FORMULA>
C44H63N7O12

> <MOLECULAR_WEIGHT>
882.025

> <EXACT_MASS>
881.453470497

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
94.57594785836825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.28823851300000025

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.020261210506026

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.401937407393052

> <JCHEM_POLAR_SURFACE_AREA>
289.74

> <JCHEM_REFRACTIVITY>
230.82300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)

     RDKit          3D

126127  0  0  0  0  0  0  0  0999 V2000
   -6.7026   -4.3884    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7453   -3.6615    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6495   -2.2372    0.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -1.9018   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2696   -1.1990    1.3532 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8652   -0.8440    2.6093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0733   -1.6902    2.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083    0.5741    2.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8373    1.0930    3.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    1.4431    1.9042 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4828    1.7778    0.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7818    1.8776   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7204    2.2079   -1.6779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0954    3.5431   -1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1174    2.1859   -2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6927    3.0154    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2299    3.9032    1.3685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5094    3.3872   -0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1863    2.8659    0.0453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0214    1.4357   -0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    0.8702   -1.0985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    0.7308    0.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926    3.5402   -1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806    3.5929   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125    4.6722   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    2.6488   -0.8381 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    1.8846   -2.0337 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.703  -4.388   0.359  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.745  -3.662   0.878  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.649  -2.237   0.479  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.924  -1.902  -0.728  0.00  0.00           O+0
HETATM    5  N   UNK     0      -5.270  -1.199   1.353  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.865  -0.844   2.609  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.073  -1.690   2.942  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.208   0.574   2.774  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.837   1.093   3.896  0.00  0.00           O+0
HETATM   10  N   UNK     0      -6.875   1.443   1.904  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.483   1.778   0.515  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.782   1.878  -0.233  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.720   2.208  -1.678  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.095   3.543  -1.983  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.117   2.186  -2.276  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.693   3.015   0.572  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.230   3.903   1.369  0.00  0.00           O+0
HETATM   18  N   UNK     0      -4.509   3.387  -0.057  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.186   2.866   0.045  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.021   1.436  -0.204  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.687   0.870  -1.099  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.122   0.731   0.568  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.293   3.540  -1.033  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.881   3.593  -0.648  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.513   4.672  -0.043  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.121   2.649  -0.838  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.431   1.885  -2.034  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.804   2.292  -2.496  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.243   0.441  -1.829  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.947   0.022  -2.152  0.00  0.00           O+0
HETATM   31  N   UNK     0       1.120  -0.535  -1.348  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.240  -1.207  -1.934  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.518  -0.498  -1.963  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.115   0.247  -1.095  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.446   0.887  -1.334  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.109   0.569  -2.561  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.975   1.645  -0.410  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.245   2.313  -0.549  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.676   2.906  -1.821  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.353   1.896   0.413  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.606   0.502   0.263  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.579   2.691   0.173  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.596   1.894   1.552  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.064   1.096   0.764  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.028   0.474   1.934  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.852   1.103   3.129  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.048   2.130   3.545  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.101   2.738   2.382  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.484  -2.579  -1.285  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.887  -3.672  -2.144  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.082  -2.660   0.130  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.590  -1.776   0.910  0.00  0.00           O+0
HETATM   53  N   UNK     0       1.221  -3.580   0.731  0.00  0.00           N+0
HETATM   54  C   UNK     0      -0.108  -4.016   0.310  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.092  -5.499   0.320  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.956  -6.093   0.675  0.00  0.00           O+0
HETATM   57  O   UNK     0      -1.184  -6.233  -0.044  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.122  -3.617   1.395  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.511  -3.695   0.830  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.476  -3.907   1.938  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.026  -3.763   3.126  0.00  0.00           O+0
HETATM   62  N   UNK     0      -4.832  -4.248   1.790  0.00  0.00           N+0
HETATM   63  C   UNK     0      -5.371  -5.299   2.671  0.00  0.00           C+0
HETATM   64  H   UNK     0      -6.796  -5.426   0.629  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.434  -4.004  -0.352  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.448  -0.605   1.065  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.095  -1.112   3.386  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.673  -1.900   2.063  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.711  -1.150   3.678  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.770  -2.625   3.510  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.748   1.946   2.220  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.976   0.891   0.127  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.470   2.638   0.246  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.360   0.906  -0.158  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.121   1.461  -2.269  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.152   4.235  -1.125  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.663   4.074  -2.806  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.072   3.429  -2.412  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.092   1.712  -3.291  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.420   3.233  -2.454  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.847   1.667  -1.613  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.608   4.235  -0.719  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.689   3.182   1.004  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.331   1.143   1.029  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.405   2.974  -2.001  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.695   4.553  -1.234  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.754   2.448  -0.009  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.265   2.253  -2.821  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.672   3.327  -2.949  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.482   2.468  -1.658  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.179   1.690  -3.325  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.921  -0.895  -0.329  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.011  -1.518  -3.017  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.080  -0.608  -2.912  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.628   0.427  -0.160  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.617   1.049  -3.424  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.968  -0.554  -2.812  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.181   0.685  -2.684  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.372   1.749   0.538  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.966   3.340   0.017  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.847   2.932  -2.558  0.00  0.00           H+0
HETATM  102  H   UNK     0       8.549   2.469  -2.332  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.887   4.017  -1.666  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.078   1.993   1.477  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.890   0.067   0.750  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.752   3.642   0.523  0.00  0.00           H+0
HETATM  107  H   UNK     0      10.234   2.366  -0.583  0.00  0.00           H+0
HETATM  108  H   UNK     0      11.284   0.548  -0.064  0.00  0.00           H+0
HETATM  109  H   UNK     0      12.623  -0.274   1.638  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.532   0.669   3.985  0.00  0.00           H+0
HETATM  111  H   UNK     0      10.939   2.575   4.450  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.585   3.446   2.809  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.599  -2.768  -1.282  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.860  -4.617  -1.603  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.633  -3.822  -2.983  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.965  -3.383  -2.655  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.526  -4.063   1.635  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.431  -3.557  -0.615  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.037  -7.164  -0.448  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.841  -2.565   1.663  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.988  -4.219   2.301  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.623  -4.448   0.014  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.688  -2.710   0.322  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.344  -6.291   2.215  0.00  0.00           H+0
HETATM  125  H   UNK     0      -6.406  -5.086   2.997  0.00  0.00           H+0
HETATM  126  H   UNK     0      -4.756  -5.370   3.598  0.00  0.00           H+0
CONECT    1    2   64   65                                                  
CONECT    2    1    3   62                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   66                                                  
CONECT    6    5    7    8   67                                             
CONECT    7    6   68   69   70                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   71                                                  
CONECT   11   10   12   16   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   15   75                                             
CONECT   14   13   76   77   78                                             
CONECT   15   13   79   80   81                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   82                                                  
CONECT   19   18   20   23   83                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   84                                                       
CONECT   23   19   24   85   86                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   87                                                  
CONECT   27   26   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   92                                                  
CONECT   32   31   33   49   93                                             
CONECT   33   32   34   94                                                  
CONECT   34   33   35   95                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   96   97   98                                             
CONECT   37   35   38   99                                                  
CONECT   38   37   39   40  100                                             
CONECT   39   38  101  102  103                                             
CONECT   40   38   41   42  104                                             
CONECT   41   40  105                                                       
CONECT   42   40   43  106  107                                             
CONECT   43   42   44   48                                                  
CONECT   44   43   45  108                                                  
CONECT   45   44   46  109                                                  
CONECT   46   45   47  110                                                  
CONECT   47   46   48  111                                                  
CONECT   48   47   43  112                                                  
CONECT   49   32   50   51  113                                             
CONECT   50   49  114  115  116                                             
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  117                                                  
CONECT   54   53   55   58  118                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  119                                                       
CONECT   58   54   59  120  121                                             
CONECT   59   58   60  122  123                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63    2                                                  
CONECT   63   62  124  125  126                                             
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   13                                                            
CONECT   76   14                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   15                                                            
CONECT   80   15                                                            
CONECT   81   15                                                            
CONECT   82   18                                                            
CONECT   83   19                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   50                                                            
CONECT  117   53                                                            
CONECT  118   54                                                            
CONECT  119   57                                                            
CONECT  120   58                                                            
CONECT  121   58                                                            
CONECT  122   59                                                            
CONECT  123   59                                                            
CONECT  124   63                                                            
CONECT  125   63                                                            
CONECT  126   63                                                            
MASTER        0    0    0    0    0    0    0    0  126    0  254    0
END
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3D PDB for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)

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SMILES for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0007328 ([D‐Asp³,DMAdda5]MC-LA)
InChI=1S/C44H63N7O12/c1-23(2)19-33-42(59)50-34(44(62)63)22-36(53)45-27(6)39(56)47-31(16-15-24(3)20-25(4)35(52)21-30-13-11-10-12-14-30)26(5)38(55)48-32(43(60)61)17-18-37(54)51(9)29(8)41(58)46-28(7)40(57)49-33/h10-16,20,23,25-28,31-35,52H,8,17-19,21-22H2,1-7,9H3,(H,45,53)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,60,61)(H,62,63)/b16-15+,24-20+/t25-,26-,27-,28+,31-,32+,33-,34+,35-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-18-[(3E,5S,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC44H63N7O12
Average Mass882.0250 Da
Monoisotopic Mass881.45347 Da
IUPAC Name(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-hydroxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,15,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
CAS Registry NumberNot Available
SMILES
CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)C[C@@H](NC1=O)C(O)=O)\C=C\C(\C)=C\[C@H](C)[C@@H](O)CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C44H63N7O12/c1-23(2)19-33-42(59)50-34(44(62)63)22-36(53)45-27(6)39(56)47-31(16-15-24(3)20-25(4)35(52)21-30-13-11-10-12-14-30)26(5)38(55)48-32(43(60)61)17-18-37(54)51(9)29(8)41(58)46-28(7)40(57)49-33/h10-16,20,23,25-28,31-35,52H,8,17-19,21-22H2,1-7,9H3,(H,45,53)(H,46,58)(H,47,56)(H,48,55)(H,49,57)(H,50,59)(H,60,61)(H,62,63)/b16-15+,24-20+/t25-,26-,27-,28+,31-,32+,33-,34+,35-/m0/s1
InChI KeyYEECPBMSOJOCFK-BSBXEUFZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
HapalosiphonNPAtlas
Chemical Taxonomy
Description 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.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassPeptidomimetics  
Sub ClassHybrid peptides  
Direct ParentHybrid peptides  
Alternative Parents
Substituents
  • Cyclic hybrid peptide
    • 

  • Macrolactam
    • 

  • Alpha-amino acid or derivatives
    • 

  • Benzenoid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Monocyclic benzene moiety
    • 

  • Cyclic carboximidic acid
    • 

  • Tertiary carboxylic acid amide
    • 

  • Secondary alcohol
    • 

  • Lactam
    • 

  • Carboxamide group
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Polyol
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.32ALOGPS
logP0.29ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area289.74 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity230.82 m³·mol⁻¹ChemAxon
Polarizability94.58 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028683  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684713  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References