Np mrd loader

Showing NP-Card for [D-Asp3,(E)-Dhb7]MC-LW (NP0012639)

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Record Information
Version1.0
Created at2021-01-05 21:58:30 UTC
Updated at2021-07-15 17:12:19 UTC
NP-MRD IDNP0012639
Secondary Accession NumbersNone
Natural Product Identification
Common Name[D-Asp3,(E)-Dhb7]MC-LW
Provided ByNPAtlasNPAtlas Logo
Description [D-Asp3,(E)-Dhb7]MC-LW is found in Planktothrix rubescens. It was first documented in 2014 (PMID: 24660135). Based on a literature review very few articles have been published on [D-Asp3,(E)-Dhb7]MC-LW.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)


  Mrv1652307012121593D          

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M  END
Download

3D MOL for NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)


  Mrv1652307012121593D          

143146  0  0  0  0            999 V2000
   -8.1321    5.9890   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
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 71143  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012639

> <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(N([H])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])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[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])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/C53H70N8O12/c1-9-37-49(66)55-33(7)48(65)60-41(23-29(2)3)50(67)61-43(53(71)72)27-46(63)57-42(26-35-28-54-39-18-14-13-17-36(35)39)51(68)58-38(32(6)47(64)59-40(52(69)70)21-22-45(62)56-37)20-19-30(4)24-31(5)44(73-8)25-34-15-11-10-12-16-34/h9-20,24,28-29,31-33,38,40-44,54H,21-23,25-27H2,1-8H3,(H,55,66)(H,56,62)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,67)(H,69,70)(H,71,72)/b20-19+,30-24+,37-9+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1

> <INCHI_KEY>
MPMAWWUGDHJXMB-GJVNGLMXSA-N

> <FORMULA>
C53H70N8O12

> <MOLECULAR_WEIGHT>
1011.187

> <EXACT_MASS>
1010.511319726

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
109.10861337973705

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-[(1H-indol-3-yl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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>
2.84

> <JCHEM_LOGP>
2.8494123063333334

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.032037604866372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.409746767795221

> <JCHEM_POLAR_SURFACE_AREA>
303.31999999999994

> <JCHEM_REFRACTIVITY>
272.05650000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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 NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)

     RDKit          3D

143146  0  0  0  0  0  0  0  0999 V2000
   -8.1321    5.9890   -2.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7598    5.4857   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0915    4.6966   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767    4.2490   -1.8559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7876    3.8741   -0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9472    3.0167   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6994    4.4496    0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406    5.2910    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1874    4.4238    0.6103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3048    5.1317    1.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    5.5706    1.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)

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      -8.132   5.989  -2.008  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.760   5.486  -2.329  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.091   4.697  -1.486  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.777   4.249  -1.856  0.00  0.00           N+0
HETATM    5  C   UNK     0      -3.788   3.874  -0.904  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.947   3.017  -1.231  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.699   4.450   0.465  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.441   5.291   0.508  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.187   4.424   0.610  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.305   5.132   1.606  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.823   5.571   1.278  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.816   5.263   2.889  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.530   4.356  -0.675  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.439   3.410  -1.058  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.460   3.793  -1.726  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.402   1.959  -0.759  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.789   1.141  -1.945  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.313   1.695   0.461  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.693   1.813   0.072  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.602   0.911  -0.166  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.999   1.214  -0.565  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.483   2.599  -0.692  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.851   0.235  -0.810  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.248   0.336  -1.211  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.358  -0.401  -2.561  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.237  -0.330  -0.295  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.979  -1.810  -0.155  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.001  -2.371   0.755  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.210  -2.856   0.290  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.160  -3.388   1.146  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.927  -3.450   2.503  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.735  -2.973   2.977  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.782  -2.439   2.110  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.315   0.251   0.964  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.588   0.763   1.213  0.00  0.00           C+0
HETATM   36  N   UNK     0       0.798   0.525   1.076  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.214  -0.729   1.431  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.595  -0.855   2.690  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.343  -2.020   0.740  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.210  -2.084  -0.722  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.405  -3.543  -1.105  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.475  -4.460  -1.476  0.00  0.00           C+0
HETATM   43  N   UNK     0       1.113  -5.614  -1.716  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.433  -5.458  -1.508  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.529  -6.290  -1.604  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.824  -5.861  -1.325  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.023  -4.550  -0.936  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.928  -3.709  -0.837  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.643  -4.141  -1.116  0.00  0.00           C+0
HETATM   50  N   UNK     0       0.341  -2.916   1.350  0.00  0.00           N+0
HETATM   51  C   UNK     0      -1.047  -2.834   1.110  0.00  0.00           C+0
HETATM   52  O   UNK     0      -1.631  -3.976   1.043  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.855  -1.630   0.938  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.361  -1.940   0.806  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.541  -2.470  -0.581  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.135  -1.707  -1.416  0.00  0.00           O+0
HETATM   57  O   UNK     0      -3.136  -3.685  -1.034  0.00  0.00           O+0
HETATM   58  N   UNK     0      -4.002  -0.650   0.939  0.00  0.00           N+0
HETATM   59  C   UNK     0      -5.085  -0.269   1.722  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.008   0.746   2.525  0.00  0.00           O+0
HETATM   61  C   UNK     0      -6.442  -0.889   1.798  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.625  -2.100   0.961  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.984  -2.747   1.041  0.00  0.00           C+0
HETATM   64  C   UNK     0      -8.339  -3.185   2.445  0.00  0.00           C+0
HETATM   65  C   UNK     0      -9.084  -1.955   0.442  0.00  0.00           C+0
HETATM   66  N   UNK     0      -7.480   0.105   1.652  0.00  0.00           N+0
HETATM   67  C   UNK     0      -7.658   1.013   0.604  0.00  0.00           C+0
HETATM   68  O   UNK     0      -8.845   1.248   0.168  0.00  0.00           O+0
HETATM   69  C   UNK     0      -6.610   1.783  -0.110  0.00  0.00           C+0
HETATM   70  C   UNK     0      -6.978   1.854  -1.583  0.00  0.00           C+0
HETATM   71  N   UNK     0      -6.528   3.120   0.459  0.00  0.00           N+0
HETATM   72  C   UNK     0      -6.723   4.324  -0.221  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.518   5.197   0.282  0.00  0.00           O+0
HETATM   74  H   UNK     0      -8.113   6.853  -1.318  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.804   5.182  -1.700  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.566   6.387  -2.973  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.271   5.755  -3.268  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.581   4.213  -2.901  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.553   5.139   0.680  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.688   3.663   1.243  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.488   6.072   1.279  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.406   5.854  -0.472  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.491   3.433   1.007  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.783   6.180   3.335  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.803   5.086  -1.388  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.652   1.694  -0.483  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.857   1.839  -2.830  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.025   0.394  -2.236  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.803   0.725  -1.828  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.023   2.621   1.119  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.090   2.857  -0.064  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.312  -0.115  -0.048  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.180   3.087  -1.627  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.021   3.220   0.138  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.569   2.675  -0.477  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.411  -0.774  -0.684  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.636   1.341  -1.429  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.734   0.169  -3.285  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.392  -0.547  -2.869  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.867  -1.389  -2.439  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.238  -0.226  -0.762  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.980  -2.038   0.230  0.00  0.00           H+0
HETATM  103  H   UNK     0       8.170  -2.281  -1.155  0.00  0.00           H+0
HETATM  104  H   UNK     0      10.414  -2.818  -0.777  0.00  0.00           H+0
HETATM  105  H   UNK     0      12.105  -3.767   0.789  0.00  0.00           H+0
HETATM  106  H   UNK     0      11.652  -3.862   3.202  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.560  -3.026   4.046  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.860  -2.076   2.528  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.295  -0.093   1.144  0.00  0.00           H+0
HETATM  110  H   UNK     0       9.561   1.214   2.221  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.853   1.500   0.420  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.259   0.718   1.371  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.345  -2.437   1.042  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.033  -1.585  -1.268  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.217  -1.839  -1.144  0.00  0.00           H+0
HETATM  116  H   UNK     0      -0.575  -4.243  -1.552  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.681  -6.517  -2.021  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.412  -7.308  -1.901  0.00  0.00           H+0
HETATM  119  H   UNK     0       5.651  -6.538  -1.411  0.00  0.00           H+0
HETATM  120  H   UNK     0       6.031  -4.196  -0.711  0.00  0.00           H+0
HETATM  121  H   UNK     0       4.070  -2.686  -0.538  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.694  -3.673   2.019  0.00  0.00           H+0
HETATM  123  H   UNK     0      -1.630  -1.011   0.055  0.00  0.00           H+0
HETATM  124  H   UNK     0      -1.835  -0.980   1.871  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.565  -2.655   1.595  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.660  -4.183  -1.761  0.00  0.00           H+0
HETATM  127  H   UNK     0      -3.569   0.122   0.340  0.00  0.00           H+0
HETATM  128  H   UNK     0      -6.482  -1.253   2.874  0.00  0.00           H+0
HETATM  129  H   UNK     0      -6.538  -1.762  -0.116  0.00  0.00           H+0
HETATM  130  H   UNK     0      -5.841  -2.865   1.093  0.00  0.00           H+0
HETATM  131  H   UNK     0      -7.908  -3.703   0.440  0.00  0.00           H+0
HETATM  132  H   UNK     0      -7.622  -3.931   2.839  0.00  0.00           H+0
HETATM  133  H   UNK     0      -9.318  -3.702   2.381  0.00  0.00           H+0
HETATM  134  H   UNK     0      -8.476  -2.327   3.131  0.00  0.00           H+0
HETATM  135  H   UNK     0      -8.679  -1.445  -0.473  0.00  0.00           H+0
HETATM  136  H   UNK     0      -9.878  -2.655   0.079  0.00  0.00           H+0
HETATM  137  H   UNK     0      -9.572  -1.224   1.083  0.00  0.00           H+0
HETATM  138  H   UNK     0      -8.200   0.166   2.437  0.00  0.00           H+0
HETATM  139  H   UNK     0      -5.612   1.358  -0.072  0.00  0.00           H+0
HETATM  140  H   UNK     0      -7.564   2.751  -1.819  0.00  0.00           H+0
HETATM  141  H   UNK     0      -7.566   0.946  -1.847  0.00  0.00           H+0
HETATM  142  H   UNK     0      -6.076   1.812  -2.227  0.00  0.00           H+0
HETATM  143  H   UNK     0      -6.298   3.162   1.493  0.00  0.00           H+0
CONECT    1    2   74   75   76                                             
CONECT    2    1    3   77                                                  
CONECT    3    2    4   72                                                  
CONECT    4    3    5   78                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   79   80                                             
CONECT    8    7    9   81   82                                             
CONECT    9    8   10   13   83                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   84                                                       
CONECT   13    9   14   85                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   86                                             
CONECT   17   16   87   88   89                                             
CONECT   18   16   19   36   90                                             
CONECT   19   18   20   91                                                  
CONECT   20   19   21   92                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   93   94   95                                             
CONECT   23   21   24   96                                                  
CONECT   24   23   25   26   97                                             
CONECT   25   24   98   99  100                                             
CONECT   26   24   27   34  101                                             
CONECT   27   26   28  102  103                                             
CONECT   28   27   29   33                                                  
CONECT   29   28   30  104                                                  
CONECT   30   29   31  105                                                  
CONECT   31   30   32  106                                                  
CONECT   32   31   33  107                                                  
CONECT   33   32   28  108                                                  
CONECT   34   26   35                                                       
CONECT   35   34  109  110  111                                             
CONECT   36   18   37  112                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50  113                                             
CONECT   40   39   41  114  115                                             
CONECT   41   40   42   49                                                  
CONECT   42   41   43  116                                                  
CONECT   43   42   44  117                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46  118                                                  
CONECT   46   45   47  119                                                  
CONECT   47   46   48  120                                                  
CONECT   48   47   49  121                                                  
CONECT   49   48   41   44                                                  
CONECT   50   39   51  122                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  123  124                                             
CONECT   54   53   55   58  125                                             
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55  126                                                       
CONECT   58   54   59  127                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   66  128                                             
CONECT   62   61   63  129  130                                             
CONECT   63   62   64   65  131                                             
CONECT   64   63  132  133  134                                             
CONECT   65   63  135  136  137                                             
CONECT   66   61   67  138                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71  139                                             
CONECT   70   69  140  141  142                                             
CONECT   71   69   72  143                                                  
CONECT   72   71   73    3                                                  
CONECT   73   72                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    2                                                            
CONECT   78    4                                                            
CONECT   79    7                                                            
CONECT   80    7                                                            
CONECT   81    8                                                            
CONECT   82    8                                                            
CONECT   83    9                                                            
CONECT   84   12                                                            
CONECT   85   13                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   17                                                            
CONECT   89   17                                                            
CONECT   90   18                                                            
CONECT   91   19                                                            
CONECT   92   20                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   22                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   25                                                            
CONECT   99   25                                                            
CONECT  100   25                                                            
CONECT  101   26                                                            
CONECT  102   27                                                            
CONECT  103   27                                                            
CONECT  104   29                                                            
CONECT  105   30                                                            
CONECT  106   31                                                            
CONECT  107   32                                                            
CONECT  108   33                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   35                                                            
CONECT  112   36                                                            
CONECT  113   39                                                            
CONECT  114   40                                                            
CONECT  115   40                                                            
CONECT  116   42                                                            
CONECT  117   43                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   50                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   54                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   61                                                            
CONECT  129   62                                                            
CONECT  130   62                                                            
CONECT  131   63                                                            
CONECT  132   64                                                            
CONECT  133   64                                                            
CONECT  134   64                                                            
CONECT  135   65                                                            
CONECT  136   65                                                            
CONECT  137   65                                                            
CONECT  138   66                                                            
CONECT  139   69                                                            
CONECT  140   70                                                            
CONECT  141   70                                                            
CONECT  142   70                                                            
CONECT  143   71                                                            
MASTER        0    0    0    0    0    0    0    0  143    0  292    0
END
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3D PDB for NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)

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SMILES for NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])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])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C(\[H])=C(/[H])\C(=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[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])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 NP0012639 ([D-Asp3,(E)-Dhb7]MC-LW)
InChI=1S/C53H70N8O12/c1-9-37-49(66)55-33(7)48(65)60-41(23-29(2)3)50(67)61-43(53(71)72)27-46(63)57-42(26-35-28-54-39-18-14-13-17-36(35)39)51(68)58-38(32(6)47(64)59-40(52(69)70)21-22-45(62)56-37)20-19-30(4)24-31(5)44(73-8)25-34-15-11-10-12-16-34/h9-20,24,28-29,31-33,38,40-44,54H,21-23,25-27H2,1-8H3,(H,55,66)(H,56,62)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,67)(H,69,70)(H,71,72)/b20-19+,30-24+,37-9+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1
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Synonyms
ValueSource
(2E,5R,8S,11R,15S,18S,19S,22R)-2-Ethylidene-3,6,9,13,16,20,25-heptahydroxy-15-[(1H-indol-3-yl)methyl]-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-8-(2-methylpropyl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-1(25),3,6,9,13,16,20-heptaene-11,22-dicarboxylateGenerator
Chemical FormulaC53H70N8O12
Average Mass1011.1870 Da
Monoisotopic Mass1010.51132 Da
IUPAC Name(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-[(1H-indol-3-yl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)\C(NC(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)=C/C)C(O)=O
InChI Identifier
InChI=1S/C53H70N8O12/c1-9-37-49(66)55-33(7)48(65)60-41(23-29(2)3)50(67)61-43(53(71)72)27-46(63)57-42(26-35-28-54-39-18-14-13-17-36(35)39)51(68)58-38(32(6)47(64)59-40(52(69)70)21-22-45(62)56-37)20-19-30(4)24-31(5)44(73-8)25-34-15-11-10-12-16-34/h9-20,24,28-29,31-33,38,40-44,54H,21-23,25-27H2,1-8H3,(H,55,66)(H,56,62)(H,57,63)(H,58,68)(H,59,64)(H,60,65)(H,61,67)(H,69,70)(H,71,72)/b20-19+,30-24+,37-9+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1
InChI KeyMPMAWWUGDHJXMB-GJVNGLMXSA-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
Planktothrix rubescensNPAtlas
Chemical Taxonomy
ClassificationNot classified
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
logP2.84ALOGPS
logP2.85ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)3.41ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area303.32 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity272.06 m³·mol⁻¹ChemAxon
Polarizability109.11 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028751  
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 Compound146684777  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Niedermeyer TH, Schmieder P, Kurmayer R: Isolation of Microcystins from the Cyanobacterium Planktothrix rubescens Strain No80. Nat Prod Bioprospect. 2014 Feb;4(1):37-45. doi: 10.1007/s13659-013-0001-3. Epub 2014 Feb 18. [PubMed:24660135  ]