Np mrd loader

Showing NP-Card for MC‐LV (NP0007336)

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Record Information
Version2.0
Created at2020-12-09 04:09:49 UTC
Updated at2021-07-15 16:57:18 UTC
NP-MRD IDNP0007336
Secondary Accession NumbersNone
Natural Product Identification
Common NameMC‐LV
Provided ByNPAtlasNPAtlas Logo
Description MC‐LV is found in Hapalosiphon. Based on a literature review very few articles have been published on MC-LV.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0007336 (MC‐LV)


  Mrv1652307012119513D          

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 67138  1  0  0  0  0
M  END
Download

3D MOL for NP0007336 (MC‐LV)

     RDKit          3D

138139  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0007336 (MC‐LV)


  Mrv1652307012119513D          

138139  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007336

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C48H71N7O12/c1-25(2)22-36-45(61)54-40(48(65)66)30(8)42(58)53-39(26(3)4)46(62)50-34(19-18-27(5)23-28(6)37(67-12)24-33-16-14-13-15-17-33)29(7)41(57)51-35(47(63)64)20-21-38(56)55(11)32(10)44(60)49-31(9)43(59)52-36/h13-19,23,25-26,28-31,34-37,39-40H,10,20-22,24H2,1-9,11-12H3,(H,49,60)(H,50,62)(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,63,64)(H,65,66)/b19-18+,27-23+/t28-,29-,30-,31+,34-,35+,36-,37-,39-,40+/m0/s1

> <INCHI_KEY>
AJUZGGJRRWZCKO-LGJGRGOKSA-N

> <FORMULA>
C48H71N7O12

> <MOLECULAR_WEIGHT>
938.133

> <EXACT_MASS>
937.516070754

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
102.37364364417859

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-15-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.361846516333333

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.088568451828496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4428207974110787

> <JCHEM_POLAR_SURFACE_AREA>
278.74

> <JCHEM_REFRACTIVITY>
249.14430000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,8S,11R,12S,15S,18S,19S,22R)-15-isopropyl-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-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 NP0007336 (MC‐LV)

     RDKit          3D

138139  0  0  0  0  0  0  0  0999 V2000
   -5.8249   -6.4216    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4107   -5.1469    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0007336 (MC‐LV)

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      -5.825  -6.422   0.429  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.411  -5.147   0.388  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.717  -4.225   1.483  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.576  -4.735   2.653  0.00  0.00           O+0
HETATM    5  N   UNK     0      -6.132  -2.902   1.432  0.00  0.00           N+0
HETATM    6  C   UNK     0      -5.993  -1.969   0.314  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.784  -1.086   0.488  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.228  -1.179   0.127  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.260  -1.912  -0.116  0.00  0.00           O+0
HETATM   10  N   UNK     0      -7.429   0.188   0.175  0.00  0.00           N+0
HETATM   11  C   UNK     0      -6.701   1.223  -0.585  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.526   1.623  -1.744  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.858   2.225  -1.516  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.868   3.513  -0.736  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.916   1.269  -0.997  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.230   2.283   0.304  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.981   2.507   1.327  0.00  0.00           O+0
HETATM   18  N   UNK     0      -5.086   3.084   0.210  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.689   3.832  -0.960  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.161   5.248  -0.839  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.796   5.570   0.189  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.937   6.218  -1.795  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.174   3.893  -1.104  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.933   4.230  -2.589  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.523   2.624  -0.711  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.352   1.691  -0.379  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.187   2.291  -0.646  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.093   2.768   0.143  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.284   4.084   0.824  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.425   4.002   1.792  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.983   4.361   1.636  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.335   1.752   1.171  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.177   2.118   2.381  0.00  0.00           O+0
HETATM   34  N   UNK     0       0.869   0.493   0.946  0.00  0.00           N+0
HETATM   35  C   UNK     0       1.966   0.095   0.080  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.274   0.410   0.659  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.339  -0.290   0.547  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.666   0.070   1.156  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.788   1.325   1.868  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.691  -0.718   1.002  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.019  -0.523   1.521  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.273   0.296   2.717  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.097  -0.417   0.445  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.442  -0.233   1.090  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.536  -0.128   0.121  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.192  -1.272  -0.306  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.231  -1.243  -1.206  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.662  -0.046  -1.723  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.039   1.105  -1.326  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.003   1.056  -0.426  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.798   0.500  -0.531  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.621  -0.008  -1.791  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.873  -1.412  -0.181  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.334  -1.764  -1.574  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.460  -1.787   0.051  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.381  -1.022  -0.551  0.00  0.00           O+0
HETATM   57  N   UNK     0      -0.074  -2.824   0.809  0.00  0.00           N+0
HETATM   58  C   UNK     0       0.026  -4.251   0.580  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.368  -4.908   1.860  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.520  -4.197   2.881  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.521  -6.261   1.951  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.254  -4.802  -0.015  0.00  0.00           C+0
HETATM   63  C   UNK     0      -2.479  -3.990   0.359  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.431  -4.072  -0.772  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.092  -3.446  -1.828  0.00  0.00           O+0
HETATM   66  N   UNK     0      -4.662  -4.777  -0.772  0.00  0.00           N+0
HETATM   67  C   UNK     0      -5.194  -5.147  -2.070  0.00  0.00           C+0
HETATM   68  H   UNK     0      -6.386  -6.730   1.298  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.656  -7.162  -0.310  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.615  -2.461   2.278  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.917  -2.611  -0.612  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.196  -0.937  -0.415  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.095  -1.679   1.174  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.038  -0.199   1.073  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.179   0.596   0.814  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.812   0.695  -1.008  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.001   2.227  -2.525  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.735   0.649  -2.306  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.233   2.501  -2.558  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.888   4.011  -0.754  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.558   4.256  -1.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.320   3.386   0.264  0.00  0.00           H+0
HETATM   83  H   UNK     0     -10.232   1.555   0.049  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.648   0.212  -1.098  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.886   1.370  -1.572  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.418   3.196   1.038  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.052   3.369  -1.898  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.009   7.188  -1.572  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.843   4.779  -0.566  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.846   5.312  -2.746  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.940   3.789  -2.816  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.669   3.728  -3.244  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.871   1.504  -1.324  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.822   2.892  -0.509  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.376   4.928   0.113  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.058   4.905   1.667  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.099   3.129   1.628  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.082   4.044   2.854  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.440   5.323   1.377  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.766   3.587   1.450  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.794   4.355   2.729  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.410  -0.301   1.496  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.917   0.555  -0.935  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.316   1.344   1.254  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.306  -1.207  -0.025  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.739   1.883   1.738  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.369   1.362   2.893  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.081   2.054   1.321  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.510  -1.652   0.393  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.278  -1.598   1.917  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.760   1.283   2.565  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.078  -0.230   3.346  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.412   0.287   3.382  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.118  -1.405  -0.062  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.616  -1.194   1.665  0.00  0.00           H+0
HETATM  116  H   UNK     0      10.476   0.542   1.877  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.865  -2.226   0.092  0.00  0.00           H+0
HETATM  118  H   UNK     0      13.720  -2.146  -1.519  0.00  0.00           H+0
HETATM  119  H   UNK     0      14.482  -0.037  -2.431  0.00  0.00           H+0
HETATM  120  H   UNK     0      13.405   2.046  -1.753  0.00  0.00           H+0
HETATM  121  H   UNK     0      11.524   1.983  -0.126  0.00  0.00           H+0
HETATM  122  H   UNK     0       8.377   0.837  -2.467  0.00  0.00           H+0
HETATM  123  H   UNK     0       7.735  -0.673  -1.774  0.00  0.00           H+0
HETATM  124  H   UNK     0       9.468  -0.614  -2.162  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.540  -1.901   0.539  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.033  -1.062  -2.017  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.816  -2.758  -1.515  0.00  0.00           H+0
HETATM  128  H   UNK     0       1.413  -1.918  -2.178  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.648  -2.563   1.677  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.841  -4.505  -0.128  0.00  0.00           H+0
HETATM  131  H   UNK     0       0.108  -6.924   1.318  0.00  0.00           H+0
HETATM  132  H   UNK     0      -1.142  -4.905  -1.095  0.00  0.00           H+0
HETATM  133  H   UNK     0      -1.369  -5.828   0.400  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.176  -2.907   0.475  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.929  -4.374   1.280  0.00  0.00           H+0
HETATM  136  H   UNK     0      -4.406  -5.414  -2.792  0.00  0.00           H+0
HETATM  137  H   UNK     0      -5.847  -6.034  -1.979  0.00  0.00           H+0
HETATM  138  H   UNK     0      -5.812  -4.336  -2.511  0.00  0.00           H+0
CONECT    1    2   68   69                                                  
CONECT    2    1    3   66                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   70                                                  
CONECT    6    5    7    8   71                                             
CONECT    7    6   72   73   74                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   75                                                  
CONECT   11   10   12   16   76                                             
CONECT   12   11   13   77   78                                             
CONECT   13   12   14   15   79                                             
CONECT   14   13   80   81   82                                             
CONECT   15   13   83   84   85                                             
CONECT   16   11   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   86                                                  
CONECT   19   18   20   23   87                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   88                                                       
CONECT   23   19   24   25   89                                             
CONECT   24   23   90   91   92                                             
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   93                                                  
CONECT   28   27   29   32   94                                             
CONECT   29   28   30   31   95                                             
CONECT   30   29   96   97   98                                             
CONECT   31   29   99  100  101                                             
CONECT   32   28   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35  102                                                  
CONECT   35   34   36   53  103                                             
CONECT   36   35   37  104                                                  
CONECT   37   36   38  105                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  106  107  108                                             
CONECT   40   38   41  109                                                  
CONECT   41   40   42   43  110                                             
CONECT   42   41  111  112  113                                             
CONECT   43   41   44   51  114                                             
CONECT   44   43   45  115  116                                             
CONECT   45   44   46   50                                                  
CONECT   46   45   47  117                                                  
CONECT   47   46   48  118                                                  
CONECT   48   47   49  119                                                  
CONECT   49   48   50  120                                                  
CONECT   50   49   45  121                                                  
CONECT   51   43   52                                                       
CONECT   52   51  122  123  124                                             
CONECT   53   35   54   55  125                                             
CONECT   54   53  126  127  128                                             
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58  129                                                  
CONECT   58   57   59   62  130                                             
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59  131                                                       
CONECT   62   58   63  132  133                                             
CONECT   63   62   64  134  135                                             
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67    2                                                  
CONECT   67   66  136  137  138                                             
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   14                                                            
CONECT   82   14                                                            
CONECT   83   15                                                            
CONECT   84   15                                                            
CONECT   85   15                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   24                                                            
CONECT   93   27                                                            
CONECT   94   28                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   34                                                            
CONECT  103   35                                                            
CONECT  104   36                                                            
CONECT  105   37                                                            
CONECT  106   39                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   40                                                            
CONECT  110   41                                                            
CONECT  111   42                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   48                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   52                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   57                                                            
CONECT  130   58                                                            
CONECT  131   61                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   67                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  278    0
END
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3D PDB for NP0007336 (MC‐LV)

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SMILES for NP0007336 (MC‐LV)
[H]OC(=O)[C@]1([H])N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(C([H])([H])[H])[C@@]([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])C1([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)O[H])C([H])(C([H])([H])[H])C([H])([H])[H])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]
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INCHI for NP0007336 (MC‐LV)
InChI=1S/C48H71N7O12/c1-25(2)22-36-45(61)54-40(48(65)66)30(8)42(58)53-39(26(3)4)46(62)50-34(19-18-27(5)23-28(6)37(67-12)24-33-16-14-13-15-17-33)29(7)41(57)51-35(47(63)64)20-21-38(56)55(11)32(10)44(60)49-31(9)43(59)52-36/h13-19,23,25-26,28-31,34-37,39-40H,10,20-22,24H2,1-9,11-12H3,(H,49,60)(H,50,62)(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,63,64)(H,65,66)/b19-18+,27-23+/t28-,29-,30-,31+,34-,35+,36-,37-,39-,40+/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(5R,8S,11R,12S,15S,18S,19S,22R)-3,6,9,13,16,20-Hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-15-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylateGenerator
Chemical FormulaC48H71N7O12
Average Mass938.1330 Da
Monoisotopic Mass937.51607 Da
IUPAC Name(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-15-(propan-2-yl)-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
Traditional Name(5R,8S,11R,12S,15S,18S,19S,22R)-15-isopropyl-18-[(1E,3E,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-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
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)\C=C(/C)\C=C\[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]1C)C(O)=O)C(O)=O)C(C)C
InChI Identifier
InChI=1S/C48H71N7O12/c1-25(2)22-36-45(61)54-40(48(65)66)30(8)42(58)53-39(26(3)4)46(62)50-34(19-18-27(5)23-28(6)37(67-12)24-33-16-14-13-15-17-33)29(7)41(57)51-35(47(63)64)20-21-38(56)55(11)32(10)44(60)49-31(9)43(59)52-36/h13-19,23,25-26,28-31,34-37,39-40H,10,20-22,24H2,1-9,11-12H3,(H,49,60)(H,50,62)(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,63,64)(H,65,66)/b19-18+,27-23+/t28-,29-,30-,31+,34-,35+,36-,37-,39-,40+/m0/s1
InChI KeyAJUZGGJRRWZCKO-LGJGRGOKSA-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
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
logP2.38ALOGPS
logP2.36ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)3.44ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area278.74 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity249.14 m³·mol⁻¹ChemAxon
Polarizability102.37 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA028699  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00028030  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound146684729  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References