NP-MRD: Showing NP-Card for Albatrelin E (NP0011408)

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Record Information

Version

2.0

Created at

2021-01-05 21:06:43 UTC

Updated at

2021-07-15 17:08:51 UTC

NP-MRD ID

NP0011408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Albatrelin E

Provided By

NPAtlas

Description

Albatrelin E is found in Albatrellus ovinus. Based on a literature review very few articles have been published on Albatrelin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012121543D          

109110  0  0  0  0            999 V2000
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    0.2506   -2.7689   -3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -3.3341   -3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45109  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C(C2=C(C(=O)C(=O)C(=C2O[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(=C1C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O5/c1-28(2)15-11-17-30(5)19-13-21-32(7)23-25-36-34(9)40(39(46)27-38(36)45)41-35(10)42(47)44(49)37(43(41)48)26-24-33(8)22-14-20-31(6)18-12-16-29(3)4/h15-16,19-20,23-24,27,45-46,48H,11-14,17-18,21-22,25-26H2,1-10H3/b30-19+,31-20+,32-23+,33-24+

> <INCHI_KEY>
GKCYCQRNOJNLHJ-OAEQVLRSSA-N

> <FORMULA>
C44H60O5

> <MOLECULAR_WEIGHT>
668.959

> <EXACT_MASS>
668.444075032

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93229021145794

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phenyl}-5-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-3,5-diene-1,2-dione

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
12.453505359333334

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.569848479276729

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.747772566418117

> <JCHEM_PKA_STRONGEST_BASIC>
-6.127688955571494

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
213.82030000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phenyl}-5-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-3,5-diene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
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   12.5109    1.8936    3.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1205    1.5172    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3606    3.2040    2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -3.3735   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -2.1868   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587   -2.0871    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506   -2.7689   -3.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788   -3.3341   -3.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -3.9564   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  3
 39 40  1  0
 39 41  1  0
 26 42  2  0
 42 43  1  0
 19 44  2  0
 44 45  1  0
 44 46  1  0
 46 47  2  0
 46 48  1  0
 48 49  2  0
 48 16  1  0
 42 20  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  8 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 13 69  1  0
 13 70  1  0
 13 71  1  0
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 15 73  1  0
 15 74  1  0
 18 75  1  0
 22 76  1  0
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 28 81  1  0
 30 82  1  0
 30 83  1  0
 30 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 35 90  1  0
 35 91  1  0
 35 92  1  0
 36 93  1  0
 36 94  1  0
 37 95  1  0
 37 96  1  0
 38 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 41103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 45107  1  0
 45108  1  0
 45109  1  0
M  END

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     -10.173  -1.593  -1.077  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.945  -0.843  -0.020  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.430  -1.585   1.162  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.153   0.445  -0.206  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.893   1.313   0.742  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.056   2.472   1.238  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.871   2.009   1.956  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.980   1.180   3.176  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.627   2.317   1.528  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.487   1.817   2.306  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.734   0.745   1.609  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.107   1.103   0.306  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.976   1.509  -0.833  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.771   1.017   0.224  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.072   1.343  -1.006  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.248   0.207  -1.519  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.940   0.353  -1.684  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.414   1.623  -1.350  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.078  -0.710  -2.174  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.346  -0.544  -2.281  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.883   0.379  -3.137  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.062   1.204  -3.948  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.255   0.498  -3.201  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.079  -0.293  -2.422  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.444  -0.130  -2.531  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.517  -1.211  -1.568  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.389  -2.095  -0.736  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.115  -1.362   0.323  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.430  -1.493   0.516  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.172  -2.416  -0.370  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.087  -0.732   1.590  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.158   0.223   1.143  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.283  -0.377   0.424  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.523  -0.410   0.977  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.726   0.173   2.320  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.591  -1.064   0.188  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.726  -0.146  -0.135  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.398   0.374   1.080  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.507   1.665   1.354  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.947   2.709   0.436  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.190   2.109   2.579  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.144  -1.340  -1.493  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.625  -2.331  -0.515  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.563  -1.899  -2.486  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.752  -3.036  -2.995  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.987  -2.132  -2.328  0.00  0.00           C+0
HETATM   47  O   UNK     0      -3.497  -3.251  -2.612  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.854  -1.072  -1.839  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.091  -1.234  -1.688  0.00  0.00           O+0
HETATM   50  H   UNK     0      -9.436  -2.244  -0.538  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.636  -0.874  -1.736  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.846  -2.248  -1.671  0.00  0.00           H+0
HETATM   53  H   UNK     0     -10.798  -1.380   2.047  0.00  0.00           H+0
HETATM   54  H   UNK     0     -11.398  -2.681   0.935  0.00  0.00           H+0
HETATM   55  H   UNK     0     -12.481  -1.309   1.387  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.775   0.951  -1.102  0.00  0.00           H+0
HETATM   57  H   UNK     0     -12.785   1.716   0.189  0.00  0.00           H+0
HETATM   58  H   UNK     0     -12.318   0.715   1.588  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.700   3.064   1.924  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.796   3.100   0.372  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.027   0.853   3.315  0.00  0.00           H+0
HETATM   62  H   UNK     0      -9.388   0.240   3.094  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.707   1.780   4.067  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.500   2.928   0.659  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.819   1.476   3.326  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.790   2.712   2.482  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.478  -0.100   1.411  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.991   0.245   2.286  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.959   2.567  -1.077  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.615   0.961  -1.746  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.004   1.116  -0.656  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.257   0.686   1.145  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.414   2.258  -0.891  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.779   1.612  -1.797  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.561   2.408  -1.988  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.502   1.869  -4.562  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.652   1.253  -3.904  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.886   0.533  -3.144  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.162  -2.467  -1.473  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.884  -2.983  -0.364  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.579  -0.690   0.977  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.550  -3.371  -0.408  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.145  -2.726   0.086  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.318  -2.028  -1.371  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.460  -1.403   2.401  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.329  -0.082   2.133  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.455   0.817   2.038  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.637   0.962   0.467  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.168  -0.786  -0.568  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.816   1.281   2.297  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.927  -0.144   3.035  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.662  -0.227   2.754  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.167  -1.515  -0.757  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.994  -1.902   0.822  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.506  -0.650  -0.769  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.379   0.740  -0.739  0.00  0.00           H+0
HETATM   97  H   UNK     0      12.825  -0.340   1.776  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.398   2.481  -0.575  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.310   3.717   0.722  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.850   2.707   0.421  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.511   1.894   3.444  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.120   1.517   2.720  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.361   3.204   2.575  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.936  -3.373  -0.716  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.429  -2.187  -0.265  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.159  -2.087   0.458  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.251  -2.769  -3.328  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.279  -3.334  -3.958  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.837  -3.956  -2.387  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56                                                  
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   59   60                                             
CONECT    7    6    8    9                                                  
CONECT    8    7   61   62   63                                             
CONECT    9    7   10   64                                                  
CONECT   10    9   11   65   66                                             
CONECT   11   10   12   67   68                                             
CONECT   12   11   13   14                                                  
CONECT   13   12   69   70   71                                             
CONECT   14   12   15   72                                                  
CONECT   15   14   16   73   74                                             
CONECT   16   15   17   48                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   75                                                       
CONECT   19   17   20   44                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   76                                                       
CONECT   23   21   24   77                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   78                                                       
CONECT   26   24   27   42                                                  
CONECT   27   26   28   79   80                                             
CONECT   28   27   29   81                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   82   83   84                                             
CONECT   31   29   32   85   86                                             
CONECT   32   31   33   87   88                                             
CONECT   33   32   34   89                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   90   91   92                                             
CONECT   36   34   37   93   94                                             
CONECT   37   36   38   95   96                                             
CONECT   38   37   39   97                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   98   99  100                                             
CONECT   41   39  101  102  103                                             
CONECT   42   26   43   20                                                  
CONECT   43   42  104  105  106                                             
CONECT   44   19   45   46                                                  
CONECT   45   44  107  108  109                                             
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   16                                                  
CONECT   49   48                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   15                                                            
CONECT   75   18                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   45                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  220    0
END

RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
  -10.1734   -1.5935   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9448   -0.8431   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4301   -1.5853    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1530    0.4446   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8925    1.3134    0.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0560    2.4720    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8707    2.0092    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9802    1.1802    3.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6266    2.3172    1.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4869    1.8167    2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7335    0.7454    1.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075    1.1032    0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9757    1.5094   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    1.0169    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.3431   -1.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477    0.2071   -1.5191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.3534   -1.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138    1.6231   -1.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -0.7097   -2.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3460   -0.5442   -2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₄H₆₀O₅

Average Mass

668.9590 Da

Monoisotopic Mass

668.44408 Da

IUPAC Name

4-{4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phenyl}-5-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-3,5-diene-1,2-dione

Traditional Name

4-{4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]phenyl}-5-hydroxy-3-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]cyclohexa-3,5-diene-1,2-dione

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC\C(C)=C\CC1=C(O)C=C(O)C(=C1C)C1=C(C)C(=O)C(=O)C(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

InChI Identifier

InChI=1S/C44H60O5/c1-28(2)15-11-17-30(5)19-13-21-32(7)23-25-36-34(9)40(39(46)27-38(36)45)41-35(10)42(47)44(49)37(43(41)48)26-24-33(8)22-14-20-31(6)18-12-16-29(3)4/h15-16,19-20,23-24,27,45-46,48H,11-14,17-18,21-22,25-26H2,1-10H3/b30-19+,31-20+,32-23+,33-24+

InChI Key

GKCYCQRNOJNLHJ-OAEQVLRSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Albatrellus ovinus	NPAtlas	23305465

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.98	ALOGPS
logP	12.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	213.82 m³·mol⁻¹	ChemAxon
Polarizability	81.93 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016606

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Albatrelin E (NP0011408)

MOL for NP0011408 (Albatrelin E)

3D MOL for NP0011408 (Albatrelin E)

3D SDF for NP0011408 (Albatrelin E)

3D-SDF for NP0011408 (Albatrelin E)

PDB for NP0011408 (Albatrelin E)

3D PDB for NP0011408 (Albatrelin E)

SMILES for NP0011408 (Albatrelin E)

INCHI for NP0011408 (Albatrelin E)

Structure for NP0011408 (Albatrelin E)

3D Structure for NP0011408 (Albatrelin E)