Np mrd loader

Showing NP-Card for Hypsiziprenol-A9 (NP0001827)

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Record Information
Version2.0
Created at2020-10-21 16:45:47 UTC
Updated at2021-07-15 16:45:23 UTC
NP-MRD IDNP0001827
Secondary Accession NumbersNone
Natural Product Identification
Common NameHypsiziprenol-A9
Provided ByNPAtlasNPAtlas Logo
Description Hypsiziprenol-A9 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0001827 (Hypsiziprenol-A9)


  Mrv1652307012117063D          

138137  0  0  0  0            999 V2000
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 51134  1  0  0  0  0
 51135  1  0  0  0  0
 52136  1  0  0  0  0
 52137  1  0  0  0  0
 52138  1  0  0  0  0
M  END
Download

3D MOL for NP0001827 (Hypsiziprenol-A9)

     RDKit          3D

138137  0  0  0  0  0  0  0  0999 V2000
  -17.1822    2.0593   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0523   -0.9283    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4578   -1.3772    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3717    0.2929    1.5596 O   0  0  0  0  0  0  0  0  0  0  0  0
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 52138  1  0
M  END
Download

3D SDF for NP0001827 (Hypsiziprenol-A9)


  Mrv1652307012117063D          

138137  0  0  0  0            999 V2000
  -17.1822    2.0593   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0918    2.5228   -3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5566    2.0241   -1.9951 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.2421    0.7696   -1.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8209    3.0083   -1.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0853    1.8419   -2.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5767    0.8630   -3.0770 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0674    0.8844   -2.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4202   -0.1917   -2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1383   -1.4748   -2.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5629   -0.5383   -0.9937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0709   -0.4906   -0.7341 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7618   -0.9031    0.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4369   -0.0140    1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2484   -2.2029    0.8636 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0001827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@](C([H])=C([H])[H])(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])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+/t39-,40-,41+,42+,43-,44+,45+/m0/s1

> <INCHI_KEY>
RBDIOUBPOLHFMP-NNLKUIAGSA-N

> <FORMULA>
C45H86O7

> <MOLECULAR_WEIGHT>
739.176

> <EXACT_MASS>
738.637355109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
93.76759774605519

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6E,11R,15S,19R,23S,27S,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
8.340003535666664

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.302362233146667

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459388332284323

> <JCHEM_PKA_STRONGEST_BASIC>
-0.09711066998191198

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
222.2794

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E,11R,15S,19R,23S,27S,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0001827 (Hypsiziprenol-A9)

     RDKit          3D

138137  0  0  0  0  0  0  0  0999 V2000
  -17.1822    2.0593   -3.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0918    2.5228   -3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.5767    0.8630   -3.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0001827 (Hypsiziprenol-A9)

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     -17.182   2.059  -3.834  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.092   2.523  -3.273  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.557   2.024  -1.995  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.242   0.770  -1.509  0.00  0.00           C+0
HETATM    5  O   UNK     0     -15.821   3.008  -1.012  0.00  0.00           O+0
HETATM    6  C   UNK     0     -14.085   1.842  -2.034  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.577   0.863  -3.077  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.067   0.884  -2.892  0.00  0.00           C+0
HETATM    9  C   UNK     0     -11.420  -0.192  -2.575  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.138  -1.475  -2.385  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.931  -0.135  -2.377  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.563  -0.538  -0.994  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.071  -0.491  -0.734  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.762  -0.903   0.664  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.437  -0.014   1.693  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.248  -2.203   0.864  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.295  -0.921   1.031  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.655   0.420   0.876  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.219   0.559   1.238  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.840   0.302   2.650  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.065  -1.064   3.188  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.772   1.141   3.431  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.523   0.898   3.027  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.306   0.473   2.300  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.020  -0.976   2.412  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.314  -1.414   1.773  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.351  -2.926   1.996  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.232  -1.180   0.430  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.449  -0.741   2.485  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.834  -1.177   1.964  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.808  -0.455   2.839  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.223  -0.717   2.760  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.514  -2.215   3.053  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.778  -0.110   3.968  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.132  -0.248   1.695  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.875  -0.698   0.306  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.796  -0.353  -0.773  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.191  -0.825  -0.862  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.825  -0.290  -2.108  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.002  -2.255  -1.251  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.052  -0.928   0.295  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.458  -1.377   0.167  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.523  -0.564  -0.456  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.919   0.695   0.239  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.938   1.773   0.448  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.372   0.293   1.560  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.161   1.270  -0.455  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.907   1.549  -1.889  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.090   2.160  -2.571  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.753   1.485  -3.484  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.922   2.112  -4.152  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.337   0.072  -3.800  0.00  0.00           C+0
HETATM   53  H   UNK     0     -17.524   2.466  -4.775  0.00  0.00           H+0
HETATM   54  H   UNK     0     -17.741   1.284  -3.370  0.00  0.00           H+0
HETATM   55  H   UNK     0     -15.543   3.318  -3.757  0.00  0.00           H+0
HETATM   56  H   UNK     0     -15.675   0.443  -0.599  0.00  0.00           H+0
HETATM   57  H   UNK     0     -16.221  -0.044  -2.231  0.00  0.00           H+0
HETATM   58  H   UNK     0     -17.283   0.980  -1.176  0.00  0.00           H+0
HETATM   59  H   UNK     0     -15.312   3.817  -1.289  0.00  0.00           H+0
HETATM   60  H   UNK     0     -13.657   1.536  -1.052  0.00  0.00           H+0
HETATM   61  H   UNK     0     -13.635   2.857  -2.249  0.00  0.00           H+0
HETATM   62  H   UNK     0     -13.837   1.123  -4.103  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.984  -0.125  -2.850  0.00  0.00           H+0
HETATM   64  H   UNK     0     -11.616   1.875  -3.054  0.00  0.00           H+0
HETATM   65  H   UNK     0     -12.736  -1.750  -3.268  0.00  0.00           H+0
HETATM   66  H   UNK     0     -11.408  -2.333  -2.267  0.00  0.00           H+0
HETATM   67  H   UNK     0     -12.819  -1.417  -1.532  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.492  -0.788  -3.156  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.553   0.897  -2.573  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.884  -1.596  -0.837  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.097   0.041  -0.212  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.686   0.487  -1.042  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.589  -1.248  -1.419  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.931  -0.202   2.661  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.250   1.066   1.450  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.510  -0.249   1.833  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.293  -2.707   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.743  -1.735   0.541  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.324  -1.120   2.147  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.201   1.193   1.504  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.787   0.831  -0.164  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.645  -0.090   0.515  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.948   1.634   1.006  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.940  -1.148   3.903  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.158  -1.863   2.460  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.198  -1.257   3.907  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.623   0.809   4.360  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.333   0.706   4.122  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.590   2.016   2.946  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.462   0.767   1.214  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.429   1.112   2.625  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.944  -1.222   3.507  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.854  -1.543   1.980  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.658  -3.292   1.708  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.085  -3.435   1.367  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.428  -3.179   3.085  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.284  -0.224   0.174  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.402   0.344   2.285  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.415  -0.888   3.579  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.855  -0.888   0.917  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.860  -2.292   2.136  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.566   0.645   2.721  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.450  -0.655   3.903  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.966  -2.437   3.999  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.572  -2.303   3.275  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.111  -2.847   2.260  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.536   0.826   3.998  0.00  0.00           H+0
HETATM  108  H   UNK     0       7.182  -0.403   2.026  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.105   0.918   1.670  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.891  -0.171   0.017  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.527  -1.777   0.269  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.256  -0.614  -1.746  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.800   0.788  -0.843  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.317   0.647  -1.935  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.962  -0.155  -2.852  0.00  0.00           H+0
HETATM  116  H   UNK     0       9.477  -1.039  -2.611  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.513  -2.674  -0.481  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.634  -1.657   1.082  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.098   0.049   0.873  0.00  0.00           H+0
HETATM  120  H   UNK     0      10.510  -2.386  -0.370  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.877  -1.680   1.189  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.355  -0.378  -1.552  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.500  -1.199  -0.442  0.00  0.00           H+0
HETATM  124  H   UNK     0      11.503   2.776   0.369  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.144   1.843  -0.290  0.00  0.00           H+0
HETATM  126  H   UNK     0      10.538   1.805   1.509  0.00  0.00           H+0
HETATM  127  H   UNK     0      11.612   0.316   2.185  0.00  0.00           H+0
HETATM  128  H   UNK     0      13.456   2.184   0.080  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.005   0.551  -0.319  0.00  0.00           H+0
HETATM  130  H   UNK     0      12.079   2.314  -1.994  0.00  0.00           H+0
HETATM  131  H   UNK     0      12.608   0.699  -2.509  0.00  0.00           H+0
HETATM  132  H   UNK     0      14.365   3.174  -2.274  0.00  0.00           H+0
HETATM  133  H   UNK     0      16.317   2.904  -3.514  0.00  0.00           H+0
HETATM  134  H   UNK     0      15.549   2.512  -5.113  0.00  0.00           H+0
HETATM  135  H   UNK     0      16.746   1.373  -4.279  0.00  0.00           H+0
HETATM  136  H   UNK     0      13.357   0.110  -4.308  0.00  0.00           H+0
HETATM  137  H   UNK     0      14.289  -0.470  -2.814  0.00  0.00           H+0
HETATM  138  H   UNK     0      15.143  -0.349  -4.444  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3   59                                                       
CONECT    6    3    7   60   61                                             
CONECT    7    6    8   62   63                                             
CONECT    8    7    9   64                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   65   66   67                                             
CONECT   11    9   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   74   75   76                                             
CONECT   16   14   77                                                       
CONECT   17   14   18   78   79                                             
CONECT   18   17   19   80   81                                             
CONECT   19   18   20   82   83                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20   84   85   86                                             
CONECT   22   20   87                                                       
CONECT   23   20   24   88   89                                             
CONECT   24   23   25   90   91                                             
CONECT   25   24   26   92   93                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   94   95   96                                             
CONECT   28   26   97                                                       
CONECT   29   26   30   98   99                                             
CONECT   30   29   31  100  101                                             
CONECT   31   30   32  102  103                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32  104  105  106                                             
CONECT   34   32  107                                                       
CONECT   35   32   36  108  109                                             
CONECT   36   35   37  110  111                                             
CONECT   37   36   38  112  113                                             
CONECT   38   37   39   40   41                                             
CONECT   39   38  114  115  116                                             
CONECT   40   38  117                                                       
CONECT   41   38   42  118  119                                             
CONECT   42   41   43  120  121                                             
CONECT   43   42   44  122  123                                             
CONECT   44   43   45   46   47                                             
CONECT   45   44  124  125  126                                             
CONECT   46   44  127                                                       
CONECT   47   44   48  128  129                                             
CONECT   48   47   49  130  131                                             
CONECT   49   48   50  132                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  133  134  135                                             
CONECT   52   50  136  137  138                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   18                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   23                                                            
CONECT   90   24                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   27                                                            
CONECT   95   27                                                            
CONECT   96   27                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   31                                                            
CONECT  104   33                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   35                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   39                                                            
CONECT  115   39                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   41                                                            
CONECT  119   41                                                            
CONECT  120   42                                                            
CONECT  121   42                                                            
CONECT  122   43                                                            
CONECT  123   43                                                            
CONECT  124   45                                                            
CONECT  125   45                                                            
CONECT  126   45                                                            
CONECT  127   46                                                            
CONECT  128   47                                                            
CONECT  129   47                                                            
CONECT  130   48                                                            
CONECT  131   48                                                            
CONECT  132   49                                                            
CONECT  133   51                                                            
CONECT  134   51                                                            
CONECT  135   51                                                            
CONECT  136   52                                                            
CONECT  137   52                                                            
CONECT  138   52                                                            
MASTER        0    0    0    0    0    0    0    0  138    0  274    0
END
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3D PDB for NP0001827 (Hypsiziprenol-A9)

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SMILES for NP0001827 (Hypsiziprenol-A9)
[H]O[C@](C([H])=C([H])[H])(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])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0001827 (Hypsiziprenol-A9)
InChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+/t39-,40-,41+,42+,43-,44+,45+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC45H86O7
Average Mass739.1760 Da
Monoisotopic Mass738.63736 Da
IUPAC Name(3R,6E,11R,15S,19R,23S,27S,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol
Traditional Name(3R,6E,11R,15S,19R,23S,27S,31R)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-1,6,34-triene-3,11,15,19,23,27,31-heptol
CAS Registry NumberNot Available
SMILES
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC\C(C)=C\CCC(C)(O)C=C
InChI Identifier
InChI=1S/C45H86O7/c1-12-39(5,46)24-14-22-38(4)23-15-26-41(7,48)28-17-30-43(9,50)32-19-34-45(11,52)36-20-35-44(10,51)33-18-31-42(8,49)29-16-27-40(6,47)25-13-21-37(2)3/h12,21-22,46-52H,1,13-20,23-36H2,2-11H3/b38-22+
InChI KeyRBDIOUBPOLHFMP-NNLKUIAGSA-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
Hypsizygus marmoreusNPAtlas
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
logP5.51ALOGPS
logP8.34ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-0.097ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area141.61 ŲChemAxon
Rotatable Bond Count31ChemAxon
Refractivity222.28 m³·mol⁻¹ChemAxon
Polarizability93.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA002107  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID4981222  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139583957  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References